CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199877_p0 (2542871)

Formula C₃₅H₄₈N₆O₆

MW 648.8

InChIKey DUVYXNLKUDAJRP-XUSUTEMINA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 95

Number_Heavy_Atoms 47

Number_Rings 4

Number_Bonds 98

Rotat_Bonds 20

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 12

HB_Donor 7

HB_Acceptor 6

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP -0.39

logP 3.7251

PSA 189.88

MR 183.235

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -234.93507

PM7_Total_Energy_ev -7837.35028

PM7_Electronic_Energy_ev -98566.60556

PM7_Dipole_Debye 9.62257

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.69

PM7_LUMO_Energy_ev -0.361

PM7_COSMO_Area_square_ang 552.69

PM7_COSMO_Volue_cubic_ang 815.66

PM7_Electron_Affinity_ev 0.361

PM7_Ionization_Energy_ev 8.69

PM7_Energy_Gap_ev 8.329

PM7_Global_Hardness_ev 4.1645

PM7_Global_Softness_ev 0.24012486492976348

PM7_Chemical_Potential_ev -4.5255

PM7_Electronigativity_ev 4.5255

PM7_Back_Donation_Energy_ev -1.041125

PM7_Electrophilicity_ev 2.4588966562612558

OPENEYE_Name (2~{S})-2-[[(2~{S})-1-[(2~{S})-2-[[(1~{S},2~{S})-2-[[(2~{S})-2-amino-3-methyl-butanoyl]amino]-1-hydroxy-3-methyl-butyl]amino]-3-phenyl-propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1~{H}-indol-3-yl)propanoic acid

SMILES c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NC(C(=O)O)Cc3c[nH]c4c3cccc4)NC(C(C(C)C)NC(=O)C(C(C)C)N)O

Canonical_SMILES OC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)N[C@H]([C@H](C(C)C)NC(=O)[C@H](C(C)C)N)O

InChI 1/C35H48N6O6/c1-20(2)29(36)32(43)40-30(21(3)4)33(44)38-26(17-22-11-6-5-7-12-22)34(45)41-16-10-15-28(41)31(42)39-27(35(46)47)18-23-19-37-25-14-9-8-13-24(23)25/h5-9,11-14,19-21,26-30,33,37-38,44H,10,15-18,36H2,1-4H3,(H,39,42)(H,40,43)(H,46,47)/f/h39-40,46H

InChI_3D 1S/C35H48N6O6/c1-20(2)29(36)32(43)40-30(21(3)4)33(44)38-26(17-22-11-6-5-7-12-22)34(45)41-16-10-15-28(41)31(42)39-27(35(46)47)18-23-19-37-25-14-9-8-13-24(23)25/h5-9,11-14,19-21,26-30,33,37-38,44H,10,15-18,36H2,1-4H3,(H,39,42)(H,40,43)(H,46,47)/t26-,27-,28-,29-,30-,33-/m0/s1

AuxInfo 1/1/N:23,24,25,26,1,3,4,2,5,19,7,8,6,9,20,21,27,28,10,32,33,12,13,11,14,29,31,22,30,34,15,17,35,16,18,38,36,41,39,40,37,42,44,47,43,45,46/E:(1,2)(3,4)(6,7)(11,12)(46,47)/F:23,24,25,26,1,3,4,2,5,19,7,8,6,9,20,21,27,28,10,32,33,12,13,11,14,29,31,22,30,34,15,17,35,16,18,38,36,41,39,40,37,42,44,47,43,46,45/E:(1,2)(3,4)(6,7)(11,12)/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;d7s8;d10s11;d9s11;;;;;;s19;s19;s15s20;;;;;s12;s13;s16s27;s17;s18s28;s23s24s30;s25s26;s33;s34;s10s14;s16s21s22;s30;s15s31;s17s34;s29s35;d15;d16;d17;d18;s18;s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;s34;s35;s36;s38;s38;s39;s40;s41;s46;s47;/rC:7.1069,-8.4094,0;;6.4379,-9.1527,0;6.8031,-7.4566,0;0,1.0058,0;.868,-.4978,0;5.4552,-8.9411,0;5.8204,-7.245,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;5.1415,-7.9862,0;2.6938,-.3125,0;1.736,1.0058,0;3.1833,-4.6221,0;3.3968,-6.5876,0;.6372,-9.4366,0;4.4945,-2.619,0;.6187,-4.7515,0;1.2896,-4.008,0;1.1199,-5.6167,0;2.2051,-4.4142,0;-.96,-11.0014,0;-2.2184,-10.3561,0;3.5888,-10.4465,0;2.9435,-11.7049,0;4.1639,-7.7757,0;3.2345,-1.9769,0;3.1863,-7.5652,0;-.3147,-9.7431,0;3.5435,-2.9279,0;-1.2665,-10.0496,0;2.637,-10.753,0;2.3305,-9.8012,0;2.0239,-8.8493,0;2.6938,1.3169,0;2.0994,-5.4132,0;-.6212,-8.7912,0;3.8524,-3.879,0;1.3786,-10.1077,0;2.9758,-8.5428,0;3.4922,-5.5732,0;4.3487,-6.2811,0;.8477,-8.459,0;5.2377,-3.2881,0;4.7025,-1.6408,0;1.7174,-7.8974,0;7.5957,-8.5146,0;-.4327,-.2506,0;6.5918,-9.6284,0;7.1392,-7.0864,0;-.4337,1.2545,0;.8677,-.9978,0;5.1208,-9.3128,0;5.6686,-6.7686,0;.868,2.0138,0;3.7858,.5023,0;.2842,-4.3798,0;.2143,-5.0456,0;1.5394,-3.5748,0;.8852,-3.714,0;.6631,-5.8198,0;1.2732,-6.0926,0;2.3593,-3.9385,0;-1.436,-11.1547,0;-.4841,-10.8482,0;-.8068,-11.4774,0;-2.0651,-10.832,0;-2.3717,-9.8801,0;-2.6943,-10.5093,0;3.7421,-10.9225,0;3.4356,-9.9706,0;4.0648,-10.2933,0;3.4194,-11.5516,0;2.4675,-11.8581,0;3.0967,-12.1808,0;4.0587,-8.2645,0;4.2692,-7.2869,0;2.759,-2.1314,0;3.71,-1.8224,0;2.6975,-7.4599,0;-.1614,-10.219,0;3.0679,-3.0824,0;-1.4198,-9.5736,0;2.161,-10.9063,0;2.8064,-9.6479,0;1.548,-9.0025,0;2.8483,1.7924,0;-.2856,-8.4205,0;-1.11,-8.686,0;4.3415,-3.983,0;1.2733,-10.5965,0;3.3465,-8.8783,0;5.178,-1.4864,0;1.2286,-7.7922,0;

Duplicates CHEMBL5199877_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199877_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199877_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199877_p0.sdf

Formula	C₃₅H₄₈N₆O₆
MW	648.8
InChIKey	DUVYXNLKUDAJRP-XUSUTEMINA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	95
Number_Heavy_Atoms	47
Number_Rings	4
Number_Bonds	98
Rotat_Bonds	20
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	12
HB_Donor	7
HB_Acceptor	6
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	-0.39
logP	3.7251
PSA	189.88
MR	183.235
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-234.93507
PM7_Total_Energy_ev	-7837.35028
PM7_Electronic_Energy_ev	-98566.60556
PM7_Dipole_Debye	9.62257
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.69
PM7_LUMO_Energy_ev	-0.361
PM7_COSMO_Area_square_ang	552.69
PM7_COSMO_Volue_cubic_ang	815.66
PM7_Electron_Affinity_ev	0.361
PM7_Ionization_Energy_ev	8.69
PM7_Energy_Gap_ev	8.329
PM7_Global_Hardness_ev	4.1645
PM7_Global_Softness_ev	0.24012486492976348
PM7_Chemical_Potential_ev	-4.5255
PM7_Electronigativity_ev	4.5255
PM7_Back_Donation_Energy_ev	-1.041125
PM7_Electrophilicity_ev	2.4588966562612558
OPENEYE_Name	(2~{S})-2-[[(2~{S})-1-[(2~{S})-2-[[(1~{S},2~{S})-2-[[(2~{S})-2-amino-3-methyl-butanoyl]amino]-1-hydroxy-3-methyl-butyl]amino]-3-phenyl-propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1~{H}-indol-3-yl)propanoic acid
SMILES	c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NC(C(=O)O)Cc3c[nH]c4c3cccc4)NC(C(C(C)C)NC(=O)C(C(C)C)N)O
Canonical_SMILES	OC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)N[C@H]([C@H](C(C)C)NC(=O)[C@H](C(C)C)N)O
InChI	1/C35H48N6O6/c1-20(2)29(36)32(43)40-30(21(3)4)33(44)38-26(17-22-11-6-5-7-12-22)34(45)41-16-10-15-28(41)31(42)39-27(35(46)47)18-23-19-37-25-14-9-8-13-24(23)25/h5-9,11-14,19-21,26-30,33,37-38,44H,10,15-18,36H2,1-4H3,(H,39,42)(H,40,43)(H,46,47)/f/h39-40,46H
InChI_3D	1S/C35H48N6O6/c1-20(2)29(36)32(43)40-30(21(3)4)33(44)38-26(17-22-11-6-5-7-12-22)34(45)41-16-10-15-28(41)31(42)39-27(35(46)47)18-23-19-37-25-14-9-8-13-24(23)25/h5-9,11-14,19-21,26-30,33,37-38,44H,10,15-18,36H2,1-4H3,(H,39,42)(H,40,43)(H,46,47)/t26-,27-,28-,29-,30-,33-/m0/s1
AuxInfo	1/1/N:23,24,25,26,1,3,4,2,5,19,7,8,6,9,20,21,27,28,10,32,33,12,13,11,14,29,31,22,30,34,15,17,35,16,18,38,36,41,39,40,37,42,44,47,43,45,46/E:(1,2)(3,4)(6,7)(11,12)(46,47)/F:23,24,25,26,1,3,4,2,5,19,7,8,6,9,20,21,27,28,10,32,33,12,13,11,14,29,31,22,30,34,15,17,35,16,18,38,36,41,39,40,37,42,44,47,43,46,45/E:(1,2)(3,4)(6,7)(11,12)/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;d7s8;d10s11;d9s11;;;;;;s19;s19;s15s20;;;;;s12;s13;s16s27;s17;s18s28;s23s24s30;s25s26;s33;s34;s10s14;s16s21s22;s30;s15s31;s17s34;s29s35;d15;d16;d17;d18;s18;s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;s34;s35;s36;s38;s38;s39;s40;s41;s46;s47;/rC:7.1069,-8.4094,0;;6.4379,-9.1527,0;6.8031,-7.4566,0;0,1.0058,0;.868,-.4978,0;5.4552,-8.9411,0;5.8204,-7.245,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;5.1415,-7.9862,0;2.6938,-.3125,0;1.736,1.0058,0;3.1833,-4.6221,0;3.3968,-6.5876,0;.6372,-9.4366,0;4.4945,-2.619,0;.6187,-4.7515,0;1.2896,-4.008,0;1.1199,-5.6167,0;2.2051,-4.4142,0;-.96,-11.0014,0;-2.2184,-10.3561,0;3.5888,-10.4465,0;2.9435,-11.7049,0;4.1639,-7.7757,0;3.2345,-1.9769,0;3.1863,-7.5652,0;-.3147,-9.7431,0;3.5435,-2.9279,0;-1.2665,-10.0496,0;2.637,-10.753,0;2.3305,-9.8012,0;2.0239,-8.8493,0;2.6938,1.3169,0;2.0994,-5.4132,0;-.6212,-8.7912,0;3.8524,-3.879,0;1.3786,-10.1077,0;2.9758,-8.5428,0;3.4922,-5.5732,0;4.3487,-6.2811,0;.8477,-8.459,0;5.2377,-3.2881,0;4.7025,-1.6408,0;1.7174,-7.8974,0;7.5957,-8.5146,0;-.4327,-.2506,0;6.5918,-9.6284,0;7.1392,-7.0864,0;-.4337,1.2545,0;.8677,-.9978,0;5.1208,-9.3128,0;5.6686,-6.7686,0;.868,2.0138,0;3.7858,.5023,0;.2842,-4.3798,0;.2143,-5.0456,0;1.5394,-3.5748,0;.8852,-3.714,0;.6631,-5.8198,0;1.2732,-6.0926,0;2.3593,-3.9385,0;-1.436,-11.1547,0;-.4841,-10.8482,0;-.8068,-11.4774,0;-2.0651,-10.832,0;-2.3717,-9.8801,0;-2.6943,-10.5093,0;3.7421,-10.9225,0;3.4356,-9.9706,0;4.0648,-10.2933,0;3.4194,-11.5516,0;2.4675,-11.8581,0;3.0967,-12.1808,0;4.0587,-8.2645,0;4.2692,-7.2869,0;2.759,-2.1314,0;3.71,-1.8224,0;2.6975,-7.4599,0;-.1614,-10.219,0;3.0679,-3.0824,0;-1.4198,-9.5736,0;2.161,-10.9063,0;2.8064,-9.6479,0;1.548,-9.0025,0;2.8483,1.7924,0;-.2856,-8.4205,0;-1.11,-8.686,0;4.3415,-3.983,0;1.2733,-10.5965,0;3.3465,-8.8783,0;5.178,-1.4864,0;1.2286,-7.7922,0;
Duplicates	CHEMBL5199877_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199877_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199877_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199877_p0.sdf