CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199945_t1 (2542940)

Formula C₂₄H₂₂Cl₂N₄

MW 437.37

InChIKey ZNUMYWVLOLSFPD-IGBJZSFZNA-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 105.416

PM7_Total_Energy_ev -4521.79665

PM7_Electronic_Energy_ev -39431.13096

PM7_Dipole_Debye 8.07967

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.467

PM7_LUMO_Energy_ev -1.032

PM7_COSMO_Area_square_ang 424.06

PM7_COSMO_Volue_cubic_ang 493.5

PM7_Electron_Affinity_ev 1.032

PM7_Ionization_Energy_ev 8.467

PM7_Energy_Gap_ev 7.435

PM7_Global_Hardness_ev 3.7175

PM7_Global_Softness_ev 0.26899798251513113

PM7_Chemical_Potential_ev -4.7495

PM7_Electronigativity_ev 4.7495

PM7_Back_Donation_Energy_ev -0.929375

PM7_Electrophilicity_ev 3.0339946536650975

OPENEYE_Name 2-[(1~{S},7~{R})-4-bicyclo[5.1.0]octanyl]-~{N}-(3,4-dichlorophenyl)-3~{H}-imidazo[4,5-c]quinolin-4-amine

SMILES c1ccc2c(c1)c3c(c(n2)Nc4ccc(c(c4)Cl)Cl)[nH]c(n3)C5CCC6CC6CC5

Canonical_SMILES Clc1ccc(cc1Cl)Nc1nc2ccccc2c2c1[nH]c(n2)[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/h27,30H

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;s10s16;s11d16;s12s15;s13;s14;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s26;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;3.7398,4.409,0;5.5308,4.6722,0;3.3816,5.3444,0;5.6108,5.674,0;4.2555,7.1433,0;4.6969,4.1126,0;3.8885,6.2131,0;4.8777,6.3603,0;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;3.2449,4.3374,0;3.7006,3.9105,0;5.7104,4.2055,0;6.0257,4.7439,0;3.0171,5.6867,0;2.9665,5.0657,0;6.0879,5.5244,0;5.8627,6.1059,0;4.587,7.5176,0;3.8293,7.4047,0;5.0616,3.7706,0;4.1688,5.799,0;5.2453,6.6992,0;4.7127,1.5719,0;4.7739,-.2474,0;

Duplicates CHEMBL5199945_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199945_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199945_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199945_t1.sdf

Formula	C₂₄H₂₂Cl₂N₄
MW	437.37
InChIKey	ZNUMYWVLOLSFPD-IGBJZSFZNA-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	105.416
PM7_Total_Energy_ev	-4521.79665
PM7_Electronic_Energy_ev	-39431.13096
PM7_Dipole_Debye	8.07967
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.467
PM7_LUMO_Energy_ev	-1.032
PM7_COSMO_Area_square_ang	424.06
PM7_COSMO_Volue_cubic_ang	493.5
PM7_Electron_Affinity_ev	1.032
PM7_Ionization_Energy_ev	8.467
PM7_Energy_Gap_ev	7.435
PM7_Global_Hardness_ev	3.7175
PM7_Global_Softness_ev	0.26899798251513113
PM7_Chemical_Potential_ev	-4.7495
PM7_Electronigativity_ev	4.7495
PM7_Back_Donation_Energy_ev	-0.929375
PM7_Electrophilicity_ev	3.0339946536650975
OPENEYE_Name	2-[(1~{S},7~{R})-4-bicyclo[5.1.0]octanyl]-~{N}-(3,4-dichlorophenyl)-3~{H}-imidazo[4,5-c]quinolin-4-amine
SMILES	c1ccc2c(c1)c3c(c(n2)Nc4ccc(c(c4)Cl)Cl)[nH]c(n3)C5CCC6CC6CC5
Canonical_SMILES	Clc1ccc(cc1Cl)Nc1nc2ccccc2c2c1[nH]c(n2)[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/h27,30H
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;s10s16;s11d16;s12s15;s13;s14;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s26;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;3.7398,4.409,0;5.5308,4.6722,0;3.3816,5.3444,0;5.6108,5.674,0;4.2555,7.1433,0;4.6969,4.1126,0;3.8885,6.2131,0;4.8777,6.3603,0;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;3.2449,4.3374,0;3.7006,3.9105,0;5.7104,4.2055,0;6.0257,4.7439,0;3.0171,5.6867,0;2.9665,5.0657,0;6.0879,5.5244,0;5.8627,6.1059,0;4.587,7.5176,0;3.8293,7.4047,0;5.0616,3.7706,0;4.1688,5.799,0;5.2453,6.6992,0;4.7127,1.5719,0;4.7739,-.2474,0;
Duplicates	CHEMBL5199945_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199945_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199945_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199945_t1.sdf