CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187716_t0 (2529646)

Formula C₂₁H₁₆Cl₂N₄

MW 395.29

InChIKey FULLJQDINRCHFF-PWIKPTQSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 27

Number_Rings 6

Number_Bonds 48

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 5.19

logP 6.3579

PSA 53.6

MR 110.924

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 171.77941

PM7_Total_Energy_ev -4069.76552

PM7_Electronic_Energy_ev -32164.40619

PM7_Dipole_Debye 9.62042

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.379

PM7_LUMO_Energy_ev -0.981

PM7_COSMO_Area_square_ang 387.55

PM7_COSMO_Volue_cubic_ang 434.63

PM7_Electron_Affinity_ev 0.981

PM7_Ionization_Energy_ev 8.379

PM7_Energy_Gap_ev 7.398

PM7_Global_Hardness_ev 3.699

PM7_Global_Softness_ev 0.2703433360367667

PM7_Chemical_Potential_ev -4.68

PM7_Electronigativity_ev 4.68

PM7_Back_Donation_Energy_ev -0.92475

PM7_Electrophilicity_ev 2.9605839416058393

OPENEYE_Name 2-(2-bicyclo[1.1.1]pentanyl)-~{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)C5C6CC5C6

Canonical_SMILES Clc1ccc(cc1Cl)Nc1nc2ccccc2c2c1nc([nH]2)[C@@H]1[C@@H]2C[C@H]1C2

InChI 1/C21H16Cl2N4/c22-14-6-5-12(9-15(14)23)24-21-19-18(13-3-1-2-4-16(13)25-21)26-20(27-19)17-10-7-11(17)8-10/h1-6,9-11,17H,7-8H2,(H,24,25)(H,26,27)/f/h24,26H

InChI_3D 1S/C21H16Cl2N4/c22-14-6-5-12(9-15(14)23)24-21-19-18(13-3-1-2-4-16(13)25-21)26-20(27-19)17-10-7-11(17)8-10/h1-6,9-11,17H,7-8H2,(H,24,25)(H,26,27)/t10-,11+,17-

AuxInfo 1/1/N:1,2,3,4,5,6,17,18,7,20,21,12,8,13,14,9,19,11,10,16,15,26,27,25,22,24,23/E:(7,8)(10,11)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCCNNNNClClHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;;s8d10;s5d7;s6;s7d13;s10;;;;s16;s17s18s19;s17s18s19;s9d15;s10d16;s11s16;s12s15;s13;s14;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s20;s21;s24;s25;/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;7.2695,3.9759,0;5.303,3.6348,0;4.3198,3.4643,0;5.9427,2.8663,0;5.6466,4.574,0;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;7.5209,4.4081,0;7.6518,3.6536,0;4.9804,3.2528,0;4.8706,3.8859,0;3.9375,3.7866,0;6.0282,2.3736,0;5.5611,5.0666,0;2.4806,2.8702,0;4.7739,-.2474,0;

Duplicates CHEMBL5187716_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187716_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187716_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187716_t0.sdf

Formula	C₂₁H₁₆Cl₂N₄
MW	395.29
InChIKey	FULLJQDINRCHFF-PWIKPTQSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	27
Number_Rings	6
Number_Bonds	48
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	5.19
logP	6.3579
PSA	53.6
MR	110.924
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	171.77941
PM7_Total_Energy_ev	-4069.76552
PM7_Electronic_Energy_ev	-32164.40619
PM7_Dipole_Debye	9.62042
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.379
PM7_LUMO_Energy_ev	-0.981
PM7_COSMO_Area_square_ang	387.55
PM7_COSMO_Volue_cubic_ang	434.63
PM7_Electron_Affinity_ev	0.981
PM7_Ionization_Energy_ev	8.379
PM7_Energy_Gap_ev	7.398
PM7_Global_Hardness_ev	3.699
PM7_Global_Softness_ev	0.2703433360367667
PM7_Chemical_Potential_ev	-4.68
PM7_Electronigativity_ev	4.68
PM7_Back_Donation_Energy_ev	-0.92475
PM7_Electrophilicity_ev	2.9605839416058393
OPENEYE_Name	2-(2-bicyclo[1.1.1]pentanyl)-~{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)C5C6CC5C6
Canonical_SMILES	Clc1ccc(cc1Cl)Nc1nc2ccccc2c2c1nc([nH]2)[C@@H]1[C@@H]2C[C@H]1C2
InChI	1/C21H16Cl2N4/c22-14-6-5-12(9-15(14)23)24-21-19-18(13-3-1-2-4-16(13)25-21)26-20(27-19)17-10-7-11(17)8-10/h1-6,9-11,17H,7-8H2,(H,24,25)(H,26,27)/f/h24,26H
InChI_3D	1S/C21H16Cl2N4/c22-14-6-5-12(9-15(14)23)24-21-19-18(13-3-1-2-4-16(13)25-21)26-20(27-19)17-10-7-11(17)8-10/h1-6,9-11,17H,7-8H2,(H,24,25)(H,26,27)/t10-,11+,17-
AuxInfo	1/1/N:1,2,3,4,5,6,17,18,7,20,21,12,8,13,14,9,19,11,10,16,15,26,27,25,22,24,23/E:(7,8)(10,11)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCCNNNNClClHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;;s8d10;s5d7;s6;s7d13;s10;;;;s16;s17s18s19;s17s18s19;s9d15;s10d16;s11s16;s12s15;s13;s14;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s20;s21;s24;s25;/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;7.2695,3.9759,0;5.303,3.6348,0;4.3198,3.4643,0;5.9427,2.8663,0;5.6466,4.574,0;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;7.5209,4.4081,0;7.6518,3.6536,0;4.9804,3.2528,0;4.8706,3.8859,0;3.9375,3.7866,0;6.0282,2.3736,0;5.5611,5.0666,0;2.4806,2.8702,0;4.7739,-.2474,0;
Duplicates	CHEMBL5187716_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187716_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187716_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187716_t0.sdf