CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101421 (1501)

Formula C₃₁H₃₀Cl₂N₂O₂

MW 533.5

InChIKey ZAYFPTBDAVMYMR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 6.89

logP 7.172

PSA 42.31

MR 156.352

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.07651

PM7_Total_Energy_ev -5709.40055

PM7_Electronic_Energy_ev -57014.02851

PM7_Dipole_Debye 8.89629

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.542

PM7_LUMO_Energy_ev -0.863

PM7_COSMO_Area_square_ang 489.44

PM7_COSMO_Volue_cubic_ang 649.96

PM7_Electron_Affinity_ev 0.863

PM7_Ionization_Energy_ev 8.542

PM7_Energy_Gap_ev 7.679

PM7_Global_Hardness_ev 3.8395

PM7_Global_Softness_ev 0.2604505795025394

PM7_Chemical_Potential_ev -4.7025

PM7_Electronigativity_ev 4.7025

PM7_Back_Donation_Energy_ev -0.959875

PM7_Electrophilicity_ev 2.8797377588227633

OPENEYE_Name 1-(4-acetyl-4-phenyl-1-piperidyl)-3-[5-chloro-2-(4-chlorophenyl)-1-methyl-indol-3-yl]propan-1-one

SMILES c1ccc(cc1)C2(CCN(CC2)C(=O)CCc3c4cc(ccc4n(c3c5ccc(cc5)Cl)C)Cl)C(=O)C

Canonical_SMILES Clc1ccc2c(c1)c(CCC(=O)N1CCC(CC1)(C(=O)C)c1ccccc1)c(n2C)c1ccc(cc1)Cl

InChI 1/C31H30Cl2N2O2/c1-21(36)31(23-6-4-3-5-7-23)16-18-35(19-17-31)29(37)15-13-26-27-20-25(33)12-14-28(27)34(2)30(26)22-8-10-24(32)11-9-22/h3-12,14,20H,13,15-19H2,1-2H3

InChI_3D 1S/C31H30Cl2N2O2/c1-21(36)31(23-6-4-3-5-7-23)16-18-35(19-17-31)29(37)15-13-26-27-20-25(33)12-14-28(27)34(2)30(26)22-8-10-24(32)11-9-22/h3-12,14,20H,13,15-19H2,1-2H3

AuxInfo 1/0/N:28,29,1,2,3,6,7,4,5,9,10,11,30,8,31,23,24,25,26,12,21,14,15,18,19,16,13,17,22,20,27,36,37,32,33,34,35/E:(4,5)(6,7)(8,9)(10,11)(16,17)(18,19)/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;;d4;s5;d8;;s12;s4d5;d6s7;s13;s8d13;s9d10;s11d12;s14d16;;;;;s23;s24;s15s21s23s24;s21;;s16;s22s30;s17s20s29;s22s25s26;d21;d22;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s24;s24;s25;s25;s26;s26;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;/rC:.9693,-9.7181,0;.1202,-9.1898,0;1.8541,-9.2521,0;4.7832,1.3699,0;4.7834,-.3651,0;.1564,-8.1852,0;1.8902,-8.2475,0;.868,1.5138,0;5.7884,1.3699,0;5.7886,-.3651,0;0,1.0058,0;.868,-.4978,0;1.736,-.0012,0;4.2858,.5024,0;1.0415,-7.709,0;2.6938,-.3125,0;1.736,1.0058,0;6.2962,.5025,0;;3.2858,.5023,0;-.6284,-6.2053,0;3.6207,-3.1657,0;.7926,-5.0099,0;2.0819,-6.1709,0;1.4653,-4.2629,0;2.7546,-5.4239,0;1.1044,-5.9601,0;-1.2448,-5.4178,0;3.0028,2.268,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;2.4497,-4.4662,0;-1.0021,-7.1328,0;4.5988,-3.3737,0;7.2962,.5025,0;-.8653,-.5013,0;.9514,-10.2178,0;-.3211,-9.4247,0;2.2775,-9.5181,0;4.5326,1.8025,0;4.5327,-.7978,0;-.2682,-7.9211,0;2.3326,-8.0145,0;.868,2.0138,0;6.0371,1.8037,0;6.0373,-.7988,0;-.4337,1.2545,0;.8677,-.9978,0;.3516,-5.2455,0;.4844,-4.6162,0;2.5057,-6.4363,0;1.8937,-6.6341,0;1.0408,-3.9988,0;1.6508,-3.7986,0;3.197,-5.191,0;3.0616,-5.8186,0;-.851,-5.1096,0;-1.6385,-5.726,0;-1.5529,-5.0241,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8362,-2.3691,0;3.7873,-2.0602,0;

Duplicates CHEMBL101421

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101421.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101421.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101421.sdf

Formula	C₃₁H₃₀Cl₂N₂O₂
MW	533.5
InChIKey	ZAYFPTBDAVMYMR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	6.89
logP	7.172
PSA	42.31
MR	156.352
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.07651
PM7_Total_Energy_ev	-5709.40055
PM7_Electronic_Energy_ev	-57014.02851
PM7_Dipole_Debye	8.89629
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.542
PM7_LUMO_Energy_ev	-0.863
PM7_COSMO_Area_square_ang	489.44
PM7_COSMO_Volue_cubic_ang	649.96
PM7_Electron_Affinity_ev	0.863
PM7_Ionization_Energy_ev	8.542
PM7_Energy_Gap_ev	7.679
PM7_Global_Hardness_ev	3.8395
PM7_Global_Softness_ev	0.2604505795025394
PM7_Chemical_Potential_ev	-4.7025
PM7_Electronigativity_ev	4.7025
PM7_Back_Donation_Energy_ev	-0.959875
PM7_Electrophilicity_ev	2.8797377588227633
OPENEYE_Name	1-(4-acetyl-4-phenyl-1-piperidyl)-3-[5-chloro-2-(4-chlorophenyl)-1-methyl-indol-3-yl]propan-1-one
SMILES	c1ccc(cc1)C2(CCN(CC2)C(=O)CCc3c4cc(ccc4n(c3c5ccc(cc5)Cl)C)Cl)C(=O)C
Canonical_SMILES	Clc1ccc2c(c1)c(CCC(=O)N1CCC(CC1)(C(=O)C)c1ccccc1)c(n2C)c1ccc(cc1)Cl
InChI	1/C31H30Cl2N2O2/c1-21(36)31(23-6-4-3-5-7-23)16-18-35(19-17-31)29(37)15-13-26-27-20-25(33)12-14-28(27)34(2)30(26)22-8-10-24(32)11-9-22/h3-12,14,20H,13,15-19H2,1-2H3
InChI_3D	1S/C31H30Cl2N2O2/c1-21(36)31(23-6-4-3-5-7-23)16-18-35(19-17-31)29(37)15-13-26-27-20-25(33)12-14-28(27)34(2)30(26)22-8-10-24(32)11-9-22/h3-12,14,20H,13,15-19H2,1-2H3
AuxInfo	1/0/N:28,29,1,2,3,6,7,4,5,9,10,11,30,8,31,23,24,25,26,12,21,14,15,18,19,16,13,17,22,20,27,36,37,32,33,34,35/E:(4,5)(6,7)(8,9)(10,11)(16,17)(18,19)/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;;d4;s5;d8;;s12;s4d5;d6s7;s13;s8d13;s9d10;s11d12;s14d16;;;;;s23;s24;s15s21s23s24;s21;;s16;s22s30;s17s20s29;s22s25s26;d21;d22;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s24;s24;s25;s25;s26;s26;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;/rC:.9693,-9.7181,0;.1202,-9.1898,0;1.8541,-9.2521,0;4.7832,1.3699,0;4.7834,-.3651,0;.1564,-8.1852,0;1.8902,-8.2475,0;.868,1.5138,0;5.7884,1.3699,0;5.7886,-.3651,0;0,1.0058,0;.868,-.4978,0;1.736,-.0012,0;4.2858,.5024,0;1.0415,-7.709,0;2.6938,-.3125,0;1.736,1.0058,0;6.2962,.5025,0;;3.2858,.5023,0;-.6284,-6.2053,0;3.6207,-3.1657,0;.7926,-5.0099,0;2.0819,-6.1709,0;1.4653,-4.2629,0;2.7546,-5.4239,0;1.1044,-5.9601,0;-1.2448,-5.4178,0;3.0028,2.268,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;2.4497,-4.4662,0;-1.0021,-7.1328,0;4.5988,-3.3737,0;7.2962,.5025,0;-.8653,-.5013,0;.9514,-10.2178,0;-.3211,-9.4247,0;2.2775,-9.5181,0;4.5326,1.8025,0;4.5327,-.7978,0;-.2682,-7.9211,0;2.3326,-8.0145,0;.868,2.0138,0;6.0371,1.8037,0;6.0373,-.7988,0;-.4337,1.2545,0;.8677,-.9978,0;.3516,-5.2455,0;.4844,-4.6162,0;2.5057,-6.4363,0;1.8937,-6.6341,0;1.0408,-3.9988,0;1.6508,-3.7986,0;3.197,-5.191,0;3.0616,-5.8186,0;-.851,-5.1096,0;-1.6385,-5.726,0;-1.5529,-5.0241,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8362,-2.3691,0;3.7873,-2.0602,0;
Duplicates	CHEMBL101421
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101421.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101421.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101421.sdf