CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102434 (2587)

Formula C₂₉H₂₉Cl₂N₃O

MW 506.47

InChIKey ORLNTJCFUGXKLH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 6.69

logP 7.1987

PSA 37.27

MR 150.995

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.36826

PM7_Total_Energy_ev -5341.09195

PM7_Electronic_Energy_ev -49830.50286

PM7_Dipole_Debye 6.36552

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.2

PM7_LUMO_Energy_ev -0.788

PM7_COSMO_Area_square_ang 509.22

PM7_COSMO_Volue_cubic_ang 601.26

PM7_Electron_Affinity_ev 0.788

PM7_Ionization_Energy_ev 8.2

PM7_Energy_Gap_ev 7.412

PM7_Global_Hardness_ev 3.706

PM7_Global_Softness_ev 0.26983270372369134

PM7_Chemical_Potential_ev -4.494

PM7_Electronigativity_ev 4.494

PM7_Back_Donation_Energy_ev -0.9265

PM7_Electrophilicity_ev 2.724775499190502

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

SMILES c1ccc(cc1)NC2CCN(CC2)C(=O)CCc3c4cc(ccc4n(c3c5ccc(cc5)Cl)C)Cl

Canonical_SMILES Clc1ccc2c(c1)c(CCC(=O)N1CCC(CC1)Nc1ccccc1)c(n2C)c1ccc(cc1)Cl

InChI 1/C29H29Cl2N3O/c1-33-27-13-11-22(31)19-26(27)25(29(33)20-7-9-21(30)10-8-20)12-14-28(35)34-17-15-24(16-18-34)32-23-5-3-2-4-6-23/h2-11,13,19,24,32H,12,14-18H2,1H3

InChI_3D 1S/C29H29Cl2N3O/c1-33-27-13-11-22(31)19-26(27)25(29(33)20-7-9-21(30)10-8-20)12-14-28(35)34-17-15-24(16-18-34)32-23-5-3-2-4-6-23/h2-11,13,19,24,32H,12,14-18H2,1H3

AuxInfo 1/0/N:27,1,2,3,7,8,4,5,9,10,11,28,6,29,22,23,24,25,12,14,18,19,17,26,15,13,16,21,20,34,35,32,30,31,33/E:(3,4)(5,6)(7,8)(9,10)(15,16)(17,18)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d3;d4;s5;d6;;s12;s4d5;s13;s6d13;d7s8;s9d10;s11d12;s14d15;;;;s22;s23;s22s23;;s15;s21s28;s16s20s27;s21s24s25;s17s26;d21;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s29;s29;s32;/rC:10.6626,-4.5696,0;9.7805,-5.0408,0;10.7014,-3.5703,0;4.7832,1.3699,0;4.7834,-.3651,0;.868,1.5138,0;8.9286,-4.5072,0;9.8495,-3.0368,0;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;8.9588,-3.5025,0;6.2962,.5025,0;;3.2858,.5023,0;3.6207,-3.1657,0;5.8983,-4.5368,0;6.2591,-2.8398,0;4.915,-4.3278,0;5.2759,-2.6307,0;6.5653,-3.7918,0;3.0028,2.268,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;4.5988,-3.3737,0;8.1113,-2.9718,0;2.9515,-3.9088,0;7.2962,.5025,0;-.8653,-.5013,0;11.0864,-4.835,0;9.7633,-5.5405,0;11.1435,-3.3367,0;4.5326,1.8025,0;4.5327,-.7978,0;.868,2.0138,0;8.4876,-4.7428,0;9.869,-2.5372,0;6.0371,1.8037,0;6.0373,-.7988,0;-.4337,1.2545,0;.8677,-.9978,0;6.3228,-4.801,0;5.7114,-5.0006,0;6.277,-2.3401,0;6.7543,-2.7712,0;4.8986,-4.8275,0;4.4202,-4.3993,0;4.8529,-2.3641,0;5.4641,-2.1675,0;6.8735,-4.1855,0;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;8.1292,-2.4721,0;

Duplicates CHEMBL102434

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102434.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102434.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102434.sdf

Formula	C₂₉H₂₉Cl₂N₃O
MW	506.47
InChIKey	ORLNTJCFUGXKLH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	6.69
logP	7.1987
PSA	37.27
MR	150.995
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.36826
PM7_Total_Energy_ev	-5341.09195
PM7_Electronic_Energy_ev	-49830.50286
PM7_Dipole_Debye	6.36552
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.2
PM7_LUMO_Energy_ev	-0.788
PM7_COSMO_Area_square_ang	509.22
PM7_COSMO_Volue_cubic_ang	601.26
PM7_Electron_Affinity_ev	0.788
PM7_Ionization_Energy_ev	8.2
PM7_Energy_Gap_ev	7.412
PM7_Global_Hardness_ev	3.706
PM7_Global_Softness_ev	0.26983270372369134
PM7_Chemical_Potential_ev	-4.494
PM7_Electronigativity_ev	4.494
PM7_Back_Donation_Energy_ev	-0.9265
PM7_Electrophilicity_ev	2.724775499190502
OPENEYE_Name	1-(4-anilino-1-piperidyl)-3-[5-chloro-2-(4-chlorophenyl)-1-methyl-indol-3-yl]propan-1-one
SMILES	c1ccc(cc1)NC2CCN(CC2)C(=O)CCc3c4cc(ccc4n(c3c5ccc(cc5)Cl)C)Cl
Canonical_SMILES	Clc1ccc2c(c1)c(CCC(=O)N1CCC(CC1)Nc1ccccc1)c(n2C)c1ccc(cc1)Cl
InChI	1/C29H29Cl2N3O/c1-33-27-13-11-22(31)19-26(27)25(29(33)20-7-9-21(30)10-8-20)12-14-28(35)34-17-15-24(16-18-34)32-23-5-3-2-4-6-23/h2-11,13,19,24,32H,12,14-18H2,1H3
InChI_3D	1S/C29H29Cl2N3O/c1-33-27-13-11-22(31)19-26(27)25(29(33)20-7-9-21(30)10-8-20)12-14-28(35)34-17-15-24(16-18-34)32-23-5-3-2-4-6-23/h2-11,13,19,24,32H,12,14-18H2,1H3
AuxInfo	1/0/N:27,1,2,3,7,8,4,5,9,10,11,28,6,29,22,23,24,25,12,14,18,19,17,26,15,13,16,21,20,34,35,32,30,31,33/E:(3,4)(5,6)(7,8)(9,10)(15,16)(17,18)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d3;d4;s5;d6;;s12;s4d5;s13;s6d13;d7s8;s9d10;s11d12;s14d15;;;;s22;s23;s22s23;;s15;s21s28;s16s20s27;s21s24s25;s17s26;d21;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s29;s29;s32;/rC:10.6626,-4.5696,0;9.7805,-5.0408,0;10.7014,-3.5703,0;4.7832,1.3699,0;4.7834,-.3651,0;.868,1.5138,0;8.9286,-4.5072,0;9.8495,-3.0368,0;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;8.9588,-3.5025,0;6.2962,.5025,0;;3.2858,.5023,0;3.6207,-3.1657,0;5.8983,-4.5368,0;6.2591,-2.8398,0;4.915,-4.3278,0;5.2759,-2.6307,0;6.5653,-3.7918,0;3.0028,2.268,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;4.5988,-3.3737,0;8.1113,-2.9718,0;2.9515,-3.9088,0;7.2962,.5025,0;-.8653,-.5013,0;11.0864,-4.835,0;9.7633,-5.5405,0;11.1435,-3.3367,0;4.5326,1.8025,0;4.5327,-.7978,0;.868,2.0138,0;8.4876,-4.7428,0;9.869,-2.5372,0;6.0371,1.8037,0;6.0373,-.7988,0;-.4337,1.2545,0;.8677,-.9978,0;6.3228,-4.801,0;5.7114,-5.0006,0;6.277,-2.3401,0;6.7543,-2.7712,0;4.8986,-4.8275,0;4.4202,-4.3993,0;4.8529,-2.3641,0;5.4641,-2.1675,0;6.8735,-4.1855,0;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;8.1292,-2.4721,0;
Duplicates	CHEMBL102434
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102434.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102434.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102434.sdf