CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185532 (2527321)

Formula C₂₅H₁₇FN₄

MW 392.44

InChIKey KIUQGEQZQMVVEV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 30

Number_Rings 6

Number_Bonds 52

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.02

logP 6.1695

PSA 46.5

MR 118.588

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 104.82626

PM7_Total_Energy_ev -4508.77162

PM7_Electronic_Energy_ev -37482.33029

PM7_Dipole_Debye 6.5778

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.528

PM7_LUMO_Energy_ev -0.986

PM7_COSMO_Area_square_ang 380.74

PM7_COSMO_Volue_cubic_ang 453.1

PM7_Electron_Affinity_ev 0.986

PM7_Ionization_Energy_ev 8.528

PM7_Energy_Gap_ev 7.542

PM7_Global_Hardness_ev 3.771

PM7_Global_Softness_ev 0.26518164942985945

PM7_Chemical_Potential_ev -4.757

PM7_Electronigativity_ev 4.757

PM7_Back_Donation_Energy_ev -0.94275

PM7_Electrophilicity_ev 3.0004042694245556

OPENEYE_Name 1-(4-fluorophenyl)-8-(1~{H}-indol-5-yl)-2-methyl-imidazo[4,5-c]quinoline

SMILES c1cc2c(cc1c3ccc4c(c3)cc[nH]4)c5c(cn2)nc(n5c6ccc(cc6)F)C

Canonical_SMILES Fc1ccc(cc1)n1c(C)nc2c1c1cc(ccc1nc2)c1ccc2c(c1)cc[nH]2

InChI 1/C25H17FN4/c1-15-29-24-14-28-23-9-3-17(16-2-8-22-18(12-16)10-11-27-22)13-21(23)25(24)30(15)20-6-4-19(26)5-7-20/h2-14,27H,1H3

InChI_3D 1S/C25H17FN4/c1-15-29-24-14-28-23-9-3-17(16-2-8-22-18(12-16)10-11-27-22)13-21(23)25(24)30(15)20-6-4-19(26)5-7-20/h2-14,27H,1H3

AuxInfo 1/0/N:25,2,1,7,8,5,6,4,3,9,13,10,11,12,24,17,16,14,23,22,15,20,18,19,21,30,28,26,27,29/E:(4,5)(6,7)/rA:47nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNFHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s6;;;;;d9;s9s10;s11;s1d11;s2d10s16;s3s15;d12;s4d14;d15s19;s5d6;s7d8;;s24;s12d18;s19d24;s13s20;s21s22s24;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s25;s25;s25;s28;/rC:;-1.7378,.9989,0;.8679,-.4978,0;-2.6124,1.4954,0;.6689,3.5942,0;1.962,4.751,0;-.0013,4.3433,0;1.2917,5.5002,0;-1.9473,3.9907,0;-.8718,2.5037,0;.8679,1.5134,0;3.4748,.0022,0;-2.9491,4.0945,0;-1.7366,3.0059,0;1.7358,1.0056,0;0,1.0056,0;-.8675,1.5031,0;1.7371,0,0;3.4726,1.0054,0;-2.608,2.5011,0;2.6012,1.5124,0;1.6472,3.8018,0;.3067,5.3001,0;3.817,2.5999,0;4.3198,3.4643,0;2.6038,-.4989,0;4.224,1.6775,0;-3.3573,3.1739,0;2.814,2.4976,0;-.36,6.0454,0;-.4327,-.2506,0;-1.7356,.4989,0;.8677,-.9978,0;-3.0451,1.2448,0;.5136,3.1189,0;2.4515,4.8527,0;-.4904,4.2395,0;1.4492,5.9747,0;-1.6133,4.3627,0;-.439,2.7541,0;.8679,2.0134,0;3.9079,-.2477,0;-3.1998,4.5272,0;3.8876,3.7157,0;4.752,3.2129,0;4.5712,3.8965,0;-3.8462,3.0693,0;

Duplicates CHEMBL5185532

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185532.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185532.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185532.sdf

Formula	C₂₅H₁₇FN₄
MW	392.44
InChIKey	KIUQGEQZQMVVEV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	30
Number_Rings	6
Number_Bonds	52
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.02
logP	6.1695
PSA	46.5
MR	118.588
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	104.82626
PM7_Total_Energy_ev	-4508.77162
PM7_Electronic_Energy_ev	-37482.33029
PM7_Dipole_Debye	6.5778
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.528
PM7_LUMO_Energy_ev	-0.986
PM7_COSMO_Area_square_ang	380.74
PM7_COSMO_Volue_cubic_ang	453.1
PM7_Electron_Affinity_ev	0.986
PM7_Ionization_Energy_ev	8.528
PM7_Energy_Gap_ev	7.542
PM7_Global_Hardness_ev	3.771
PM7_Global_Softness_ev	0.26518164942985945
PM7_Chemical_Potential_ev	-4.757
PM7_Electronigativity_ev	4.757
PM7_Back_Donation_Energy_ev	-0.94275
PM7_Electrophilicity_ev	3.0004042694245556
OPENEYE_Name	1-(4-fluorophenyl)-8-(1~{H}-indol-5-yl)-2-methyl-imidazo[4,5-c]quinoline
SMILES	c1cc2c(cc1c3ccc4c(c3)cc[nH]4)c5c(cn2)nc(n5c6ccc(cc6)F)C
Canonical_SMILES	Fc1ccc(cc1)n1c(C)nc2c1c1cc(ccc1nc2)c1ccc2c(c1)cc[nH]2
InChI	1/C25H17FN4/c1-15-29-24-14-28-23-9-3-17(16-2-8-22-18(12-16)10-11-27-22)13-21(23)25(24)30(15)20-6-4-19(26)5-7-20/h2-14,27H,1H3
InChI_3D	1S/C25H17FN4/c1-15-29-24-14-28-23-9-3-17(16-2-8-22-18(12-16)10-11-27-22)13-21(23)25(24)30(15)20-6-4-19(26)5-7-20/h2-14,27H,1H3
AuxInfo	1/0/N:25,2,1,7,8,5,6,4,3,9,13,10,11,12,24,17,16,14,23,22,15,20,18,19,21,30,28,26,27,29/E:(4,5)(6,7)/rA:47nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNFHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s6;;;;;d9;s9s10;s11;s1d11;s2d10s16;s3s15;d12;s4d14;d15s19;s5d6;s7d8;;s24;s12d18;s19d24;s13s20;s21s22s24;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s25;s25;s25;s28;/rC:;-1.7378,.9989,0;.8679,-.4978,0;-2.6124,1.4954,0;.6689,3.5942,0;1.962,4.751,0;-.0013,4.3433,0;1.2917,5.5002,0;-1.9473,3.9907,0;-.8718,2.5037,0;.8679,1.5134,0;3.4748,.0022,0;-2.9491,4.0945,0;-1.7366,3.0059,0;1.7358,1.0056,0;0,1.0056,0;-.8675,1.5031,0;1.7371,0,0;3.4726,1.0054,0;-2.608,2.5011,0;2.6012,1.5124,0;1.6472,3.8018,0;.3067,5.3001,0;3.817,2.5999,0;4.3198,3.4643,0;2.6038,-.4989,0;4.224,1.6775,0;-3.3573,3.1739,0;2.814,2.4976,0;-.36,6.0454,0;-.4327,-.2506,0;-1.7356,.4989,0;.8677,-.9978,0;-3.0451,1.2448,0;.5136,3.1189,0;2.4515,4.8527,0;-.4904,4.2395,0;1.4492,5.9747,0;-1.6133,4.3627,0;-.439,2.7541,0;.8679,2.0134,0;3.9079,-.2477,0;-3.1998,4.5272,0;3.8876,3.7157,0;4.752,3.2129,0;4.5712,3.8965,0;-3.8462,3.0693,0;
Duplicates	CHEMBL5185532
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185532.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185532.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185532.sdf