CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191947 (2534299)

Formula C₂₈H₂₇Cl₂N₅O₄

MW 568.46

InChIKey OMVUQICQQQIPKN-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 39

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 2.58

logP 3.33

PSA 102.92

MR 156.032

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.60031

PM7_Total_Energy_ev -6449.42653

PM7_Electronic_Energy_ev -67024.04042

PM7_Dipole_Debye 5.25576

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.879

PM7_LUMO_Energy_ev -1.134

PM7_COSMO_Area_square_ang 461.89

PM7_COSMO_Volue_cubic_ang 669.81

PM7_Electron_Affinity_ev 1.134

PM7_Ionization_Energy_ev 8.879

PM7_Energy_Gap_ev 7.745

PM7_Global_Hardness_ev 3.8725

PM7_Global_Softness_ev 0.2582311168495804

PM7_Chemical_Potential_ev -5.0065

PM7_Electronigativity_ev 5.0065

PM7_Back_Donation_Energy_ev -0.968125

PM7_Electrophilicity_ev 3.2362869270497097

OPENEYE_Name (2~{S})-~{N}-(4-chlorophenyl)-2-[[2-[4-(6-chloropyridine-2-carbonyl)-2-oxo-piperazin-1-yl]acetyl]amino]-~{N}-methyl-3-phenyl-propanamide

SMILES c1ccc(cc1)CC(C(=O)N(c2ccc(cc2)Cl)C)NC(=O)CN3C(=O)CN(CC3)C(=O)c4cccc(n4)Cl

Canonical_SMILES O=C(CN1CCN(CC1=O)C(=O)c1cccc(n1)Cl)N[C@H](C(=O)N(c1ccc(cc1)Cl)C)Cc1ccccc1

InChI 1/C28H27Cl2N5O4/c1-33(21-12-10-20(29)11-13-21)27(38)23(16-19-6-3-2-4-7-19)32-25(36)17-34-14-15-35(18-26(34)37)28(39)22-8-5-9-24(30)31-22/h2-13,23H,14-18H2,1H3,(H,32,36)/f/h32H

InChI_3D 1S/C28H27Cl2N5O4/c1-33(21-12-10-20(29)11-13-21)27(38)23(16-19-6-3-2-4-7-19)32-25(36)17-34-14-15-35(18-26(34)37)28(39)22-8-5-9-24(30)31-22/h2-13,23H,14-18H2,1H3,(H,32,36)/t23-/m0/s1

AuxInfo 1/1/N:25,1,2,3,4,5,6,11,12,9,10,7,8,23,24,26,27,22,13,15,14,16,28,17,20,18,21,19,38,39,29,32,33,30,31,36,34,37,35/E:(3,4)(6,7)(10,11)(12,13)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;;d7;s8;d4;s4;d5s6;s7d8;s9d10;s11;d12;;s16;;;s18;;s23;;s13;s20;s21s26;d16s17;s18s23s27;s19s22s24;s20s28;s14s21s25;d18;d19;d20;d21;s15;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;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;;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,.4975,0;1.1118,8.5188,0;-1.5202,10.8926,0;-.5201,12.6366,0;-.8675,1.5027,0;.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;1.735,2.0001,0;3.6222,8.5262,0;2.8715,9.8241,0;2.8792,7.2238,0;0,-.5,0;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;1.3001,.2469,0;-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 CHEMBL5191947

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191947.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191947.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191947.sdf

Formula	C₂₈H₂₇Cl₂N₅O₄
MW	568.46
InChIKey	OMVUQICQQQIPKN-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	39
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	2.58
logP	3.33
PSA	102.92
MR	156.032
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.60031
PM7_Total_Energy_ev	-6449.42653
PM7_Electronic_Energy_ev	-67024.04042
PM7_Dipole_Debye	5.25576
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.879
PM7_LUMO_Energy_ev	-1.134
PM7_COSMO_Area_square_ang	461.89
PM7_COSMO_Volue_cubic_ang	669.81
PM7_Electron_Affinity_ev	1.134
PM7_Ionization_Energy_ev	8.879
PM7_Energy_Gap_ev	7.745
PM7_Global_Hardness_ev	3.8725
PM7_Global_Softness_ev	0.2582311168495804
PM7_Chemical_Potential_ev	-5.0065
PM7_Electronigativity_ev	5.0065
PM7_Back_Donation_Energy_ev	-0.968125
PM7_Electrophilicity_ev	3.2362869270497097
OPENEYE_Name	(2~{S})-~{N}-(4-chlorophenyl)-2-[[2-[4-(6-chloropyridine-2-carbonyl)-2-oxo-piperazin-1-yl]acetyl]amino]-~{N}-methyl-3-phenyl-propanamide
SMILES	c1ccc(cc1)CC(C(=O)N(c2ccc(cc2)Cl)C)NC(=O)CN3C(=O)CN(CC3)C(=O)c4cccc(n4)Cl
Canonical_SMILES	O=C(CN1CCN(CC1=O)C(=O)c1cccc(n1)Cl)N[C@H](C(=O)N(c1ccc(cc1)Cl)C)Cc1ccccc1
InChI	1/C28H27Cl2N5O4/c1-33(21-12-10-20(29)11-13-21)27(38)23(16-19-6-3-2-4-7-19)32-25(36)17-34-14-15-35(18-26(34)37)28(39)22-8-5-9-24(30)31-22/h2-13,23H,14-18H2,1H3,(H,32,36)/f/h32H
InChI_3D	1S/C28H27Cl2N5O4/c1-33(21-12-10-20(29)11-13-21)27(38)23(16-19-6-3-2-4-7-19)32-25(36)17-34-14-15-35(18-26(34)37)28(39)22-8-5-9-24(30)31-22/h2-13,23H,14-18H2,1H3,(H,32,36)/t23-/m0/s1
AuxInfo	1/1/N:25,1,2,3,4,5,6,11,12,9,10,7,8,23,24,26,27,22,13,15,14,16,28,17,20,18,21,19,38,39,29,32,33,30,31,36,34,37,35/E:(3,4)(6,7)(10,11)(12,13)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;;d7;s8;d4;s4;d5s6;s7d8;s9d10;s11;d12;;s16;;;s18;;s23;;s13;s20;s21s26;d16s17;s18s23s27;s19s22s24;s20s28;s14s21s25;d18;d19;d20;d21;s15;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;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;;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,.4975,0;1.1118,8.5188,0;-1.5202,10.8926,0;-.5201,12.6366,0;-.8675,1.5027,0;.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;1.735,2.0001,0;3.6222,8.5262,0;2.8715,9.8241,0;2.8792,7.2238,0;0,-.5,0;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;1.3001,.2469,0;-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	CHEMBL5191947
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191947.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191947.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191947.sdf