CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106877_p7 (7300)

Formula C₃₁H₃₉Cl₂N₅O₂

MW 584.59

InChIKey KIZBDFRCUJNMND-QIUAXUQDNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 79

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 83

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.53

logP 4.2199

PSA 77.46

MR 174.217

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 311.06137

PM7_Total_Energy_ev -6374.3473

PM7_Electronic_Energy_ev -66345.25165

PM7_Dipole_Debye 43.89569

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.388

PM7_LUMO_Energy_ev -6.724

PM7_COSMO_Area_square_ang 560.75

PM7_COSMO_Volue_cubic_ang 709.93

PM7_Electron_Affinity_ev 6.724

PM7_Ionization_Energy_ev 12.388

PM7_Energy_Gap_ev 5.664

PM7_Global_Hardness_ev 2.832

PM7_Global_Softness_ev 0.3531073446327684

PM7_Chemical_Potential_ev -9.556

PM7_Electronigativity_ev 9.556

PM7_Back_Donation_Energy_ev -0.708

PM7_Electrophilicity_ev 16.12237570621469

OPENEYE_Name [2-[(2~{R})-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-oxo-ethyl]-[1-(1~{H}-pyrrol-3-ylmethyl)piperidin-1-ium-4-yl]ammonium

SMILES c1cc(c(cc1C2CN(CCN2C(=O)C[NH2+]C3CC[NH+](CC3)Cc4cc[nH]c4)C(=O)c5cc(cc(c5)C)C)Cl)Cl

Canonical_SMILES Cc1cc(C)cc(c1)C(=O)N1CCN([C@@H](C1)c1ccc(c(c1)Cl)Cl)C(=O)C[NH2+][C@@H]1CC[N@H+](CC1)Cc1c[nH]cc1

InChI 1/C31H37Cl2N5O2/c1-21-13-22(2)15-25(14-21)31(40)37-11-12-38(29(20-37)24-3-4-27(32)28(33)16-24)30(39)18-35-26-6-9-36(10-7-26)19-23-5-8-34-17-23/h3-5,8,13-17,26,29,34-35H,6-7,9-12,18-20H2,1-2H3/p+2/fC31H39Cl2N5O2/h35-36H/q+2

InChI_3D 1S/C31H37Cl2N5O2/c1-21-13-22(2)15-25(14-21)31(40)37-11-12-38(29(20-37)24-3-4-27(32)28(33)16-24)30(39)18-35-26-6-9-36(10-7-26)19-23-5-8-34-17-23/h3-5,8,13-17,26,29,34-35H,6-7,9-12,18-20H2,1-2H3/p+2/t29-/m0/s1

AuxInfo 1/1/N:28,29,1,2,3,19,20,8,21,22,23,24,7,4,5,6,9,31,30,25,13,14,12,11,10,27,15,16,26,18,17,39,40,32,36,35,33,34,38,37/E:(1,2)(6,7)(9,10)(14,15)(21,22)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+OOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;d3;;d4s5;s1d6;s3d9;s4d7;d5s7;s2;s6d15;s10;;;;s19;s20;;s23;;s11s25;s19s20;s13;s14;s12;s18;s8s9;s17s23s25;s18s24s26;s21s22s30;s27s31;d17;d18;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s36;s35;s36;/rC:4.2171,-6.468,0;5.0795,-6.9742,0;-2.7706,4.0405,0;-1.0355,-7.8831,0;-1.3378,-6.1745,0;5.0912,-4.9691,0;-2.6663,-7.2904,0;-3.1457,4.9674,0;-1.5302,5.0855,0;-.6912,-6.9442,0;4.2185,-5.4679,0;-1.7718,4.1135,0;-2.0198,-8.0601,0;-2.3286,-6.3437,0;5.9522,-6.4754,0;5.9625,-5.4703,0;1.0325,-6.642,0;2.4077,-2.875,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.7312,-4.9378,0;1.0759,-3.9936,0;2.3608,-5.5327,0;2.7055,-4.5885,0;;-2.36,-9.0005,0;-2.9717,-5.578,0;-1.1275,3.3488,0;1.7656,-2.1083,0;-2.3837,5.6155,0;1.3754,-5.7027,0;2.0647,-3.8144,0;0,2.0104,0;1.1236,-1.3417,0;1.6745,-7.4087,0;3.3926,-2.7023,0;6.8145,-6.9817,0;6.8307,-4.9741,0;3.783,-6.7161,0;5.0766,-7.4742,0;-3.0348,3.616,0;-.714,-8.266,0;-1.1656,-5.7051,0;5.0919,-4.4691,0;-3.1584,-7.3789,0;-3.6313,5.0866,0;-1.067,5.2737,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.4102,-5.3211,0;.2982,-4.6878,0;.5834,-3.9073,0;1.0745,-3.4936,0;2.8531,-5.6204,0;2.3594,-6.0327,0;3.0287,-4.2071,0;-.321,-.3833,0;-2.8302,-8.8304,0;-1.8898,-9.1706,0;-2.5301,-9.4707,0;-2.5888,-5.2564,0;-3.3546,-5.8996,0;-3.2933,-5.1951,0;-.7451,3.6709,0;-1.5099,3.0266,0;1.3823,-2.4294,0;2.149,-1.7873,0;-2.4209,6.1141,0;1.5069,-1.0206,0;.3221,2.3928,0;.7402,-1.6627,0;

Duplicates CHEMBL106877_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106877_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106877_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106877_p7.sdf

Formula	C₃₁H₃₉Cl₂N₅O₂
MW	584.59
InChIKey	KIZBDFRCUJNMND-QIUAXUQDNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	79
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	83
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.53
logP	4.2199
PSA	77.46
MR	174.217
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	311.06137
PM7_Total_Energy_ev	-6374.3473
PM7_Electronic_Energy_ev	-66345.25165
PM7_Dipole_Debye	43.89569
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.388
PM7_LUMO_Energy_ev	-6.724
PM7_COSMO_Area_square_ang	560.75
PM7_COSMO_Volue_cubic_ang	709.93
PM7_Electron_Affinity_ev	6.724
PM7_Ionization_Energy_ev	12.388
PM7_Energy_Gap_ev	5.664
PM7_Global_Hardness_ev	2.832
PM7_Global_Softness_ev	0.3531073446327684
PM7_Chemical_Potential_ev	-9.556
PM7_Electronigativity_ev	9.556
PM7_Back_Donation_Energy_ev	-0.708
PM7_Electrophilicity_ev	16.12237570621469
OPENEYE_Name	[2-[(2~{R})-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-oxo-ethyl]-[1-(1~{H}-pyrrol-3-ylmethyl)piperidin-1-ium-4-yl]ammonium
SMILES	c1cc(c(cc1C2CN(CCN2C(=O)C[NH2+]C3CC[NH+](CC3)Cc4cc[nH]c4)C(=O)c5cc(cc(c5)C)C)Cl)Cl
Canonical_SMILES	Cc1cc(C)cc(c1)C(=O)N1CCN([C@@H](C1)c1ccc(c(c1)Cl)Cl)C(=O)C[NH2+][C@@H]1CC[N@H+](CC1)Cc1c[nH]cc1
InChI	1/C31H37Cl2N5O2/c1-21-13-22(2)15-25(14-21)31(40)37-11-12-38(29(20-37)24-3-4-27(32)28(33)16-24)30(39)18-35-26-6-9-36(10-7-26)19-23-5-8-34-17-23/h3-5,8,13-17,26,29,34-35H,6-7,9-12,18-20H2,1-2H3/p+2/fC31H39Cl2N5O2/h35-36H/q+2
InChI_3D	1S/C31H37Cl2N5O2/c1-21-13-22(2)15-25(14-21)31(40)37-11-12-38(29(20-37)24-3-4-27(32)28(33)16-24)30(39)18-35-26-6-9-36(10-7-26)19-23-5-8-34-17-23/h3-5,8,13-17,26,29,34-35H,6-7,9-12,18-20H2,1-2H3/p+2/t29-/m0/s1
AuxInfo	1/1/N:28,29,1,2,3,19,20,8,21,22,23,24,7,4,5,6,9,31,30,25,13,14,12,11,10,27,15,16,26,18,17,39,40,32,36,35,33,34,38,37/E:(1,2)(6,7)(9,10)(14,15)(21,22)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+OOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;d3;;d4s5;s1d6;s3d9;s4d7;d5s7;s2;s6d15;s10;;;;s19;s20;;s23;;s11s25;s19s20;s13;s14;s12;s18;s8s9;s17s23s25;s18s24s26;s21s22s30;s27s31;d17;d18;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s36;s35;s36;/rC:4.2171,-6.468,0;5.0795,-6.9742,0;-2.7706,4.0405,0;-1.0355,-7.8831,0;-1.3378,-6.1745,0;5.0912,-4.9691,0;-2.6663,-7.2904,0;-3.1457,4.9674,0;-1.5302,5.0855,0;-.6912,-6.9442,0;4.2185,-5.4679,0;-1.7718,4.1135,0;-2.0198,-8.0601,0;-2.3286,-6.3437,0;5.9522,-6.4754,0;5.9625,-5.4703,0;1.0325,-6.642,0;2.4077,-2.875,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.7312,-4.9378,0;1.0759,-3.9936,0;2.3608,-5.5327,0;2.7055,-4.5885,0;;-2.36,-9.0005,0;-2.9717,-5.578,0;-1.1275,3.3488,0;1.7656,-2.1083,0;-2.3837,5.6155,0;1.3754,-5.7027,0;2.0647,-3.8144,0;0,2.0104,0;1.1236,-1.3417,0;1.6745,-7.4087,0;3.3926,-2.7023,0;6.8145,-6.9817,0;6.8307,-4.9741,0;3.783,-6.7161,0;5.0766,-7.4742,0;-3.0348,3.616,0;-.714,-8.266,0;-1.1656,-5.7051,0;5.0919,-4.4691,0;-3.1584,-7.3789,0;-3.6313,5.0866,0;-1.067,5.2737,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.4102,-5.3211,0;.2982,-4.6878,0;.5834,-3.9073,0;1.0745,-3.4936,0;2.8531,-5.6204,0;2.3594,-6.0327,0;3.0287,-4.2071,0;-.321,-.3833,0;-2.8302,-8.8304,0;-1.8898,-9.1706,0;-2.5301,-9.4707,0;-2.5888,-5.2564,0;-3.3546,-5.8996,0;-3.2933,-5.1951,0;-.7451,3.6709,0;-1.5099,3.0266,0;1.3823,-2.4294,0;2.149,-1.7873,0;-2.4209,6.1141,0;1.5069,-1.0206,0;.3221,2.3928,0;.7402,-1.6627,0;
Duplicates	CHEMBL106877_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106877_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106877_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106877_p7.sdf