CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112370 (13554)

Formula C₂₉H₃₀Cl₂N₄O₈

MW 633.48

InChIKey PWESWMLIWGKYQQ-NVQIFQBINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 43

Number_Rings 3

Number_Bonds 75

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 12

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 3.58

logP 5.419

PSA 176.93

MR 156.575

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -272.62904

PM7_Total_Energy_ev -7608.13202

PM7_Electronic_Energy_ev -73074.32187

PM7_Dipole_Debye 5.043

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.715

PM7_LUMO_Energy_ev -1.494

PM7_COSMO_Area_square_ang 586.61

PM7_COSMO_Volue_cubic_ang 729.28

PM7_Electron_Affinity_ev 1.494

PM7_Ionization_Energy_ev 9.715

PM7_Energy_Gap_ev 8.221

PM7_Global_Hardness_ev 4.1105

PM7_Global_Softness_ev 0.24327940639824838

PM7_Chemical_Potential_ev -5.6045

PM7_Electronigativity_ev 5.6045

PM7_Back_Donation_Energy_ev -1.027625

PM7_Electrophilicity_ev 3.8207541965697605

OPENEYE_Name (3~{S})-3-[[(2~{S})-2-[[(2~{S})-2-(benzyloxycarbonylamino)-3-methyl-butanoyl]amino]propanoyl]amino]-4-[5-(2,6-dichlorophenyl)oxazol-2-yl]-4-oxo-butanoic acid

SMILES c1ccc(cc1)COC(=O)NC(C(=O)NC(C(=O)NC(C(=O)c2ncc(o2)c3c(cccc3Cl)Cl)CC(=O)O)C)C(C)C

Canonical_SMILES OC(=O)C[C@@H](C(=O)c1ncc(o1)c1c(Cl)cccc1Cl)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)OCc1ccccc1)C

InChI 1/C29H30Cl2N4O8/c1-15(2)24(35-29(41)42-14-17-8-5-4-6-9-17)27(40)33-16(3)26(39)34-20(12-22(36)37)25(38)28-32-13-21(43-28)23-18(30)10-7-11-19(23)31/h4-11,13,15-16,20,24H,12,14H2,1-3H3,(H,33,40)(H,34,39)(H,35,41)(H,36,37)/f/h33-36H

InChI_3D 1S/C29H30Cl2N4O8/c1-15(2)24(35-29(41)42-14-17-8-5-4-6-9-17)27(40)33-16(3)26(39)34-20(12-22(36)37)25(38)28-32-13-21(43-28)23-18(30)10-7-11-19(23)31/h4-11,13,15-16,20,24H,12,14H2,1-3H3,(H,33,40)(H,34,39)(H,35,41)(H,36,37)/t16-,20-,24-/m0/s1

AuxInfo 1/1/N:22,23,21,1,2,3,4,5,6,7,8,25,9,24,29,27,11,12,13,26,14,19,10,28,16,17,18,15,20,42,43,30,32,31,33,37,40,34,35,36,38,41,39/E:(1,2)(5,6)(8,9)(10,11)(18,19)(30,31)(36,37)/F:22,23,21,1,2,3,4,5,6,7,8,25,9,24,29,27,11,12,13,26,14,19,10,28,16,17,18,15,20,42,43,30,32,31,33,40,37,34,35,36,38,41,39/E:(1,2)(5,6)(8,9)(10,11)(18,19)(30,31)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;;d5s6;s7d10;d8s10;d9s10;;s15;;;;;;;;s11;s19;s16s25;s17s21;s18;s22s23s28;s9d15;s17s26;s18s27;s20s28;d16;d17;d18;d19;d20;s14s15;s19;s20s24;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s31;s32;s33;s40;/rC:1.0948,12.9411,0;.4225,12.2008,0;2.0733,12.7347,0;-3.1677,1.8709,0;.7319,11.2444,0;2.3827,11.7783,0;-2.9537,.8941,0;-2.4229,2.546,0;;-1.2577,1.2606,0;1.7135,11.0283,0;-2.0024,.5855,0;-1.4641,2.2443,0;-.3065,.9519,0;1.3131,.9519,0;2.9782,1.4905,0;1.9018,3.629,0;2.0388,6.0193,0;5.1431,2.0499,0;1.6589,8.3831,0;3.242,5.1135,0;-.1158,6.6172,0;-.1879,8.0296,0;2.0213,10.0768,0;4.1652,2.2591,0;3.1874,2.4683,0;2.5719,4.3713,0;1.2966,6.6894,0;.5543,7.3595,0;1.0014,0,0;2.2095,2.6776,0;1.8296,5.0414,0;1.9667,7.4316,0;3.7204,.8204,0;.9239,3.8382,0;2.9903,6.327,0;5.8132,2.7922,0;.6811,8.5923,0;.5007,1.5426,0;5.4509,1.0985,0;2.329,9.1254,0;-1.7927,-.3923,0;-.7232,2.9159,0;.941,13.4168,0;-.0662,12.3061,0;2.4079,13.1063,0;-3.6439,2.0232,0;.3957,10.8742,0;2.8719,11.6752,0;-3.3241,.5583,0;-2.5299,3.0344,0;-.2944,-.4041,0;2.8709,5.4486,0;3.6131,4.7785,0;3.577,5.4847,0;.2553,6.2822,0;-.4869,6.9523,0;-.4509,6.2461,0;-.523,7.6585,0;.1471,8.4007,0;-.5591,8.3647,0;1.5456,9.9229,0;2.497,10.2307,0;4.2699,2.7481,0;4.0606,1.7702,0;3.292,2.9573,0;2.943,4.0362,0;.9615,6.3182,0;.8894,7.7306,0;1.8744,2.3064,0;1.3539,4.8875,0;2.4556,7.327,0;5.9398,.9939,0;

Duplicates CHEMBL112370

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112370.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112370.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112370.sdf

Formula	C₂₉H₃₀Cl₂N₄O₈
MW	633.48
InChIKey	PWESWMLIWGKYQQ-NVQIFQBINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	43
Number_Rings	3
Number_Bonds	75
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	12
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	3.58
logP	5.419
PSA	176.93
MR	156.575
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-272.62904
PM7_Total_Energy_ev	-7608.13202
PM7_Electronic_Energy_ev	-73074.32187
PM7_Dipole_Debye	5.043
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.715
PM7_LUMO_Energy_ev	-1.494
PM7_COSMO_Area_square_ang	586.61
PM7_COSMO_Volue_cubic_ang	729.28
PM7_Electron_Affinity_ev	1.494
PM7_Ionization_Energy_ev	9.715
PM7_Energy_Gap_ev	8.221
PM7_Global_Hardness_ev	4.1105
PM7_Global_Softness_ev	0.24327940639824838
PM7_Chemical_Potential_ev	-5.6045
PM7_Electronigativity_ev	5.6045
PM7_Back_Donation_Energy_ev	-1.027625
PM7_Electrophilicity_ev	3.8207541965697605
OPENEYE_Name	(3~{S})-3-[[(2~{S})-2-[[(2~{S})-2-(benzyloxycarbonylamino)-3-methyl-butanoyl]amino]propanoyl]amino]-4-[5-(2,6-dichlorophenyl)oxazol-2-yl]-4-oxo-butanoic acid
SMILES	c1ccc(cc1)COC(=O)NC(C(=O)NC(C(=O)NC(C(=O)c2ncc(o2)c3c(cccc3Cl)Cl)CC(=O)O)C)C(C)C
Canonical_SMILES	OC(=O)C[C@@H](C(=O)c1ncc(o1)c1c(Cl)cccc1Cl)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)OCc1ccccc1)C
InChI	1/C29H30Cl2N4O8/c1-15(2)24(35-29(41)42-14-17-8-5-4-6-9-17)27(40)33-16(3)26(39)34-20(12-22(36)37)25(38)28-32-13-21(43-28)23-18(30)10-7-11-19(23)31/h4-11,13,15-16,20,24H,12,14H2,1-3H3,(H,33,40)(H,34,39)(H,35,41)(H,36,37)/f/h33-36H
InChI_3D	1S/C29H30Cl2N4O8/c1-15(2)24(35-29(41)42-14-17-8-5-4-6-9-17)27(40)33-16(3)26(39)34-20(12-22(36)37)25(38)28-32-13-21(43-28)23-18(30)10-7-11-19(23)31/h4-11,13,15-16,20,24H,12,14H2,1-3H3,(H,33,40)(H,34,39)(H,35,41)(H,36,37)/t16-,20-,24-/m0/s1
AuxInfo	1/1/N:22,23,21,1,2,3,4,5,6,7,8,25,9,24,29,27,11,12,13,26,14,19,10,28,16,17,18,15,20,42,43,30,32,31,33,37,40,34,35,36,38,41,39/E:(1,2)(5,6)(8,9)(10,11)(18,19)(30,31)(36,37)/F:22,23,21,1,2,3,4,5,6,7,8,25,9,24,29,27,11,12,13,26,14,19,10,28,16,17,18,15,20,42,43,30,32,31,33,40,37,34,35,36,38,41,39/E:(1,2)(5,6)(8,9)(10,11)(18,19)(30,31)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;;d5s6;s7d10;d8s10;d9s10;;s15;;;;;;;;s11;s19;s16s25;s17s21;s18;s22s23s28;s9d15;s17s26;s18s27;s20s28;d16;d17;d18;d19;d20;s14s15;s19;s20s24;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s31;s32;s33;s40;/rC:1.0948,12.9411,0;.4225,12.2008,0;2.0733,12.7347,0;-3.1677,1.8709,0;.7319,11.2444,0;2.3827,11.7783,0;-2.9537,.8941,0;-2.4229,2.546,0;;-1.2577,1.2606,0;1.7135,11.0283,0;-2.0024,.5855,0;-1.4641,2.2443,0;-.3065,.9519,0;1.3131,.9519,0;2.9782,1.4905,0;1.9018,3.629,0;2.0388,6.0193,0;5.1431,2.0499,0;1.6589,8.3831,0;3.242,5.1135,0;-.1158,6.6172,0;-.1879,8.0296,0;2.0213,10.0768,0;4.1652,2.2591,0;3.1874,2.4683,0;2.5719,4.3713,0;1.2966,6.6894,0;.5543,7.3595,0;1.0014,0,0;2.2095,2.6776,0;1.8296,5.0414,0;1.9667,7.4316,0;3.7204,.8204,0;.9239,3.8382,0;2.9903,6.327,0;5.8132,2.7922,0;.6811,8.5923,0;.5007,1.5426,0;5.4509,1.0985,0;2.329,9.1254,0;-1.7927,-.3923,0;-.7232,2.9159,0;.941,13.4168,0;-.0662,12.3061,0;2.4079,13.1063,0;-3.6439,2.0232,0;.3957,10.8742,0;2.8719,11.6752,0;-3.3241,.5583,0;-2.5299,3.0344,0;-.2944,-.4041,0;2.8709,5.4486,0;3.6131,4.7785,0;3.577,5.4847,0;.2553,6.2822,0;-.4869,6.9523,0;-.4509,6.2461,0;-.523,7.6585,0;.1471,8.4007,0;-.5591,8.3647,0;1.5456,9.9229,0;2.497,10.2307,0;4.2699,2.7481,0;4.0606,1.7702,0;3.292,2.9573,0;2.943,4.0362,0;.9615,6.3182,0;.8894,7.7306,0;1.8744,2.3064,0;1.3539,4.8875,0;2.4556,7.327,0;5.9398,.9939,0;
Duplicates	CHEMBL112370
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112370.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112370.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112370.sdf