CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190103_p7_t0 (2532279)

Formula C₄₆H₆₈N₉O₆

MW 843.1

InChIKey QHDASYFQKOJCMT-WODFZKEDNA-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 -140.97897

PM7_Total_Energy_ev -10013.38983

PM7_Electronic_Energy_ev -131596.49966

PM7_Dipole_Debye 8.76515

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.393

PM7_LUMO_Energy_ev -2.393

PM7_COSMO_Area_square_ang 806.02

PM7_COSMO_Volue_cubic_ang 1084.4

PM7_Electron_Affinity_ev 2.393

PM7_Ionization_Energy_ev 10.393

PM7_Energy_Gap_ev 8

PM7_Global_Hardness_ev 4

PM7_Global_Softness_ev 0.25

PM7_Chemical_Potential_ev -6.393

PM7_Electronigativity_ev 6.393

PM7_Back_Donation_Energy_ev -1

PM7_Electrophilicity_ev 5.108806125

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-(7-phenyl-1~{H}-benzimidazol-2-yl)propyl]amino]-2-oxo-ethyl]amino]-3-oxo-propyl]ammonium

SMILES c1ccc(cc1)c2cccc3c2[nH]c(n3)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)cccc2c1ccccc1)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/h47-48,50-54H/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:30,31,32,33,34,35,29,1,2,3,20,21,4,22,24,25,5,6,7,8,23,26,37,36,38,44,45,46,16,28,9,10,11,41,40,42,27,39,43,12,13,17,18,14,19,15,50,53,47,54,55,48,52,51,49,58,59,60,56,61,57/E:(1,2)(3,4)(5,6)(9,10)(11,12)(15,16)(17,18)/F:m/E:m/rA:129cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;s7s9;d8;d10s11;;;;;;;;;s20;;s22;s20;s21;s22;s14s23;s24s25;s16;;;;;;;s28;;;s13;s15s37;s17s36;s18s38;s19;s30s31s37;s32s33s39;s34s35s43;s11d13;s12s13;s15s26s27;s38;s14s43;s17s39;s16s40;s18s41;s19s42;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;s50;s51;s52;s53;s54;s55;s50;/rC:.868,4.5241,0;1.7355,4.0266,0;.0005,4.0266,0;;1.7355,3.0214,0;.0005,3.0214,0;0,1.0058,0;.868,-.4979,0;.868,2.5137,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;9.0361,-4.4975,0;12.1787,-3.3775,0;14.7536,-3.9858,0;4.1699,-.9977,0;5.6699,-1.1316,0;7.536,-2.6315,0;2.7691,-5.5564,0;3.5123,-6.2278,0;11.5964,-5.9024,0;10.6821,-5.4935,0;3.1757,-4.6413,0;4.3821,-5.7253,0;12.2647,-5.1587,0;10.7861,-4.4974,0;4.1701,-4.7477,0;15.7484,-3.8844,0;13.9657,-1.1852,0;12.8695,-.2916,0;6.0357,1.5024,0;7.0358,.5024,0;6.5361,-4.6316,0;7.5362,-5.6315,0;4.17,-2.9977,0;13.0722,-2.2813,0;7.6699,-1.1315,0;5.0358,.5023,0;13.1735,-3.2762,0;4.1699,-1.9977,0;6.6699,-1.1316,0;7.536,-3.6315,0;12.9708,-1.2865,0;6.0358,.5024,0;7.5361,-4.6315,0;2.6938,-.3126,0;2.6938,1.3168,0;11.769,-4.2898,0;8.6699,-1.1315,0;8.536,-3.6315,0;5.0359,-.4977,0;14.1684,-3.1749,0;5.1699,-1.9977,0;6.6699,-2.1316,0;8.5361,-5.3635,0;11.5935,-2.5666,0;14.3439,-4.898,0;3.3038,-.4978,0;5.1698,-.2656,0;8.402,-2.1315,0;.868,5.0241,0;2.1682,4.2772,0;-.4321,4.2772,0;-.4327,-.2506,0;2.1692,2.7727,0;-.4332,2.7727,0;-.4337,1.2545,0;.8677,-.9979,0;2.4748,-5.9606,0;2.3361,-5.3063,0;3.8061,-6.6324,0;3.1404,-6.562,0;11.346,-6.3352,0;12.0009,-6.1963,0;10.1931,-5.3895,0;10.5272,-5.9689,0;2.7002,-4.4867,0;3.2802,-4.1523,0;4.8571,-5.5694,0;4.5862,-6.1817,0;12.5989,-5.5306,0;12.6702,-4.866,0;10.7341,-4.0001,0;4.6672,-4.6944,0;15.7991,-4.3818,0;15.6977,-3.387,0;16.2458,-3.8338,0;13.915,-.6877,0;14.0164,-1.6826,0;14.4631,-1.1345,0;13.3669,-.241,0;12.3721,-.3423,0;12.8188,.2058,0;5.5357,1.5023,0;6.5357,1.5024,0;6.0357,2.0024,0;7.0358,1.0024,0;7.0358,.0024,0;7.5358,.5024,0;6.5361,-4.1316,0;6.5361,-5.1316,0;6.0361,-4.6316,0;7.0362,-5.6316,0;8.0362,-5.6315,0;7.5362,-6.1315,0;3.67,-2.9978,0;4.67,-2.9977,0;13.5696,-2.2307,0;12.5748,-2.332,0;7.6699,-1.6315,0;7.6698,-.6315,0;5.0358,1.0023,0;13.2242,-3.7736,0;3.6699,-1.9978,0;6.6698,-.6316,0;7.036,-3.6316,0;12.4734,-1.3372,0;6.0358,.0024,0;8.0361,-4.6315,0;2.8483,1.7923,0;8.6699,-1.6315,0;8.6698,-.6315,0;8.786,-3.1984,0;5.4689,-.7477,0;14.3732,-2.7187,0;5.4199,-2.4307,0;6.2369,-2.3816,0;9.1699,-1.1314,0;

Duplicates CHEMBL5190103_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190103_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190103_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190103_p7_t0.sdf

Formula	C₄₆H₆₈N₉O₆
MW	843.1
InChIKey	QHDASYFQKOJCMT-WODFZKEDNA-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	-140.97897
PM7_Total_Energy_ev	-10013.38983
PM7_Electronic_Energy_ev	-131596.49966
PM7_Dipole_Debye	8.76515
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.393
PM7_LUMO_Energy_ev	-2.393
PM7_COSMO_Area_square_ang	806.02
PM7_COSMO_Volue_cubic_ang	1084.4
PM7_Electron_Affinity_ev	2.393
PM7_Ionization_Energy_ev	10.393
PM7_Energy_Gap_ev	8
PM7_Global_Hardness_ev	4
PM7_Global_Softness_ev	0.25
PM7_Chemical_Potential_ev	-6.393
PM7_Electronigativity_ev	6.393
PM7_Back_Donation_Energy_ev	-1
PM7_Electrophilicity_ev	5.108806125
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-(7-phenyl-1~{H}-benzimidazol-2-yl)propyl]amino]-2-oxo-ethyl]amino]-3-oxo-propyl]ammonium
SMILES	c1ccc(cc1)c2cccc3c2[nH]c(n3)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)cccc2c1ccccc1)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/h47-48,50-54H/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:30,31,32,33,34,35,29,1,2,3,20,21,4,22,24,25,5,6,7,8,23,26,37,36,38,44,45,46,16,28,9,10,11,41,40,42,27,39,43,12,13,17,18,14,19,15,50,53,47,54,55,48,52,51,49,58,59,60,56,61,57/E:(1,2)(3,4)(5,6)(9,10)(11,12)(15,16)(17,18)/F:m/E:m/rA:129cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;s7s9;d8;d10s11;;;;;;;;;s20;;s22;s20;s21;s22;s14s23;s24s25;s16;;;;;;;s28;;;s13;s15s37;s17s36;s18s38;s19;s30s31s37;s32s33s39;s34s35s43;s11d13;s12s13;s15s26s27;s38;s14s43;s17s39;s16s40;s18s41;s19s42;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;s50;s51;s52;s53;s54;s55;s50;/rC:.868,4.5241,0;1.7355,4.0266,0;.0005,4.0266,0;;1.7355,3.0214,0;.0005,3.0214,0;0,1.0058,0;.868,-.4979,0;.868,2.5137,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;9.0361,-4.4975,0;12.1787,-3.3775,0;14.7536,-3.9858,0;4.1699,-.9977,0;5.6699,-1.1316,0;7.536,-2.6315,0;2.7691,-5.5564,0;3.5123,-6.2278,0;11.5964,-5.9024,0;10.6821,-5.4935,0;3.1757,-4.6413,0;4.3821,-5.7253,0;12.2647,-5.1587,0;10.7861,-4.4974,0;4.1701,-4.7477,0;15.7484,-3.8844,0;13.9657,-1.1852,0;12.8695,-.2916,0;6.0357,1.5024,0;7.0358,.5024,0;6.5361,-4.6316,0;7.5362,-5.6315,0;4.17,-2.9977,0;13.0722,-2.2813,0;7.6699,-1.1315,0;5.0358,.5023,0;13.1735,-3.2762,0;4.1699,-1.9977,0;6.6699,-1.1316,0;7.536,-3.6315,0;12.9708,-1.2865,0;6.0358,.5024,0;7.5361,-4.6315,0;2.6938,-.3126,0;2.6938,1.3168,0;11.769,-4.2898,0;8.6699,-1.1315,0;8.536,-3.6315,0;5.0359,-.4977,0;14.1684,-3.1749,0;5.1699,-1.9977,0;6.6699,-2.1316,0;8.5361,-5.3635,0;11.5935,-2.5666,0;14.3439,-4.898,0;3.3038,-.4978,0;5.1698,-.2656,0;8.402,-2.1315,0;.868,5.0241,0;2.1682,4.2772,0;-.4321,4.2772,0;-.4327,-.2506,0;2.1692,2.7727,0;-.4332,2.7727,0;-.4337,1.2545,0;.8677,-.9979,0;2.4748,-5.9606,0;2.3361,-5.3063,0;3.8061,-6.6324,0;3.1404,-6.562,0;11.346,-6.3352,0;12.0009,-6.1963,0;10.1931,-5.3895,0;10.5272,-5.9689,0;2.7002,-4.4867,0;3.2802,-4.1523,0;4.8571,-5.5694,0;4.5862,-6.1817,0;12.5989,-5.5306,0;12.6702,-4.866,0;10.7341,-4.0001,0;4.6672,-4.6944,0;15.7991,-4.3818,0;15.6977,-3.387,0;16.2458,-3.8338,0;13.915,-.6877,0;14.0164,-1.6826,0;14.4631,-1.1345,0;13.3669,-.241,0;12.3721,-.3423,0;12.8188,.2058,0;5.5357,1.5023,0;6.5357,1.5024,0;6.0357,2.0024,0;7.0358,1.0024,0;7.0358,.0024,0;7.5358,.5024,0;6.5361,-4.1316,0;6.5361,-5.1316,0;6.0361,-4.6316,0;7.0362,-5.6316,0;8.0362,-5.6315,0;7.5362,-6.1315,0;3.67,-2.9978,0;4.67,-2.9977,0;13.5696,-2.2307,0;12.5748,-2.332,0;7.6699,-1.6315,0;7.6698,-.6315,0;5.0358,1.0023,0;13.2242,-3.7736,0;3.6699,-1.9978,0;6.6698,-.6316,0;7.036,-3.6316,0;12.4734,-1.3372,0;6.0358,.0024,0;8.0361,-4.6315,0;2.8483,1.7923,0;8.6699,-1.6315,0;8.6698,-.6315,0;8.786,-3.1984,0;5.4689,-.7477,0;14.3732,-2.7187,0;5.4199,-2.4307,0;6.2369,-2.3816,0;9.1699,-1.1314,0;
Duplicates	CHEMBL5190103_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190103_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190103_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190103_p7_t0.sdf