CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191753 (2534091)

Formula C₂₇H₁₈FN₃

MW 403.46

InChIKey PNJYUHUXRYSOSQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 31

Number_Rings 6

Number_Bonds 54

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 7

logP 6.8414

PSA 30.71

MR 124.237

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 100.87893

PM7_Total_Energy_ev -4581.85718

PM7_Electronic_Energy_ev -38940.07245

PM7_Dipole_Debye 5.06068

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.671

PM7_LUMO_Energy_ev -1.105

PM7_COSMO_Area_square_ang 393.89

PM7_COSMO_Volue_cubic_ang 473.84

PM7_Electron_Affinity_ev 1.105

PM7_Ionization_Energy_ev 8.671

PM7_Energy_Gap_ev 7.566

PM7_Global_Hardness_ev 3.783

PM7_Global_Softness_ev 0.26434047052603754

PM7_Chemical_Potential_ev -4.888

PM7_Electronigativity_ev 4.888

PM7_Back_Donation_Energy_ev -0.94575

PM7_Electrophilicity_ev 3.1578831615120273

OPENEYE_Name 1-(4-fluorophenyl)-2-methyl-8-(2-naphthyl)imidazo[4,5-c]quinoline

SMILES c1ccc2cc(ccc2c1)c3ccc4c(c3)c5c(cn4)nc(n5c6ccc(cc6)F)C

Canonical_SMILES Fc1ccc(cc1)n1c(C)nc2c1c1cc(ccc1nc2)c1ccc2c(c1)cccc2

InChI 1/C27H18FN3/c1-17-30-26-16-29-25-13-8-21(20-7-6-18-4-2-3-5-19(18)14-20)15-24(25)27(26)31(17)23-11-9-22(28)10-12-23/h2-16H,1H3

InChI_3D 1S/C27H18FN3/c1-17-30-26-16-29-25-13-8-21(20-7-6-18-4-2-3-5-19(18)14-20)15-24(25)27(26)31(17)23-11-9-22(28)10-12-23/h2-16H,1H3

AuxInfo 1/0/N:27,1,2,3,4,5,6,7,11,12,9,10,8,13,14,15,26,16,17,19,20,25,24,18,21,22,23,31,28,29,30/E:(9,10)(11,12)/rA:49nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNFHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d7;;;d9;s10;;;;d3s5;d4s13s16;s14;s6d13;s7d14s19;s8s18;d15;d18s22;s9d10;s11d12;;s26;s15d21;s22d26;s23s24s26;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s27;s27;s27;/rC:-4.1342,4.3735,0;-3.2646,4.8787,0;-4.1288,3.373,0;-2.3896,4.3833,0;-3.2578,1.8714,0;-2.3871,1.37,0;;.8679,-.4978,0;.6689,3.5942,0;1.962,4.751,0;-.0013,4.3433,0;1.2917,5.5002,0;-1.52,2.8839,0;.8679,1.5134,0;3.4748,.0022,0;-3.2618,2.8715,0;-2.3928,3.3777,0;1.7358,1.0056,0;-1.5181,1.8762,0;0,1.0056,0;1.7371,0,0;3.4726,1.0054,0;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;2.814,2.4976,0;-.36,6.0454,0;-4.5683,4.6218,0;-3.2674,5.3787,0;-4.5612,3.122,0;-1.9572,4.6344,0;-3.6902,1.6203,0;-2.3858,.87,0;-.4327,-.2506,0;.8677,-.9978,0;.5136,3.1189,0;2.4515,4.8527,0;-.4904,4.2395,0;1.4492,5.9747,0;-1.0883,3.1362,0;.8679,2.0134,0;3.9079,-.2477,0;3.8876,3.7157,0;4.752,3.2129,0;4.5712,3.8965,0;

Duplicates CHEMBL5191753

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191753.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191753.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191753.sdf

Formula	C₂₇H₁₈FN₃
MW	403.46
InChIKey	PNJYUHUXRYSOSQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	31
Number_Rings	6
Number_Bonds	54
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	7
logP	6.8414
PSA	30.71
MR	124.237
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	100.87893
PM7_Total_Energy_ev	-4581.85718
PM7_Electronic_Energy_ev	-38940.07245
PM7_Dipole_Debye	5.06068
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.671
PM7_LUMO_Energy_ev	-1.105
PM7_COSMO_Area_square_ang	393.89
PM7_COSMO_Volue_cubic_ang	473.84
PM7_Electron_Affinity_ev	1.105
PM7_Ionization_Energy_ev	8.671
PM7_Energy_Gap_ev	7.566
PM7_Global_Hardness_ev	3.783
PM7_Global_Softness_ev	0.26434047052603754
PM7_Chemical_Potential_ev	-4.888
PM7_Electronigativity_ev	4.888
PM7_Back_Donation_Energy_ev	-0.94575
PM7_Electrophilicity_ev	3.1578831615120273
OPENEYE_Name	1-(4-fluorophenyl)-2-methyl-8-(2-naphthyl)imidazo[4,5-c]quinoline
SMILES	c1ccc2cc(ccc2c1)c3ccc4c(c3)c5c(cn4)nc(n5c6ccc(cc6)F)C
Canonical_SMILES	Fc1ccc(cc1)n1c(C)nc2c1c1cc(ccc1nc2)c1ccc2c(c1)cccc2
InChI	1/C27H18FN3/c1-17-30-26-16-29-25-13-8-21(20-7-6-18-4-2-3-5-19(18)14-20)15-24(25)27(26)31(17)23-11-9-22(28)10-12-23/h2-16H,1H3
InChI_3D	1S/C27H18FN3/c1-17-30-26-16-29-25-13-8-21(20-7-6-18-4-2-3-5-19(18)14-20)15-24(25)27(26)31(17)23-11-9-22(28)10-12-23/h2-16H,1H3
AuxInfo	1/0/N:27,1,2,3,4,5,6,7,11,12,9,10,8,13,14,15,26,16,17,19,20,25,24,18,21,22,23,31,28,29,30/E:(9,10)(11,12)/rA:49nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNFHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d7;;;d9;s10;;;;d3s5;d4s13s16;s14;s6d13;s7d14s19;s8s18;d15;d18s22;s9d10;s11d12;;s26;s15d21;s22d26;s23s24s26;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s27;s27;s27;/rC:-4.1342,4.3735,0;-3.2646,4.8787,0;-4.1288,3.373,0;-2.3896,4.3833,0;-3.2578,1.8714,0;-2.3871,1.37,0;;.8679,-.4978,0;.6689,3.5942,0;1.962,4.751,0;-.0013,4.3433,0;1.2917,5.5002,0;-1.52,2.8839,0;.8679,1.5134,0;3.4748,.0022,0;-3.2618,2.8715,0;-2.3928,3.3777,0;1.7358,1.0056,0;-1.5181,1.8762,0;0,1.0056,0;1.7371,0,0;3.4726,1.0054,0;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;2.814,2.4976,0;-.36,6.0454,0;-4.5683,4.6218,0;-3.2674,5.3787,0;-4.5612,3.122,0;-1.9572,4.6344,0;-3.6902,1.6203,0;-2.3858,.87,0;-.4327,-.2506,0;.8677,-.9978,0;.5136,3.1189,0;2.4515,4.8527,0;-.4904,4.2395,0;1.4492,5.9747,0;-1.0883,3.1362,0;.8679,2.0134,0;3.9079,-.2477,0;3.8876,3.7157,0;4.752,3.2129,0;4.5712,3.8965,0;
Duplicates	CHEMBL5191753
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191753.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191753.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191753.sdf