CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194031 (2536593)

Formula C₂₈H₂₈ClN₅O₄

MW 534.01

InChIKey CVWRGQVTHMNNQY-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 1.59

logP 2.6766

PSA 102.92

MR 151.022

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.42675

PM7_Total_Energy_ev -6196.04448

PM7_Electronic_Energy_ev -60798.83431

PM7_Dipole_Debye 5.49116

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.984

PM7_LUMO_Energy_ev -0.981

PM7_COSMO_Area_square_ang 479.62

PM7_COSMO_Volue_cubic_ang 633.78

PM7_Electron_Affinity_ev 0.981

PM7_Ionization_Energy_ev 8.984

PM7_Energy_Gap_ev 8.003

PM7_Global_Hardness_ev 4.0015

PM7_Global_Softness_ev 0.24990628514307134

PM7_Chemical_Potential_ev -4.9825

PM7_Electronigativity_ev 4.9825

PM7_Back_Donation_Energy_ev -1.000375

PM7_Electrophilicity_ev 3.1020000312382856

OPENEYE_Name (2~{S})-~{N}-(4-chlorophenyl)-~{N}-methyl-2-[[2-[2-oxo-4-(pyridine-2-carbonyl)piperazin-1-yl]acetyl]amino]-3-phenyl-propanamide

SMILES c1ccc(cc1)CC(C(=O)N(c2ccc(cc2)Cl)C)NC(=O)CN3C(=O)CN(CC3)C(=O)c4ccccn4

Canonical_SMILES O=C(CN1CCN(CC1=O)C(=O)c1ccccn1)N[C@H](C(=O)N(c1ccc(cc1)Cl)C)Cc1ccccc1

InChI 1/C28H28ClN5O4/c1-32(22-12-10-21(29)11-13-22)27(37)24(17-20-7-3-2-4-8-20)31-25(35)18-33-15-16-34(19-26(33)36)28(38)23-9-5-6-14-30-23/h2-14,24H,15-19H2,1H3,(H,31,35)/f/h31H

InChI_3D 1S/C28H28ClN5O4/c1-32(22-12-10-21(29)11-13-22)27(37)24(17-20-7-3-2-4-8-20)31-25(35)18-33-15-16-34(19-26(33)36)28(38)23-9-5-6-14-30-23/h2-14,24H,15-19H2,1H3,(H,31,35)/t24-/m0/s1

AuxInfo 1/1/N:25,1,2,3,4,5,6,7,12,10,11,8,9,13,23,24,26,27,22,14,16,15,17,28,20,18,21,19,38,29,32,33,30,31,36,34,37,35/E:(3,4)(7,8)(10,11)(12,13)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;d8;s9;s4;s5;d6s7;s8d9;s10d11;d12;;s17;;;s18;;s23;;s14;s20;s21s26;d13s17;s18s23s27;s19s22s24;s20s28;s15s21s25;d18;d19;d20;d21;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s32;/rC:-3.1222,8.5247,0;-2.6221,9.3907,0;-2.6273,7.6557,0;;-.8675,.4975,0;-1.6169,9.3878,0;-1.6221,7.6528,0;.5202,10.8926,0;2.0253,11.7557,0;.0201,11.7646,0;1.5253,12.6277,0;.8675,.4975,0;-.8675,1.5027,0;-1.1118,8.5188,0;1.5202,10.8926,0;.5201,12.6366,0;.8675,1.5027,0;2.6098,4.5102,0;1.735,2.0001,0;1.7498,7.0103,0;1.8882,8.5099,0;2.6068,3.5051,0;.875,4.5153,0;.872,3.5102,0;3.3907,9.3715,0;-.1118,8.5158,0;1.7468,6.0103,0;.8882,8.5129,0;0,2.0104,0;1.7439,5.0103,0;1.7379,3.0001,0;.8852,7.5129,0;2.3907,9.3745,0;3.4766,5.0088,0;2.5995,1.4976,0;2.6173,7.5078,0;2.3856,7.6424,0;.0227,13.5041,0;-3.6222,8.5262,0;-2.8715,9.8241,0;-2.8792,7.2238,0;0,-.5,0;-1.3001,.2469,0;-1.3669,9.8208,0;-1.3746,7.2183,0;.2695,10.46,0;2.5253,11.7535,0;-.4799,11.7646,0;1.7778,13.0592,0;1.3001,.2469,0;-1.3012,1.7514,0;3.0993,3.5914,0;2.7783,3.0354,0;.3823,4.4304,0;.7063,4.986,0;.6978,3.0415,0;.3801,3.5994,0;3.3922,9.8715,0;3.3893,8.8715,0;3.8907,9.37,0;-.1103,9.0158,0;-.1133,8.0158,0;2.2468,6.0089,0;1.2468,6.0118,0;.8897,9.0129,0;.4515,7.2642,0;

Duplicates CHEMBL5194031

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194031.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194031.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194031.sdf

Formula	C₂₈H₂₈ClN₅O₄
MW	534.01
InChIKey	CVWRGQVTHMNNQY-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	1.59
logP	2.6766
PSA	102.92
MR	151.022
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.42675
PM7_Total_Energy_ev	-6196.04448
PM7_Electronic_Energy_ev	-60798.83431
PM7_Dipole_Debye	5.49116
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.984
PM7_LUMO_Energy_ev	-0.981
PM7_COSMO_Area_square_ang	479.62
PM7_COSMO_Volue_cubic_ang	633.78
PM7_Electron_Affinity_ev	0.981
PM7_Ionization_Energy_ev	8.984
PM7_Energy_Gap_ev	8.003
PM7_Global_Hardness_ev	4.0015
PM7_Global_Softness_ev	0.24990628514307134
PM7_Chemical_Potential_ev	-4.9825
PM7_Electronigativity_ev	4.9825
PM7_Back_Donation_Energy_ev	-1.000375
PM7_Electrophilicity_ev	3.1020000312382856
OPENEYE_Name	(2~{S})-~{N}-(4-chlorophenyl)-~{N}-methyl-2-[[2-[2-oxo-4-(pyridine-2-carbonyl)piperazin-1-yl]acetyl]amino]-3-phenyl-propanamide
SMILES	c1ccc(cc1)CC(C(=O)N(c2ccc(cc2)Cl)C)NC(=O)CN3C(=O)CN(CC3)C(=O)c4ccccn4
Canonical_SMILES	O=C(CN1CCN(CC1=O)C(=O)c1ccccn1)N[C@H](C(=O)N(c1ccc(cc1)Cl)C)Cc1ccccc1
InChI	1/C28H28ClN5O4/c1-32(22-12-10-21(29)11-13-22)27(37)24(17-20-7-3-2-4-8-20)31-25(35)18-33-15-16-34(19-26(33)36)28(38)23-9-5-6-14-30-23/h2-14,24H,15-19H2,1H3,(H,31,35)/f/h31H
InChI_3D	1S/C28H28ClN5O4/c1-32(22-12-10-21(29)11-13-22)27(37)24(17-20-7-3-2-4-8-20)31-25(35)18-33-15-16-34(19-26(33)36)28(38)23-9-5-6-14-30-23/h2-14,24H,15-19H2,1H3,(H,31,35)/t24-/m0/s1
AuxInfo	1/1/N:25,1,2,3,4,5,6,7,12,10,11,8,9,13,23,24,26,27,22,14,16,15,17,28,20,18,21,19,38,29,32,33,30,31,36,34,37,35/E:(3,4)(7,8)(10,11)(12,13)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;d8;s9;s4;s5;d6s7;s8d9;s10d11;d12;;s17;;;s18;;s23;;s14;s20;s21s26;d13s17;s18s23s27;s19s22s24;s20s28;s15s21s25;d18;d19;d20;d21;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s32;/rC:-3.1222,8.5247,0;-2.6221,9.3907,0;-2.6273,7.6557,0;;-.8675,.4975,0;-1.6169,9.3878,0;-1.6221,7.6528,0;.5202,10.8926,0;2.0253,11.7557,0;.0201,11.7646,0;1.5253,12.6277,0;.8675,.4975,0;-.8675,1.5027,0;-1.1118,8.5188,0;1.5202,10.8926,0;.5201,12.6366,0;.8675,1.5027,0;2.6098,4.5102,0;1.735,2.0001,0;1.7498,7.0103,0;1.8882,8.5099,0;2.6068,3.5051,0;.875,4.5153,0;.872,3.5102,0;3.3907,9.3715,0;-.1118,8.5158,0;1.7468,6.0103,0;.8882,8.5129,0;0,2.0104,0;1.7439,5.0103,0;1.7379,3.0001,0;.8852,7.5129,0;2.3907,9.3745,0;3.4766,5.0088,0;2.5995,1.4976,0;2.6173,7.5078,0;2.3856,7.6424,0;.0227,13.5041,0;-3.6222,8.5262,0;-2.8715,9.8241,0;-2.8792,7.2238,0;0,-.5,0;-1.3001,.2469,0;-1.3669,9.8208,0;-1.3746,7.2183,0;.2695,10.46,0;2.5253,11.7535,0;-.4799,11.7646,0;1.7778,13.0592,0;1.3001,.2469,0;-1.3012,1.7514,0;3.0993,3.5914,0;2.7783,3.0354,0;.3823,4.4304,0;.7063,4.986,0;.6978,3.0415,0;.3801,3.5994,0;3.3922,9.8715,0;3.3893,8.8715,0;3.8907,9.37,0;-.1103,9.0158,0;-.1133,8.0158,0;2.2468,6.0089,0;1.2468,6.0118,0;.8897,9.0129,0;.4515,7.2642,0;
Duplicates	CHEMBL5194031
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194031.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194031.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194031.sdf