CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102382_p7 (2530)

Formula C₃₁H₃₃Cl₂N₄O₂

MW 564.53

InChIKey LXOXPXPXXNMFSY-RIGXGWQZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 5.28

logP 5.9819

PSA 49.99

MR 168.677

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 139.47363

PM7_Total_Energy_ev -6115.44565

PM7_Electronic_Energy_ev -58852.35267

PM7_Dipole_Debye 16.99131

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.264

PM7_LUMO_Energy_ev -3.983

PM7_COSMO_Area_square_ang 567.84

PM7_COSMO_Volue_cubic_ang 667.49

PM7_Electron_Affinity_ev 3.983

PM7_Ionization_Energy_ev 10.264

PM7_Energy_Gap_ev 6.281

PM7_Global_Hardness_ev 3.1405

PM7_Global_Softness_ev 0.31842063365706097

PM7_Chemical_Potential_ev -7.1235

PM7_Electronigativity_ev 7.1235

PM7_Back_Donation_Energy_ev -0.785125

PM7_Electrophilicity_ev 8.07900847794937

OPENEYE_Name 2-[4-[3-[5-chloro-2-(4-chlorophenyl)-1-methyl-indol-3-yl]propanoyl]piperazin-1-ium-1-yl]-~{N}-methyl-~{N}-phenyl-acetamide

SMILES c1ccc(cc1)N(C(=O)C[NH+]2CCN(CC2)C(=O)CCc3c4cc(ccc4n(c3c5ccc(cc5)Cl)C)Cl)C

Canonical_SMILES Clc1ccc2c(c1)c(CCC(=O)N1CC[NH+](CC1)CC(=O)N(c1ccccc1)C)c(n2C)c1ccc(cc1)Cl

InChI 1/C31H32Cl2N4O2/c1-34(25-6-4-3-5-7-25)30(39)21-36-16-18-37(19-17-36)29(38)15-13-26-27-20-24(33)12-14-28(27)35(2)31(26)22-8-10-23(32)11-9-22/h3-12,14,20H,13,15-19,21H2,1-2H3/p+1/fC31H33Cl2N4O2/h36H/q+1

InChI_3D 1S/C31H32Cl2N4O2/c1-34(25-6-4-3-5-7-25)30(39)21-36-16-18-37(19-17-36)29(38)15-13-26-27-20-24(33)12-14-28(27)35(2)31(26)22-8-10-23(32)11-9-22/h3-12,14,20H,13,15-19,21H2,1-2H3/p+1

AuxInfo 1/1/N:28,27,1,2,3,7,8,4,5,9,10,11,29,6,30,25,26,23,24,12,31,14,18,19,17,15,13,16,21,22,20,38,39,35,32,34,33,36,37/E:(4,5)(6,7)(8,9)(10,11)(16,17)(18,19)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d3;d4;s5;d6;;s12;s4d5;s13;s6d13;d7s8;s9d10;s11d12;s14d15;;;;;s23;s24;;;s15;s21s29;s22;s16s20s27;s21s23s24;s25s26s31;s17s22s28;d21;d22;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s34;/rC:.5341,-11.631,0;-.3165,-11.1051,0;1.4176,-11.1624,0;4.7832,1.3699,0;4.7834,-.3651,0;.868,1.5138,0;-.2833,-10.1005,0;1.4507,-10.1578,0;5.7884,1.3699,0;5.7886,-.3651,0;0,1.0058,0;.868,-.4978,0;1.736,-.0012,0;4.2858,.5024,0;2.6938,-.3125,0;1.736,1.0058,0;.6005,-9.6217,0;6.2962,.5025,0;;3.2858,.5023,0;3.6207,-3.1657,0;1.5156,-8.1511,0;3.2631,-4.859,0;1.974,-3.6982,0;2.5906,-5.6059,0;1.3014,-4.4451,0;3.0028,2.268,0;-.2155,-8.0939,0;3.0028,-1.2636,0;3.3117,-2.2146,0;1.5486,-7.1517,0;2.6938,1.3169,0;2.9515,-3.9088,0;1.6064,-5.4026,0;.6335,-8.6223,0;4.5988,-3.3737,0;2.3646,-8.6795,0;7.2962,.5025,0;-.8653,-.5013,0;.5176,-12.1307,0;-.7572,-11.3413,0;1.8417,-11.4272,0;4.5326,1.8025,0;4.5327,-.7978,0;.868,2.0138,0;-.7086,-9.8376,0;1.8925,-9.9235,0;6.0371,1.8037,0;6.0373,-.7988,0;-.4337,1.2545,0;.8677,-.9978,0;3.7042,-4.6235,0;3.5713,-5.2528,0;1.5502,-3.4328,0;2.1622,-3.2349,0;3.0151,-5.8701,0;2.405,-6.0702,0;.859,-4.6781,0;.9944,-4.0505,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;-.4797,-8.5185,0;.0486,-7.6694,0;-.6401,-7.8298,0;2.5272,-1.4181,0;3.4783,-1.1091,0;3.7873,-2.0602,0;2.8362,-2.3691,0;1.0489,-7.1352,0;2.0483,-7.1682,0;1.1111,-5.4712,0;

Duplicates CHEMBL102382_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102382_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102382_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102382_p7.sdf

Formula	C₃₁H₃₃Cl₂N₄O₂
MW	564.53
InChIKey	LXOXPXPXXNMFSY-RIGXGWQZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	5.28
logP	5.9819
PSA	49.99
MR	168.677
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	139.47363
PM7_Total_Energy_ev	-6115.44565
PM7_Electronic_Energy_ev	-58852.35267
PM7_Dipole_Debye	16.99131
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.264
PM7_LUMO_Energy_ev	-3.983
PM7_COSMO_Area_square_ang	567.84
PM7_COSMO_Volue_cubic_ang	667.49
PM7_Electron_Affinity_ev	3.983
PM7_Ionization_Energy_ev	10.264
PM7_Energy_Gap_ev	6.281
PM7_Global_Hardness_ev	3.1405
PM7_Global_Softness_ev	0.31842063365706097
PM7_Chemical_Potential_ev	-7.1235
PM7_Electronigativity_ev	7.1235
PM7_Back_Donation_Energy_ev	-0.785125
PM7_Electrophilicity_ev	8.07900847794937
OPENEYE_Name	2-[4-[3-[5-chloro-2-(4-chlorophenyl)-1-methyl-indol-3-yl]propanoyl]piperazin-1-ium-1-yl]-~{N}-methyl-~{N}-phenyl-acetamide
SMILES	c1ccc(cc1)N(C(=O)C[NH+]2CCN(CC2)C(=O)CCc3c4cc(ccc4n(c3c5ccc(cc5)Cl)C)Cl)C
Canonical_SMILES	Clc1ccc2c(c1)c(CCC(=O)N1CC[NH+](CC1)CC(=O)N(c1ccccc1)C)c(n2C)c1ccc(cc1)Cl
InChI	1/C31H32Cl2N4O2/c1-34(25-6-4-3-5-7-25)30(39)21-36-16-18-37(19-17-36)29(38)15-13-26-27-20-24(33)12-14-28(27)35(2)31(26)22-8-10-23(32)11-9-22/h3-12,14,20H,13,15-19,21H2,1-2H3/p+1/fC31H33Cl2N4O2/h36H/q+1
InChI_3D	1S/C31H32Cl2N4O2/c1-34(25-6-4-3-5-7-25)30(39)21-36-16-18-37(19-17-36)29(38)15-13-26-27-20-24(33)12-14-28(27)35(2)31(26)22-8-10-23(32)11-9-22/h3-12,14,20H,13,15-19,21H2,1-2H3/p+1
AuxInfo	1/1/N:28,27,1,2,3,7,8,4,5,9,10,11,29,6,30,25,26,23,24,12,31,14,18,19,17,15,13,16,21,22,20,38,39,35,32,34,33,36,37/E:(4,5)(6,7)(8,9)(10,11)(16,17)(18,19)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d3;d4;s5;d6;;s12;s4d5;s13;s6d13;d7s8;s9d10;s11d12;s14d15;;;;;s23;s24;;;s15;s21s29;s22;s16s20s27;s21s23s24;s25s26s31;s17s22s28;d21;d22;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s34;/rC:.5341,-11.631,0;-.3165,-11.1051,0;1.4176,-11.1624,0;4.7832,1.3699,0;4.7834,-.3651,0;.868,1.5138,0;-.2833,-10.1005,0;1.4507,-10.1578,0;5.7884,1.3699,0;5.7886,-.3651,0;0,1.0058,0;.868,-.4978,0;1.736,-.0012,0;4.2858,.5024,0;2.6938,-.3125,0;1.736,1.0058,0;.6005,-9.6217,0;6.2962,.5025,0;;3.2858,.5023,0;3.6207,-3.1657,0;1.5156,-8.1511,0;3.2631,-4.859,0;1.974,-3.6982,0;2.5906,-5.6059,0;1.3014,-4.4451,0;3.0028,2.268,0;-.2155,-8.0939,0;3.0028,-1.2636,0;3.3117,-2.2146,0;1.5486,-7.1517,0;2.6938,1.3169,0;2.9515,-3.9088,0;1.6064,-5.4026,0;.6335,-8.6223,0;4.5988,-3.3737,0;2.3646,-8.6795,0;7.2962,.5025,0;-.8653,-.5013,0;.5176,-12.1307,0;-.7572,-11.3413,0;1.8417,-11.4272,0;4.5326,1.8025,0;4.5327,-.7978,0;.868,2.0138,0;-.7086,-9.8376,0;1.8925,-9.9235,0;6.0371,1.8037,0;6.0373,-.7988,0;-.4337,1.2545,0;.8677,-.9978,0;3.7042,-4.6235,0;3.5713,-5.2528,0;1.5502,-3.4328,0;2.1622,-3.2349,0;3.0151,-5.8701,0;2.405,-6.0702,0;.859,-4.6781,0;.9944,-4.0505,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;-.4797,-8.5185,0;.0486,-7.6694,0;-.6401,-7.8298,0;2.5272,-1.4181,0;3.4783,-1.1091,0;3.7873,-2.0602,0;2.8362,-2.3691,0;1.0489,-7.1352,0;2.0483,-7.1682,0;1.1111,-5.4712,0;
Duplicates	CHEMBL102382_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102382_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102382_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102382_p7.sdf