CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190103_p0_t1 (2532278)

Formula C₄₆H₆₈N₉O₆

MW 843.1

InChIKey QHDASYFQKOJCMT-SAJYQIQENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 129

Number_Heavy_Atoms 61

Number_Rings 5

Number_Bonds 133

Rotat_Bonds 25

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 15

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 15

Lipinski_Violations 4

XLogP3 0

XLogP 5.2

logP 5.41

PSA 222.13

MR 242.076

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -147.93091

PM7_Total_Energy_ev -10013.55695

PM7_Electronic_Energy_ev -135396.99363

PM7_Dipole_Debye 6.10591

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.424

PM7_LUMO_Energy_ev -2.361

PM7_COSMO_Area_square_ang 778.23

PM7_COSMO_Volue_cubic_ang 1062.69

PM7_Electron_Affinity_ev 2.361

PM7_Ionization_Energy_ev 10.424

PM7_Energy_Gap_ev 8.063

PM7_Global_Hardness_ev 4.0315

PM7_Global_Softness_ev 0.24804663276696018

PM7_Chemical_Potential_ev -6.3925

PM7_Electronigativity_ev 6.3925

PM7_Back_Donation_Energy_ev -1.007875

PM7_Electrophilicity_ev 5.068095777006077

OPENEYE_Name [(2~{S})-2-[[(2~{S})-2-[[(2~{S})-1-[(2~{S})-2-acetamido-4-methyl-pentanoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-butanoyl]amino]-3-[[(1~{S})-1-(cyclopentylmethyl)-2-[[(1~{S})-2-methyl-1-(4-phenyl-1~{H}-benzimidazol-2-yl)propyl]amino]-2-oxo-ethyl]amino]-3-oxo-propyl]ammonium

SMILES c1ccc(cc1)c2cccc3c2nc([nH]3)C(C(C)C)NC(=O)C(CC4CCCC4)NC(=O)C(C[NH3+])NC(=O)C(C(C)C)NC(=O)C5CCCN5C(=O)C(CC(C)C)NC(=O)C

Canonical_SMILES [NH3+]C[C@@H](C(=O)N[C@H](C(=O)N[C@H](c1[nH]c2c(n1)c(ccc2)c1ccccc1)C(C)C)CC1CCCC1)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)C)CC(C)C

InChI 1/C46H67N9O6/c1-26(2)23-35(48-29(7)56)46(61)55-22-14-21-37(55)44(59)54-39(28(5)6)45(60)51-36(25-47)43(58)50-34(24-30-15-11-12-16-30)42(57)53-38(27(3)4)41-49-33-20-13-19-32(40(33)52-41)31-17-9-8-10-18-31/h8-10,13,17-20,26-28,30,34-39H,11-12,14-16,21-25,47H2,1-7H3,(H,48,56)(H,49,52)(H,50,58)(H,51,60)(H,53,57)(H,54,59)/p+1/fC46H68N9O6/h47-51,53-54H/q+1

InChI_3D 1S/C46H67N9O6/c1-26(2)23-35(48-29(7)56)46(61)55-22-14-21-37(55)44(59)54-39(28(5)6)45(60)51-36(25-47)43(58)50-34(24-30-15-11-12-16-30)42(57)53-38(27(3)4)41-49-33-20-13-19-32(40(33)52-41)31-17-9-8-10-18-31/h8-10,13,17-20,26-28,30,34-39H,11-12,14-16,21-25,47H2,1-7H3,(H,48,56)(H,49,52)(H,50,58)(H,51,60)(H,53,57)(H,54,59)/p+1/t34-,35-,36-,37-,38-,39-/m0/s1

AuxInfo 1/1/N:30,31,32,33,34,35,29,1,2,3,20,21,4,22,24,25,5,6,7,8,23,26,37,36,38,44,45,46,16,28,9,10,12,41,40,42,27,39,43,11,13,17,18,14,19,15,55,52,48,53,54,47,51,50,49,58,59,60,56,61,57/E:(1,2)(3,4)(5,6)(9,10)(11,12)(15,16)(17,18)/F:m/E:m/rA:129cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;s7s9;d10;d8s11;;;;;;;;;s20;;s22;s20;s21;s22;s14s23;s24s25;s16;;;;;;;s28;;;s13;s15s37;s17s36;s18s38;s19;s30s31s37;s32s33s39;s34s35s43;s11d13;s12s13;s15s26s27;s14s43;s17s39;s16s40;s18s41;s19s42;s38;d14;d15;d16;d17;d18;d19;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s41;s42;s43;s44;s45;s46;s48;s50;s51;s52;s53;s54;s55;s55;s55;/rC:.8663,-4.5141,0;-.0009,-4.0161,0;1.7341,-4.0171,0;;-.0004,-3.0109,0;1.7346,-3.0119,0;0,-1.0058,0;.868,.5079,0;.8674,-2.5037,0;.868,-1.5037,0;1.736,-1.0071,0;1.736,0,0;3.2858,-.5036,0;8.3834,7.8627,0;11.526,8.9827,0;9.3607,10.5031,0;5.1517,.9965,0;6.0176,3.4966,0;6.8835,5.9966,0;1.5931,3.3974,0;.9217,2.6541,0;10.9437,6.4578,0;10.0294,6.8667,0;2.5082,2.9907,0;1.4242,1.7844,0;11.612,7.2015,0;10.1334,7.8628,0;2.4017,1.9963,0;8.7756,11.314,0;11.9774,11.7748,0;13.3735,11.5491,0;5.2859,-1.5035,0;6.2858,-.5034,0;5.8834,7.9966,0;4.8834,6.9965,0;4.1517,1.9965,0;11.7517,10.3787,0;5.0176,4.4965,0;4.2858,-.5035,0;10.9408,9.7936,0;5.1517,1.9965,0;6.0176,4.4966,0;6.8834,6.9966,0;12.5626,10.9639,0;5.2858,-.5035,0;5.8834,6.9966,0;2.6938,-1.3184,0;2.6938,.311,0;11.1163,8.0704,0;7.8834,6.9967,0;4.2857,.4965,0;10.3556,10.6045,0;5.1516,2.9965,0;6.0175,5.4966,0;4.0176,4.4964,0;7.8833,8.7287,0;12.5208,9.084,0;8.9511,9.5909,0;6.0178,.4966,0;6.8837,2.9966,0;7.7496,5.4967,0;.866,-5.0141,0;-.4337,-4.2665,0;2.1666,-4.268,0;-.4337,.2487,0;-.434,-2.7619,0;2.1685,-2.7634,0;-.4327,-1.2564,0;.868,1.0079,0;1.1888,3.6916,0;1.8431,3.8304,0;.517,2.3603,0;.5874,3.026,0;10.6933,6.025,0;11.3482,6.1639,0;9.5404,6.9707,0;9.8745,6.3913,0;2.6628,3.4662,0;2.9971,2.8862,0;1.58,1.3093,0;.9677,1.5803,0;11.9462,6.8296,0;12.0175,7.4941,0;10.0814,8.3601,0;2.455,1.4992,0;8.3701,11.0214,0;9.181,11.6066,0;8.483,11.7195,0;11.5719,11.4822,0;12.3828,12.0674,0;11.6848,12.1803,0;13.0809,11.9546,0;13.7789,11.8417,0;13.6661,11.1437,0;4.7859,-1.5035,0;5.7859,-1.5035,0;5.2859,-2.0035,0;6.2858,-.0034,0;6.2858,-1.0034,0;6.7858,-.5034,0;5.3834,7.9965,0;6.3834,7.9966,0;5.8834,8.4966,0;4.8834,7.4965,0;4.8835,6.4965,0;4.3834,6.9965,0;4.1517,1.4965,0;4.1517,2.4965,0;11.4591,10.7842,0;12.0443,9.9733,0;5.0176,3.9965,0;5.0175,4.9965,0;4.2858,-1.0035,0;10.5353,9.501,0;5.6517,1.9965,0;6.5176,4.4966,0;6.8834,7.4966,0;12.8552,10.5585,0;5.2858,-.0035,0;5.8835,6.4966,0;2.8483,.7865,0;8.1335,6.5637,0;3.8527,.7464,0;10.5604,11.0606,0;4.7186,3.2465,0;5.5845,5.7465,0;4.0176,3.9964,0;4.0175,4.9964,0;3.5176,4.4964,0;

Duplicates CHEMBL5190103_p0_t1;CHEMBL5190103_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190103_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190103_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190103_p0_t1.sdf

Formula	C₄₆H₆₈N₉O₆
MW	843.1
InChIKey	QHDASYFQKOJCMT-SAJYQIQENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	129
Number_Heavy_Atoms	61
Number_Rings	5
Number_Bonds	133
Rotat_Bonds	25
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	15
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	15
Lipinski_Violations	4
XLogP3	0
XLogP	5.2
logP	5.41
PSA	222.13
MR	242.076
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-147.93091
PM7_Total_Energy_ev	-10013.55695
PM7_Electronic_Energy_ev	-135396.99363
PM7_Dipole_Debye	6.10591
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.424
PM7_LUMO_Energy_ev	-2.361
PM7_COSMO_Area_square_ang	778.23
PM7_COSMO_Volue_cubic_ang	1062.69
PM7_Electron_Affinity_ev	2.361
PM7_Ionization_Energy_ev	10.424
PM7_Energy_Gap_ev	8.063
PM7_Global_Hardness_ev	4.0315
PM7_Global_Softness_ev	0.24804663276696018
PM7_Chemical_Potential_ev	-6.3925
PM7_Electronigativity_ev	6.3925
PM7_Back_Donation_Energy_ev	-1.007875
PM7_Electrophilicity_ev	5.068095777006077
OPENEYE_Name	[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-1-[(2~{S})-2-acetamido-4-methyl-pentanoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-butanoyl]amino]-3-[[(1~{S})-1-(cyclopentylmethyl)-2-[[(1~{S})-2-methyl-1-(4-phenyl-1~{H}-benzimidazol-2-yl)propyl]amino]-2-oxo-ethyl]amino]-3-oxo-propyl]ammonium
SMILES	c1ccc(cc1)c2cccc3c2nc([nH]3)C(C(C)C)NC(=O)C(CC4CCCC4)NC(=O)C(C[NH3+])NC(=O)C(C(C)C)NC(=O)C5CCCN5C(=O)C(CC(C)C)NC(=O)C
Canonical_SMILES	[NH3+]C[C@@H](C(=O)N[C@H](C(=O)N[C@H](c1[nH]c2c(n1)c(ccc2)c1ccccc1)C(C)C)CC1CCCC1)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)C)CC(C)C
InChI	1/C46H67N9O6/c1-26(2)23-35(48-29(7)56)46(61)55-22-14-21-37(55)44(59)54-39(28(5)6)45(60)51-36(25-47)43(58)50-34(24-30-15-11-12-16-30)42(57)53-38(27(3)4)41-49-33-20-13-19-32(40(33)52-41)31-17-9-8-10-18-31/h8-10,13,17-20,26-28,30,34-39H,11-12,14-16,21-25,47H2,1-7H3,(H,48,56)(H,49,52)(H,50,58)(H,51,60)(H,53,57)(H,54,59)/p+1/fC46H68N9O6/h47-51,53-54H/q+1
InChI_3D	1S/C46H67N9O6/c1-26(2)23-35(48-29(7)56)46(61)55-22-14-21-37(55)44(59)54-39(28(5)6)45(60)51-36(25-47)43(58)50-34(24-30-15-11-12-16-30)42(57)53-38(27(3)4)41-49-33-20-13-19-32(40(33)52-41)31-17-9-8-10-18-31/h8-10,13,17-20,26-28,30,34-39H,11-12,14-16,21-25,47H2,1-7H3,(H,48,56)(H,49,52)(H,50,58)(H,51,60)(H,53,57)(H,54,59)/p+1/t34-,35-,36-,37-,38-,39-/m0/s1
AuxInfo	1/1/N:30,31,32,33,34,35,29,1,2,3,20,21,4,22,24,25,5,6,7,8,23,26,37,36,38,44,45,46,16,28,9,10,12,41,40,42,27,39,43,11,13,17,18,14,19,15,55,52,48,53,54,47,51,50,49,58,59,60,56,61,57/E:(1,2)(3,4)(5,6)(9,10)(11,12)(15,16)(17,18)/F:m/E:m/rA:129cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;s7s9;d10;d8s11;;;;;;;;;s20;;s22;s20;s21;s22;s14s23;s24s25;s16;;;;;;;s28;;;s13;s15s37;s17s36;s18s38;s19;s30s31s37;s32s33s39;s34s35s43;s11d13;s12s13;s15s26s27;s14s43;s17s39;s16s40;s18s41;s19s42;s38;d14;d15;d16;d17;d18;d19;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s41;s42;s43;s44;s45;s46;s48;s50;s51;s52;s53;s54;s55;s55;s55;/rC:.8663,-4.5141,0;-.0009,-4.0161,0;1.7341,-4.0171,0;;-.0004,-3.0109,0;1.7346,-3.0119,0;0,-1.0058,0;.868,.5079,0;.8674,-2.5037,0;.868,-1.5037,0;1.736,-1.0071,0;1.736,0,0;3.2858,-.5036,0;8.3834,7.8627,0;11.526,8.9827,0;9.3607,10.5031,0;5.1517,.9965,0;6.0176,3.4966,0;6.8835,5.9966,0;1.5931,3.3974,0;.9217,2.6541,0;10.9437,6.4578,0;10.0294,6.8667,0;2.5082,2.9907,0;1.4242,1.7844,0;11.612,7.2015,0;10.1334,7.8628,0;2.4017,1.9963,0;8.7756,11.314,0;11.9774,11.7748,0;13.3735,11.5491,0;5.2859,-1.5035,0;6.2858,-.5034,0;5.8834,7.9966,0;4.8834,6.9965,0;4.1517,1.9965,0;11.7517,10.3787,0;5.0176,4.4965,0;4.2858,-.5035,0;10.9408,9.7936,0;5.1517,1.9965,0;6.0176,4.4966,0;6.8834,6.9966,0;12.5626,10.9639,0;5.2858,-.5035,0;5.8834,6.9966,0;2.6938,-1.3184,0;2.6938,.311,0;11.1163,8.0704,0;7.8834,6.9967,0;4.2857,.4965,0;10.3556,10.6045,0;5.1516,2.9965,0;6.0175,5.4966,0;4.0176,4.4964,0;7.8833,8.7287,0;12.5208,9.084,0;8.9511,9.5909,0;6.0178,.4966,0;6.8837,2.9966,0;7.7496,5.4967,0;.866,-5.0141,0;-.4337,-4.2665,0;2.1666,-4.268,0;-.4337,.2487,0;-.434,-2.7619,0;2.1685,-2.7634,0;-.4327,-1.2564,0;.868,1.0079,0;1.1888,3.6916,0;1.8431,3.8304,0;.517,2.3603,0;.5874,3.026,0;10.6933,6.025,0;11.3482,6.1639,0;9.5404,6.9707,0;9.8745,6.3913,0;2.6628,3.4662,0;2.9971,2.8862,0;1.58,1.3093,0;.9677,1.5803,0;11.9462,6.8296,0;12.0175,7.4941,0;10.0814,8.3601,0;2.455,1.4992,0;8.3701,11.0214,0;9.181,11.6066,0;8.483,11.7195,0;11.5719,11.4822,0;12.3828,12.0674,0;11.6848,12.1803,0;13.0809,11.9546,0;13.7789,11.8417,0;13.6661,11.1437,0;4.7859,-1.5035,0;5.7859,-1.5035,0;5.2859,-2.0035,0;6.2858,-.0034,0;6.2858,-1.0034,0;6.7858,-.5034,0;5.3834,7.9965,0;6.3834,7.9966,0;5.8834,8.4966,0;4.8834,7.4965,0;4.8835,6.4965,0;4.3834,6.9965,0;4.1517,1.4965,0;4.1517,2.4965,0;11.4591,10.7842,0;12.0443,9.9733,0;5.0176,3.9965,0;5.0175,4.9965,0;4.2858,-1.0035,0;10.5353,9.501,0;5.6517,1.9965,0;6.5176,4.4966,0;6.8834,7.4966,0;12.8552,10.5585,0;5.2858,-.0035,0;5.8835,6.4966,0;2.8483,.7865,0;8.1335,6.5637,0;3.8527,.7464,0;10.5604,11.0606,0;4.7186,3.2465,0;5.5845,5.7465,0;4.0176,3.9964,0;4.0175,4.9964,0;3.5176,4.4964,0;
Duplicates	CHEMBL5190103_p0_t1;CHEMBL5190103_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190103_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190103_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190103_p0_t1.sdf