CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187159_p7 (2529056)

Formula C₃₂H₄₃ClN₇O₇

MW 673.19

InChIKey OWTHYRYJQYKYDQ-XKYWHPJXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 90

Number_Heavy_Atoms 47

Number_Rings 3

Number_Bonds 92

Rotat_Bonds 22

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 14

HB_Donor 7

HB_Acceptor 6

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -0.77

logP 1.6778

PSA 202.26

MR 176.844

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.18797

PM7_Total_Energy_ev -8144.38193

PM7_Electronic_Energy_ev -93362.60692

PM7_Dipole_Debye 17.71649

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.97

PM7_LUMO_Energy_ev -3.766

PM7_COSMO_Area_square_ang 607.15

PM7_COSMO_Volue_cubic_ang 824.82

PM7_Electron_Affinity_ev 3.766

PM7_Ionization_Energy_ev 10.97

PM7_Energy_Gap_ev 7.204

PM7_Global_Hardness_ev 3.602

PM7_Global_Softness_ev 0.277623542476402

PM7_Chemical_Potential_ev -7.368

PM7_Electronigativity_ev 7.368

PM7_Back_Donation_Energy_ev -0.9005

PM7_Electrophilicity_ev 7.535733481399222

OPENEYE_Name (2~{S})-~{N}-[(1~{S})-1-benzyl-2-oxo-2-(p-tolylmethylamino)ethyl]-2-[[(2~{S})-3-[(2-chloroacetyl)amino]-2-[(2-morpholin-4-ium-4-ylacetyl)amino]propanoyl]amino]butanediamide

SMILES c1ccc(cc1)CC(C(=O)NCc2ccc(cc2)C)NC(=O)C(CC(=O)N)NC(=O)C(CNC(=O)CCl)NC(=O)C[NH+]3CCOCC3

Canonical_SMILES ClCC(=O)NC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCc1ccc(cc1)C)Cc1ccccc1)CC(=O)N)NC(=O)C[NH+]1CCOCC1

InChI 1/C32H42ClN7O7/c1-21-7-9-23(10-8-21)18-36-30(44)24(15-22-5-3-2-4-6-22)38-31(45)25(16-27(34)41)39-32(46)26(19-35-28(42)17-33)37-29(43)20-40-11-13-47-14-12-40/h2-10,24-26H,11-20H2,1H3,(H2,34,41)(H,35,42)(H,36,44)(H,37,43)(H,38,45)(H,39,46)/p+1/fC32H43ClN7O7/h35-40H,34H2/q+1

InChI_3D 1S/C32H42ClN7O7/c1-21-7-9-23(10-8-21)18-36-30(44)24(15-22-5-3-2-4-6-22)38-31(45)25(16-27(34)41)39-32(46)26(19-35-28(42)17-33)37-29(43)20-40-11-13-47-14-12-40/h2-10,24-26H,11-20H2,1H3,(H2,34,41)(H,35,42)(H,36,44)(H,37,43)(H,38,45)(H,39,46)/p+1/t24-,25-,26-/m0/s1

AuxInfo 1/1/N:23,1,2,3,4,5,6,7,8,9,19,20,21,22,24,26,28,25,29,27,10,11,12,30,31,32,13,15,14,16,17,18,47,34,36,35,37,38,39,33,40,42,41,43,44,45,46/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNNOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s8d9;;;;;;;;;s19;s20;s10;s11;s12;s13;s14;s15;;s16s24;s17s26;s18s29;s19s20s27;s13;s16s25;s15s29;s14s32;s17s30;s18s31;d13;d14;d15;d16;d17;d18;s21s22;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s34;s34;s35;s36;s37;s38;s39;s33;/rC:4.1714,-11.4097,0;5.1569,-11.2398,0;3.5271,-10.6448,0;5.5016,-10.2956,0;3.8718,-9.7006,0;8.465,-9.7806,0;9.7951,-8.6666,0;7.8196,-9.0099,0;9.1498,-7.896,0;9.4495,-9.605,0;4.8608,-9.5212,0;8.1587,-8.0637,0;6.7346,-4.3884,0;2.6331,-2.6058,0;1.5716,-6.5809,0;5.8896,-6.7031,0;4.4346,-6.3145,0;3.5743,-5.0785,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;10.0915,-10.3717,0;5.2038,-8.5818,0;7.5167,-7.2971,0;5.968,-5.0304,0;1.9911,-1.8392,0;.8049,-7.223,0;2.1656,-4.9539,0;5.5467,-7.6424,0;5.2013,-5.6725,0;2.9322,-4.3119,0;.8675,-.4975,0;7.674,-4.7313,0;6.8746,-6.5304,0;1.3989,-5.596,0;2.2902,-3.5452,0;4.6073,-7.2995,0;4.5593,-4.9058,0;6.562,-3.4034,0;3.6181,-2.4331,0;2.511,-6.9239,0;5.2476,-5.9364,0;3.4953,-5.9716,0;3.2314,-6.0179,0;.8675,1.5129,0;.0383,-7.865,0;4,-11.8793,0;5.4774,-11.6236,0;3.0348,-10.7319,0;5.9944,-10.2107,0;3.5497,-9.3182,0;8.2942,-10.2505,0;10.2878,-8.581,0;7.3274,-9.0977,0;9.3226,-7.4268,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;10.4749,-10.0507,0;9.7082,-10.6927,0;10.4125,-10.755,0;5.6735,-8.7533,0;4.7341,-8.4103,0;7.1333,-7.6181,0;7.9,-6.976,0;5.647,-4.6471,0;6.289,-5.4138,0;2.3744,-1.5181,0;1.6077,-2.1602,0;1.126,-7.6063,0;.4839,-6.8396,0;2.4866,-5.3372,0;1.8446,-4.5706,0;6.0164,-7.8139,0;5.5223,-6.0558,0;3.3156,-3.9908,0;7.7604,-5.2238,0;8.0573,-4.4103,0;7.0461,-6.0607,0;.9292,-5.4245,0;1.7977,-3.6315,0;4.224,-7.6205,0;4.7307,-4.4361,0;.5465,-.8808,0;

Duplicates CHEMBL5187159_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187159_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187159_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187159_p7.sdf

Formula	C₃₂H₄₃ClN₇O₇
MW	673.19
InChIKey	OWTHYRYJQYKYDQ-XKYWHPJXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	90
Number_Heavy_Atoms	47
Number_Rings	3
Number_Bonds	92
Rotat_Bonds	22
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	14
HB_Donor	7
HB_Acceptor	6
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-0.77
logP	1.6778
PSA	202.26
MR	176.844
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.18797
PM7_Total_Energy_ev	-8144.38193
PM7_Electronic_Energy_ev	-93362.60692
PM7_Dipole_Debye	17.71649
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.97
PM7_LUMO_Energy_ev	-3.766
PM7_COSMO_Area_square_ang	607.15
PM7_COSMO_Volue_cubic_ang	824.82
PM7_Electron_Affinity_ev	3.766
PM7_Ionization_Energy_ev	10.97
PM7_Energy_Gap_ev	7.204
PM7_Global_Hardness_ev	3.602
PM7_Global_Softness_ev	0.277623542476402
PM7_Chemical_Potential_ev	-7.368
PM7_Electronigativity_ev	7.368
PM7_Back_Donation_Energy_ev	-0.9005
PM7_Electrophilicity_ev	7.535733481399222
OPENEYE_Name	(2~{S})-~{N}-[(1~{S})-1-benzyl-2-oxo-2-(p-tolylmethylamino)ethyl]-2-[[(2~{S})-3-[(2-chloroacetyl)amino]-2-[(2-morpholin-4-ium-4-ylacetyl)amino]propanoyl]amino]butanediamide
SMILES	c1ccc(cc1)CC(C(=O)NCc2ccc(cc2)C)NC(=O)C(CC(=O)N)NC(=O)C(CNC(=O)CCl)NC(=O)C[NH+]3CCOCC3
Canonical_SMILES	ClCC(=O)NC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCc1ccc(cc1)C)Cc1ccccc1)CC(=O)N)NC(=O)C[NH+]1CCOCC1
InChI	1/C32H42ClN7O7/c1-21-7-9-23(10-8-21)18-36-30(44)24(15-22-5-3-2-4-6-22)38-31(45)25(16-27(34)41)39-32(46)26(19-35-28(42)17-33)37-29(43)20-40-11-13-47-14-12-40/h2-10,24-26H,11-20H2,1H3,(H2,34,41)(H,35,42)(H,36,44)(H,37,43)(H,38,45)(H,39,46)/p+1/fC32H43ClN7O7/h35-40H,34H2/q+1
InChI_3D	1S/C32H42ClN7O7/c1-21-7-9-23(10-8-21)18-36-30(44)24(15-22-5-3-2-4-6-22)38-31(45)25(16-27(34)41)39-32(46)26(19-35-28(42)17-33)37-29(43)20-40-11-13-47-14-12-40/h2-10,24-26H,11-20H2,1H3,(H2,34,41)(H,35,42)(H,36,44)(H,37,43)(H,38,45)(H,39,46)/p+1/t24-,25-,26-/m0/s1
AuxInfo	1/1/N:23,1,2,3,4,5,6,7,8,9,19,20,21,22,24,26,28,25,29,27,10,11,12,30,31,32,13,15,14,16,17,18,47,34,36,35,37,38,39,33,40,42,41,43,44,45,46/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNNOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s8d9;;;;;;;;;s19;s20;s10;s11;s12;s13;s14;s15;;s16s24;s17s26;s18s29;s19s20s27;s13;s16s25;s15s29;s14s32;s17s30;s18s31;d13;d14;d15;d16;d17;d18;s21s22;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s34;s34;s35;s36;s37;s38;s39;s33;/rC:4.1714,-11.4097,0;5.1569,-11.2398,0;3.5271,-10.6448,0;5.5016,-10.2956,0;3.8718,-9.7006,0;8.465,-9.7806,0;9.7951,-8.6666,0;7.8196,-9.0099,0;9.1498,-7.896,0;9.4495,-9.605,0;4.8608,-9.5212,0;8.1587,-8.0637,0;6.7346,-4.3884,0;2.6331,-2.6058,0;1.5716,-6.5809,0;5.8896,-6.7031,0;4.4346,-6.3145,0;3.5743,-5.0785,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;10.0915,-10.3717,0;5.2038,-8.5818,0;7.5167,-7.2971,0;5.968,-5.0304,0;1.9911,-1.8392,0;.8049,-7.223,0;2.1656,-4.9539,0;5.5467,-7.6424,0;5.2013,-5.6725,0;2.9322,-4.3119,0;.8675,-.4975,0;7.674,-4.7313,0;6.8746,-6.5304,0;1.3989,-5.596,0;2.2902,-3.5452,0;4.6073,-7.2995,0;4.5593,-4.9058,0;6.562,-3.4034,0;3.6181,-2.4331,0;2.511,-6.9239,0;5.2476,-5.9364,0;3.4953,-5.9716,0;3.2314,-6.0179,0;.8675,1.5129,0;.0383,-7.865,0;4,-11.8793,0;5.4774,-11.6236,0;3.0348,-10.7319,0;5.9944,-10.2107,0;3.5497,-9.3182,0;8.2942,-10.2505,0;10.2878,-8.581,0;7.3274,-9.0977,0;9.3226,-7.4268,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;10.4749,-10.0507,0;9.7082,-10.6927,0;10.4125,-10.755,0;5.6735,-8.7533,0;4.7341,-8.4103,0;7.1333,-7.6181,0;7.9,-6.976,0;5.647,-4.6471,0;6.289,-5.4138,0;2.3744,-1.5181,0;1.6077,-2.1602,0;1.126,-7.6063,0;.4839,-6.8396,0;2.4866,-5.3372,0;1.8446,-4.5706,0;6.0164,-7.8139,0;5.5223,-6.0558,0;3.3156,-3.9908,0;7.7604,-5.2238,0;8.0573,-4.4103,0;7.0461,-6.0607,0;.9292,-5.4245,0;1.7977,-3.6315,0;4.224,-7.6205,0;4.7307,-4.4361,0;.5465,-.8808,0;
Duplicates	CHEMBL5187159_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187159_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187159_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187159_p7.sdf