CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190388_t0 (2532604)

Formula C₂₃H₂₀Cl₂N₄

MW 423.34

InChIKey WLCJNPFHCIGKND-SKKVRFOWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.97

logP 7.4483

PSA 53.6

MR 122.178

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 93.34852

PM7_Total_Energy_ev -4372.61596

PM7_Electronic_Energy_ev -36345.6831

PM7_Dipole_Debye 9.4415

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.387

PM7_LUMO_Energy_ev -0.988

PM7_COSMO_Area_square_ang 421.12

PM7_COSMO_Volue_cubic_ang 477.52

PM7_Electron_Affinity_ev 0.988

PM7_Ionization_Energy_ev 8.387

PM7_Energy_Gap_ev 7.399

PM7_Global_Hardness_ev 3.6995

PM7_Global_Softness_ev 0.27030679821597514

PM7_Chemical_Potential_ev -4.6875

PM7_Electronigativity_ev 4.6875

PM7_Back_Donation_Energy_ev -0.924875

PM7_Electrophilicity_ev 2.9696791796188675

OPENEYE_Name 2-cyclohept-4-en-1-yl-~{N}-(3,4-dichlorophenyl)-1~{H}-imidazo[4,5-c]quinolin-4-amine

SMILES c1ccc2c(c1)c3c(c(n2)Nc4ccc(c(c4)Cl)Cl)nc([nH]3)C5CCC=CCC5

Canonical_SMILES Clc1ccc(cc1Cl)Nc1nc2ccccc2c2c1nc([nH]2)[C@@H]1CCC=CCC1

InChI 1/C23H20Cl2N4/c24-17-12-11-15(13-18(17)25)26-23-21-20(16-9-5-6-10-19(16)27-23)28-22(29-21)14-7-3-1-2-4-8-14/h1-2,5-6,9-14H,3-4,7-8H2,(H,26,27)(H,28,29)/f/h26,28H

InChI_3D 1S/C23H20Cl2N4/c24-17-12-11-15(13-18(17)25)26-23-21-20(16-9-5-6-10-19(16)27-23)28-22(29-21)14-7-3-1-2-4-8-14/h1-2,5-6,9-14H,3-4,7-8H2,(H,26,27)(H,28,29)

AuxInfo 1/1/N:17,18,19,20,1,2,21,22,3,4,5,6,7,23,12,8,13,14,9,11,10,16,15,28,29,27,24,26,25/E:(1,2)(3,4)(7,8)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCCNNNNClClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;;s8d10;s5d7;s6;s7d13;s10;;;d17;s17;s18;s19;s20;s16s21s22;s9d15;s10d16;s11s16;s12s15;s13;s14;s1;s2;s3;s4;s5;s6;s7;s17;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s26;s27;/rC:0,1.0056,0;;.8679,1.5134,0;.8679,-.4978,0;5.2068,-1.9985,0;5.2115,-2.9985,0;3.4717,-2.0017,0;1.7358,1.0056,0;1.7371,0,0;3.4726,1.0054,0;2.6012,1.5124,0;4.3413,-1.4975,0;4.3419,-3.5027,0;3.4676,-3.0068,0;3.4748,.0022,0;3.817,2.5999,0;6.935,4.4372,0;6.5724,5.3767,0;6.428,3.5752,0;5.6121,5.6776,0;5.4316,3.4299,0;4.78,5.1126,0;4.6969,4.1126,0;2.6038,-.4989,0;4.224,1.6775,0;2.814,2.4976,0;4.341,-.4975,0;4.3466,-4.5027,0;2.6024,-3.5083,0;-.4337,1.2543,0;-.4327,-.2506,0;.8679,2.0134,0;.8677,-.9978,0;5.6394,-1.7477,0;5.6453,-3.2471,0;3.039,-1.7512,0;7.4334,4.3964,0;6.9143,5.7415,0;6.9048,3.4245,0;6.3877,3.0768,0;5.2465,6.0187,0;5.8637,6.1097,0;5.6127,2.9638,0;5.0179,3.1491,0;4.2851,5.0411,0;4.5992,5.5787,0;4.2199,4.2627,0;2.4806,2.8702,0;4.7739,-.2474,0;

Duplicates CHEMBL5190388_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190388_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190388_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190388_t0.sdf

Formula	C₂₃H₂₀Cl₂N₄
MW	423.34
InChIKey	WLCJNPFHCIGKND-SKKVRFOWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.97
logP	7.4483
PSA	53.6
MR	122.178
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	93.34852
PM7_Total_Energy_ev	-4372.61596
PM7_Electronic_Energy_ev	-36345.6831
PM7_Dipole_Debye	9.4415
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.387
PM7_LUMO_Energy_ev	-0.988
PM7_COSMO_Area_square_ang	421.12
PM7_COSMO_Volue_cubic_ang	477.52
PM7_Electron_Affinity_ev	0.988
PM7_Ionization_Energy_ev	8.387
PM7_Energy_Gap_ev	7.399
PM7_Global_Hardness_ev	3.6995
PM7_Global_Softness_ev	0.27030679821597514
PM7_Chemical_Potential_ev	-4.6875
PM7_Electronigativity_ev	4.6875
PM7_Back_Donation_Energy_ev	-0.924875
PM7_Electrophilicity_ev	2.9696791796188675
OPENEYE_Name	2-cyclohept-4-en-1-yl-~{N}-(3,4-dichlorophenyl)-1~{H}-imidazo[4,5-c]quinolin-4-amine
SMILES	c1ccc2c(c1)c3c(c(n2)Nc4ccc(c(c4)Cl)Cl)nc([nH]3)C5CCC=CCC5
Canonical_SMILES	Clc1ccc(cc1Cl)Nc1nc2ccccc2c2c1nc([nH]2)[C@@H]1CCC=CCC1
InChI	1/C23H20Cl2N4/c24-17-12-11-15(13-18(17)25)26-23-21-20(16-9-5-6-10-19(16)27-23)28-22(29-21)14-7-3-1-2-4-8-14/h1-2,5-6,9-14H,3-4,7-8H2,(H,26,27)(H,28,29)/f/h26,28H
InChI_3D	1S/C23H20Cl2N4/c24-17-12-11-15(13-18(17)25)26-23-21-20(16-9-5-6-10-19(16)27-23)28-22(29-21)14-7-3-1-2-4-8-14/h1-2,5-6,9-14H,3-4,7-8H2,(H,26,27)(H,28,29)
AuxInfo	1/1/N:17,18,19,20,1,2,21,22,3,4,5,6,7,23,12,8,13,14,9,11,10,16,15,28,29,27,24,26,25/E:(1,2)(3,4)(7,8)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCCNNNNClClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;;s8d10;s5d7;s6;s7d13;s10;;;d17;s17;s18;s19;s20;s16s21s22;s9d15;s10d16;s11s16;s12s15;s13;s14;s1;s2;s3;s4;s5;s6;s7;s17;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s26;s27;/rC:0,1.0056,0;;.8679,1.5134,0;.8679,-.4978,0;5.2068,-1.9985,0;5.2115,-2.9985,0;3.4717,-2.0017,0;1.7358,1.0056,0;1.7371,0,0;3.4726,1.0054,0;2.6012,1.5124,0;4.3413,-1.4975,0;4.3419,-3.5027,0;3.4676,-3.0068,0;3.4748,.0022,0;3.817,2.5999,0;6.935,4.4372,0;6.5724,5.3767,0;6.428,3.5752,0;5.6121,5.6776,0;5.4316,3.4299,0;4.78,5.1126,0;4.6969,4.1126,0;2.6038,-.4989,0;4.224,1.6775,0;2.814,2.4976,0;4.341,-.4975,0;4.3466,-4.5027,0;2.6024,-3.5083,0;-.4337,1.2543,0;-.4327,-.2506,0;.8679,2.0134,0;.8677,-.9978,0;5.6394,-1.7477,0;5.6453,-3.2471,0;3.039,-1.7512,0;7.4334,4.3964,0;6.9143,5.7415,0;6.9048,3.4245,0;6.3877,3.0768,0;5.2465,6.0187,0;5.8637,6.1097,0;5.6127,2.9638,0;5.0179,3.1491,0;4.2851,5.0411,0;4.5992,5.5787,0;4.2199,4.2627,0;2.4806,2.8702,0;4.7739,-.2474,0;
Duplicates	CHEMBL5190388_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190388_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190388_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190388_t0.sdf