CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100221 (246)

Formula C₃₅H₄₉N₅O₈

MW 667.8

InChIKey VIQWRGWKAGIODP-XSHMJWFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 97

Number_Heavy_Atoms 48

Number_Rings 2

Number_Bonds 98

Rotat_Bonds 24

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 13

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 1.83

logP 4.166

PSA 217.02

MR 180.517

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -388.70471

PM7_Total_Energy_ev -8257.93727

PM7_Electronic_Energy_ev -94679.20891

PM7_Dipole_Debye 3.24982

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.114

PM7_LUMO_Energy_ev -0.095

PM7_COSMO_Area_square_ang 618.32

PM7_COSMO_Volue_cubic_ang 858.01

PM7_Electron_Affinity_ev 0.095

PM7_Ionization_Energy_ev 9.114

PM7_Energy_Gap_ev 9.019

PM7_Global_Hardness_ev 4.5095

PM7_Global_Softness_ev 0.22175407473112319

PM7_Chemical_Potential_ev -4.6045

PM7_Electronigativity_ev 4.6045

PM7_Back_Donation_Energy_ev -1.127375

PM7_Electrophilicity_ev 2.350750665262224

OPENEYE_Name (3~{S})-4-amino-3-[[(2~{S})-3-(4-hydroxyphenyl)-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{R})-2-(4-isobutylphenyl)propanoyl]amino]propanoyl]amino]-4-methyl-pentanoyl]amino]propanoyl]amino]-4-oxo-butanoic acid

SMILES c1cc(ccc1CC(C)C)C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CC(=O)O)Cc2ccc(cc2)O)CC(C)C)C)C

Canonical_SMILES CC(C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CC(=O)O)Cc1ccc(cc1)O)NC(=O)[C@@H](NC(=O)[C@@H](c1ccc(cc1)CC(C)C)C)C)C

InChI 1/C35H49N5O8/c1-19(2)15-23-7-11-25(12-8-23)21(5)32(45)37-22(6)33(46)39-28(16-20(3)4)34(47)40-29(17-24-9-13-26(41)14-10-24)35(48)38-27(31(36)44)18-30(42)43/h7-14,19-22,27-29,41H,15-18H2,1-6H3,(H2,36,44)(H,37,45)(H,38,48)(H,39,46)(H,40,47)(H,42,43)/f/h37-40,42H,36H2

InChI_3D 1S/C35H49N5O8/c1-19(2)15-23-7-11-25(12-8-23)21(5)32(45)37-22(6)33(46)39-28(16-20(3)4)34(47)40-29(17-24-9-13-26(41)14-10-24)35(48)38-27(31(36)44)18-30(42)43/h7-14,19-22,27-29,41H,15-18H2,1-6H3,(H2,36,44)(H,37,45)(H,38,48)(H,39,46)(H,40,47)(H,42,43)/t21-,22+,27+,28+,29+/m1/s1

AuxInfo 1/1/N:21,22,23,24,19,20,1,2,5,6,3,4,7,8,26,28,25,27,34,35,29,31,9,10,11,12,30,33,32,18,14,13,15,17,16,36,37,38,40,39,47,46,48,42,41,43,45,44/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)(42,43)/F:21,22,23,24,19,20,1,2,5,6,3,4,7,8,26,28,25,27,34,35,29,31,9,10,11,12,30,33,32,18,14,13,15,17,16,36,37,38,40,39,47,48,46,42,41,43,45,44/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s5d6;s3d4;s7d8;;;;;;;;;;;;;s10;s9;s18;;s11s13s19;s14s27;s15s20;s16s25;s17s28;s21s22s26;s23s24s28;s14;s13s31;s16s30;s17s32;s15s33;d13;d14;d15;d16;d17;d18;s12;s18;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;s34;s35;s36;s36;s37;s38;s39;s40;s47;s48;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.9985,3.0129,0;6.7335,3.0129,0;4.9985,2.0077,0;6.7335,2.0077,0;;5.866,3.5104,0;0,2.0104,0;5.866,1.5,0;0,4.0104,0;8.4641,6.0104,0;1.866,5.5104,0;5.866,6.5104,0;4.366,6.3764,0;8.5981,8.2425,0;-1,3.0104,0;-.134,5.5104,0;1,-2,0;-1,-2,0;2.366,8.3764,0;3.366,9.3764,0;5.866,4.5104,0;0,-1,0;8.0981,7.3764,0;3.366,7.3764,0;0,3.0104,0;7.5981,6.5104,0;.866,5.5104,0;5.866,5.5104,0;3.366,6.3764,0;0,-2,0;3.366,8.3764,0;8.4641,5.0104,0;.866,4.5104,0;6.732,7.0104,0;4.866,5.5104,0;2.366,6.3764,0;-.866,4.5104,0;9.3301,6.5104,0;2.366,4.6444,0;5,7.0104,0;4.866,7.2425,0;9.5981,8.2425,0;5.866,.5,0;8.0981,9.1085,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.5659,3.2635,0;7.1662,3.2635,0;4.5648,1.759,0;7.1673,1.759,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;-.134,6.0104,0;-.134,5.0104,0;-.634,5.5104,0;1,-1.5,0;1,-2.5,0;1.5,-2,0;-1,-2.5,0;-1,-1.5,0;-1.5,-2,0;2.366,8.8764,0;2.366,7.8764,0;1.866,8.3764,0;3.866,9.3764,0;2.866,9.3764,0;3.366,9.8764,0;6.366,4.5104,0;5.366,4.5104,0;.5,-1,0;-.5,-1,0;8.5311,7.1264,0;7.6651,7.6264,0;2.866,7.3764,0;3.866,7.3764,0;.5,3.0104,0;7.3481,6.0774,0;.866,6.0104,0;6.366,5.5104,0;3.366,5.8764,0;0,-2.5,0;3.866,8.3764,0;8.0311,4.7604,0;8.8971,4.7604,0;1.299,4.2604,0;6.732,7.5104,0;4.616,5.0774,0;2.116,6.8094,0;5.433,.25,0;8.3481,9.5415,0;

Duplicates CHEMBL100221

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100221.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100221.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100221.sdf

Formula	C₃₅H₄₉N₅O₈
MW	667.8
InChIKey	VIQWRGWKAGIODP-XSHMJWFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	97
Number_Heavy_Atoms	48
Number_Rings	2
Number_Bonds	98
Rotat_Bonds	24
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	13
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	1.83
logP	4.166
PSA	217.02
MR	180.517
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-388.70471
PM7_Total_Energy_ev	-8257.93727
PM7_Electronic_Energy_ev	-94679.20891
PM7_Dipole_Debye	3.24982
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.114
PM7_LUMO_Energy_ev	-0.095
PM7_COSMO_Area_square_ang	618.32
PM7_COSMO_Volue_cubic_ang	858.01
PM7_Electron_Affinity_ev	0.095
PM7_Ionization_Energy_ev	9.114
PM7_Energy_Gap_ev	9.019
PM7_Global_Hardness_ev	4.5095
PM7_Global_Softness_ev	0.22175407473112319
PM7_Chemical_Potential_ev	-4.6045
PM7_Electronigativity_ev	4.6045
PM7_Back_Donation_Energy_ev	-1.127375
PM7_Electrophilicity_ev	2.350750665262224
OPENEYE_Name	(3~{S})-4-amino-3-[[(2~{S})-3-(4-hydroxyphenyl)-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{R})-2-(4-isobutylphenyl)propanoyl]amino]propanoyl]amino]-4-methyl-pentanoyl]amino]propanoyl]amino]-4-oxo-butanoic acid
SMILES	c1cc(ccc1CC(C)C)C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CC(=O)O)Cc2ccc(cc2)O)CC(C)C)C)C
Canonical_SMILES	CC(C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CC(=O)O)Cc1ccc(cc1)O)NC(=O)[C@@H](NC(=O)[C@@H](c1ccc(cc1)CC(C)C)C)C)C
InChI	1/C35H49N5O8/c1-19(2)15-23-7-11-25(12-8-23)21(5)32(45)37-22(6)33(46)39-28(16-20(3)4)34(47)40-29(17-24-9-13-26(41)14-10-24)35(48)38-27(31(36)44)18-30(42)43/h7-14,19-22,27-29,41H,15-18H2,1-6H3,(H2,36,44)(H,37,45)(H,38,48)(H,39,46)(H,40,47)(H,42,43)/f/h37-40,42H,36H2
InChI_3D	1S/C35H49N5O8/c1-19(2)15-23-7-11-25(12-8-23)21(5)32(45)37-22(6)33(46)39-28(16-20(3)4)34(47)40-29(17-24-9-13-26(41)14-10-24)35(48)38-27(31(36)44)18-30(42)43/h7-14,19-22,27-29,41H,15-18H2,1-6H3,(H2,36,44)(H,37,45)(H,38,48)(H,39,46)(H,40,47)(H,42,43)/t21-,22+,27+,28+,29+/m1/s1
AuxInfo	1/1/N:21,22,23,24,19,20,1,2,5,6,3,4,7,8,26,28,25,27,34,35,29,31,9,10,11,12,30,33,32,18,14,13,15,17,16,36,37,38,40,39,47,46,48,42,41,43,45,44/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)(42,43)/F:21,22,23,24,19,20,1,2,5,6,3,4,7,8,26,28,25,27,34,35,29,31,9,10,11,12,30,33,32,18,14,13,15,17,16,36,37,38,40,39,47,48,46,42,41,43,45,44/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s5d6;s3d4;s7d8;;;;;;;;;;;;;s10;s9;s18;;s11s13s19;s14s27;s15s20;s16s25;s17s28;s21s22s26;s23s24s28;s14;s13s31;s16s30;s17s32;s15s33;d13;d14;d15;d16;d17;d18;s12;s18;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;s34;s35;s36;s36;s37;s38;s39;s40;s47;s48;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.9985,3.0129,0;6.7335,3.0129,0;4.9985,2.0077,0;6.7335,2.0077,0;;5.866,3.5104,0;0,2.0104,0;5.866,1.5,0;0,4.0104,0;8.4641,6.0104,0;1.866,5.5104,0;5.866,6.5104,0;4.366,6.3764,0;8.5981,8.2425,0;-1,3.0104,0;-.134,5.5104,0;1,-2,0;-1,-2,0;2.366,8.3764,0;3.366,9.3764,0;5.866,4.5104,0;0,-1,0;8.0981,7.3764,0;3.366,7.3764,0;0,3.0104,0;7.5981,6.5104,0;.866,5.5104,0;5.866,5.5104,0;3.366,6.3764,0;0,-2,0;3.366,8.3764,0;8.4641,5.0104,0;.866,4.5104,0;6.732,7.0104,0;4.866,5.5104,0;2.366,6.3764,0;-.866,4.5104,0;9.3301,6.5104,0;2.366,4.6444,0;5,7.0104,0;4.866,7.2425,0;9.5981,8.2425,0;5.866,.5,0;8.0981,9.1085,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.5659,3.2635,0;7.1662,3.2635,0;4.5648,1.759,0;7.1673,1.759,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;-.134,6.0104,0;-.134,5.0104,0;-.634,5.5104,0;1,-1.5,0;1,-2.5,0;1.5,-2,0;-1,-2.5,0;-1,-1.5,0;-1.5,-2,0;2.366,8.8764,0;2.366,7.8764,0;1.866,8.3764,0;3.866,9.3764,0;2.866,9.3764,0;3.366,9.8764,0;6.366,4.5104,0;5.366,4.5104,0;.5,-1,0;-.5,-1,0;8.5311,7.1264,0;7.6651,7.6264,0;2.866,7.3764,0;3.866,7.3764,0;.5,3.0104,0;7.3481,6.0774,0;.866,6.0104,0;6.366,5.5104,0;3.366,5.8764,0;0,-2.5,0;3.866,8.3764,0;8.0311,4.7604,0;8.8971,4.7604,0;1.299,4.2604,0;6.732,7.5104,0;4.616,5.0774,0;2.116,6.8094,0;5.433,.25,0;8.3481,9.5415,0;
Duplicates	CHEMBL100221
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100221.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100221.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100221.sdf