CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199945_t0 (2542939)

Formula C₂₄H₂₂Cl₂N₄

MW 437.37

InChIKey ZNUMYWVLOLSFPD-CATZCVBWNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 6

Number_Bonds 57

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

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 6.67

logP 7.5282

PSA 53.6

MR 125.345

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 98.04738

PM7_Total_Energy_ev -4522.10416

PM7_Electronic_Energy_ev -39500.31191

PM7_Dipole_Debye 9.53156

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.384

PM7_LUMO_Energy_ev -0.981

PM7_COSMO_Area_square_ang 429.39

PM7_COSMO_Volue_cubic_ang 497.71

PM7_Electron_Affinity_ev 0.981

PM7_Ionization_Energy_ev 8.384

PM7_Energy_Gap_ev 7.403

PM7_Global_Hardness_ev 3.7015

PM7_Global_Softness_ev 0.270160745643658

PM7_Chemical_Potential_ev -4.6825

PM7_Electronigativity_ev 4.6825

PM7_Back_Donation_Energy_ev -0.925375

PM7_Electrophilicity_ev 2.961746082669188

OPENEYE_Name 2-[(1~{S},7~{R})-4-bicyclo[5.1.0]octanyl]-~{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)C5CCC6CC6CC5

Canonical_SMILES Clc1ccc(cc1Cl)Nc1nc2ccccc2c2c1nc([nH]2)[C@@H]1CC[C@H]2[C@@H](CC1)C2

InChI 1/C24H22Cl2N4/c25-18-10-9-16(12-19(18)26)27-24-22-21(17-3-1-2-4-20(17)28-24)29-23(30-22)13-5-7-14-11-15(14)8-6-13/h1-4,9-10,12-15H,5-8,11H2,(H,27,28)(H,29,30)/f/h27,29H

InChI_3D 1S/C24H22Cl2N4/c25-18-10-9-16(12-19(18)26)27-24-22-21(17-3-1-2-4-20(17)28-24)29-23(30-22)13-5-7-14-11-15(14)8-6-13/h1-4,9-10,12-15H,5-8,11H2,(H,27,28)(H,29,30)/t13-,14-,15+

AuxInfo 1/1/N:1,2,3,4,17,18,19,20,5,6,21,7,22,23,24,12,8,13,14,9,11,10,16,15,29,30,28,25,27,26/E:(5,6)(7,8)(14,15)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCCCNNNNClClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;;s8d10;s5d7;s6;s7d13;s10;;;;s17;s18;;s16s17s18;s19s21;s20s21s23;s9d15;s10d16;s11s16;s12s15;s13;s14;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s27;s28;/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;5.4277,3.4272,0;4.7709,5.1142,0;6.4179,3.5784,0;5.6022,5.679,0;7.5493,5.2274,0;4.6969,4.1126,0;6.9223,4.4485,0;6.5611,5.3812,0;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;5.6101,2.9617,0;5.0137,3.1468,0;4.2765,5.0396,0;4.5885,5.5797,0;6.8956,3.4308,0;6.3809,3.0798,0;5.2362,6.0198,0;5.853,6.1116,0;7.7108,5.7007,0;7.9873,4.9863,0;4.2192,4.2605,0;6.4238,4.4875,0;6.674,5.8682,0;2.4806,2.8702,0;4.7739,-.2474,0;

Duplicates CHEMBL5199945_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199945_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199945_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199945_t0.sdf

Formula	C₂₄H₂₂Cl₂N₄
MW	437.37
InChIKey	ZNUMYWVLOLSFPD-CATZCVBWNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	6
Number_Bonds	57
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
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	6.67
logP	7.5282
PSA	53.6
MR	125.345
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	98.04738
PM7_Total_Energy_ev	-4522.10416
PM7_Electronic_Energy_ev	-39500.31191
PM7_Dipole_Debye	9.53156
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.384
PM7_LUMO_Energy_ev	-0.981
PM7_COSMO_Area_square_ang	429.39
PM7_COSMO_Volue_cubic_ang	497.71
PM7_Electron_Affinity_ev	0.981
PM7_Ionization_Energy_ev	8.384
PM7_Energy_Gap_ev	7.403
PM7_Global_Hardness_ev	3.7015
PM7_Global_Softness_ev	0.270160745643658
PM7_Chemical_Potential_ev	-4.6825
PM7_Electronigativity_ev	4.6825
PM7_Back_Donation_Energy_ev	-0.925375
PM7_Electrophilicity_ev	2.961746082669188
OPENEYE_Name	2-[(1~{S},7~{R})-4-bicyclo[5.1.0]octanyl]-~{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)C5CCC6CC6CC5
Canonical_SMILES	Clc1ccc(cc1Cl)Nc1nc2ccccc2c2c1nc([nH]2)[C@@H]1CC[C@H]2[C@@H](CC1)C2
InChI	1/C24H22Cl2N4/c25-18-10-9-16(12-19(18)26)27-24-22-21(17-3-1-2-4-20(17)28-24)29-23(30-22)13-5-7-14-11-15(14)8-6-13/h1-4,9-10,12-15H,5-8,11H2,(H,27,28)(H,29,30)/f/h27,29H
InChI_3D	1S/C24H22Cl2N4/c25-18-10-9-16(12-19(18)26)27-24-22-21(17-3-1-2-4-20(17)28-24)29-23(30-22)13-5-7-14-11-15(14)8-6-13/h1-4,9-10,12-15H,5-8,11H2,(H,27,28)(H,29,30)/t13-,14-,15+
AuxInfo	1/1/N:1,2,3,4,17,18,19,20,5,6,21,7,22,23,24,12,8,13,14,9,11,10,16,15,29,30,28,25,27,26/E:(5,6)(7,8)(14,15)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCCCNNNNClClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;;s8d10;s5d7;s6;s7d13;s10;;;;s17;s18;;s16s17s18;s19s21;s20s21s23;s9d15;s10d16;s11s16;s12s15;s13;s14;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s27;s28;/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;5.4277,3.4272,0;4.7709,5.1142,0;6.4179,3.5784,0;5.6022,5.679,0;7.5493,5.2274,0;4.6969,4.1126,0;6.9223,4.4485,0;6.5611,5.3812,0;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;5.6101,2.9617,0;5.0137,3.1468,0;4.2765,5.0396,0;4.5885,5.5797,0;6.8956,3.4308,0;6.3809,3.0798,0;5.2362,6.0198,0;5.853,6.1116,0;7.7108,5.7007,0;7.9873,4.9863,0;4.2192,4.2605,0;6.4238,4.4875,0;6.674,5.8682,0;2.4806,2.8702,0;4.7739,-.2474,0;
Duplicates	CHEMBL5199945_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199945_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199945_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199945_t0.sdf