CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189493 (2531577)

Formula C₂₆H₂₀FN₅

MW 421.48

InChIKey JHWYKCLGMJMUPA-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 32

Number_Rings 6

Number_Bonds 57

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.67

logP 6.1846

PSA 59.39

MR 125.602

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 106.30297

PM7_Total_Energy_ev -4858.2245

PM7_Electronic_Energy_ev -43352.04731

PM7_Dipole_Debye 7.66328

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.747

PM7_LUMO_Energy_ev -0.841

PM7_COSMO_Area_square_ang 394.92

PM7_COSMO_Volue_cubic_ang 500.18

PM7_Electron_Affinity_ev 0.841

PM7_Ionization_Energy_ev 8.747

PM7_Energy_Gap_ev 7.906

PM7_Global_Hardness_ev 3.953

PM7_Global_Softness_ev 0.2529724260055654

PM7_Chemical_Potential_ev -4.794

PM7_Electronigativity_ev 4.794

PM7_Back_Donation_Energy_ev -0.98825

PM7_Electrophilicity_ev 2.9069612952188213

OPENEYE_Name 1-[(1~{S})-1-(4-fluorophenyl)ethyl]-2-methyl-8-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)imidazo[4,5-c]quinoline

SMILES c1cc2c(cc1c3cc4cc[nH]c4nc3)c5c(cn2)nc(n5C(c6ccc(cc6)F)C)C

Canonical_SMILES Fc1ccc(cc1)[C@@H](n1c(C)nc2c1c1cc(ccc1nc2)c1cnc2c(c1)cc[nH]2)C

InChI 1/C26H20FN5/c1-15(17-3-6-21(27)7-4-17)32-16(2)31-24-14-29-23-8-5-18(12-22(23)25(24)32)20-11-19-9-10-28-26(19)30-13-20/h3-15H,1-2H3,(H,28,30)/f/h28H

InChI_3D 1S/C26H20FN5/c1-15(17-3-6-21(27)7-4-17)32-16(2)31-24-14-29-23-8-5-18(12-22(23)25(24)32)20-11-19-9-10-28-26(19)30-13-20/h3-15H,1-2H3,(H,28,30)/t15-/m0/s1

AuxInfo 1/1/N:25,24,2,3,1,5,6,4,7,12,8,9,10,11,26,23,17,15,13,16,21,14,18,19,20,22,32,30,27,28,29,31/E:(3,4)(6,7)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNFHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;;;d7;s7d8;s9;s1d9;s8d10s15;s2d3;s4s14;d11;d14s19;s5d6;s13;;s23;;s17s25;s11d18;s10d22;s19d23;s12s22;s20s23s26;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s24;s24;s25;s25;s25;s26;s30;/rC:;-.4979,4.8984,0;.7951,6.0552,0;.8679,-.4978,0;-1.1681,5.6476,0;.1249,6.8044,0;-3.5613,1.1921,0;-1.7355,.9952,0;.8679,1.5134,0;-.8674,2.5089,0;3.4748,.0022,0;-4.1533,2.0068,0;-2.6035,1.5031,0;1.7358,1.0056,0;0,1.0056,0;-.8675,1.5031,0;.4803,5.106,0;1.7371,0,0;3.4726,1.0054,0;2.6012,1.5124,0;-.8601,6.6043,0;-2.6035,2.5102,0;3.817,2.5999,0;4.3198,3.4643,0;2.3924,4.4686,0;1.6472,3.8018,0;2.6038,-.4989,0;-1.7354,3.0068,0;4.224,1.6775,0;-3.5612,2.8215,0;2.814,2.4976,0;-1.5269,7.3496,0;-.4327,-.2506,0;-.6532,4.4231,0;1.2847,6.1569,0;.8677,-.9978,0;-1.6572,5.5437,0;.2823,7.279,0;-3.7158,.7166,0;-1.7355,.4952,0;.8679,2.0134,0;-.4348,2.7595,0;3.9079,-.2477,0;-4.6533,2.0067,0;3.8876,3.7157,0;4.752,3.2129,0;4.5712,3.8965,0;2.0591,4.8412,0;2.7258,4.096,0;2.7651,4.802,0;1.2745,3.4684,0;-3.7157,3.2971,0;

Duplicates CHEMBL5189493;CHEMBL5201986

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189493.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189493.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189493.sdf

Formula	C₂₆H₂₀FN₅
MW	421.48
InChIKey	JHWYKCLGMJMUPA-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	32
Number_Rings	6
Number_Bonds	57
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.67
logP	6.1846
PSA	59.39
MR	125.602
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	106.30297
PM7_Total_Energy_ev	-4858.2245
PM7_Electronic_Energy_ev	-43352.04731
PM7_Dipole_Debye	7.66328
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.747
PM7_LUMO_Energy_ev	-0.841
PM7_COSMO_Area_square_ang	394.92
PM7_COSMO_Volue_cubic_ang	500.18
PM7_Electron_Affinity_ev	0.841
PM7_Ionization_Energy_ev	8.747
PM7_Energy_Gap_ev	7.906
PM7_Global_Hardness_ev	3.953
PM7_Global_Softness_ev	0.2529724260055654
PM7_Chemical_Potential_ev	-4.794
PM7_Electronigativity_ev	4.794
PM7_Back_Donation_Energy_ev	-0.98825
PM7_Electrophilicity_ev	2.9069612952188213
OPENEYE_Name	1-[(1~{S})-1-(4-fluorophenyl)ethyl]-2-methyl-8-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)imidazo[4,5-c]quinoline
SMILES	c1cc2c(cc1c3cc4cc[nH]c4nc3)c5c(cn2)nc(n5C(c6ccc(cc6)F)C)C
Canonical_SMILES	Fc1ccc(cc1)[C@@H](n1c(C)nc2c1c1cc(ccc1nc2)c1cnc2c(c1)cc[nH]2)C
InChI	1/C26H20FN5/c1-15(17-3-6-21(27)7-4-17)32-16(2)31-24-14-29-23-8-5-18(12-22(23)25(24)32)20-11-19-9-10-28-26(19)30-13-20/h3-15H,1-2H3,(H,28,30)/f/h28H
InChI_3D	1S/C26H20FN5/c1-15(17-3-6-21(27)7-4-17)32-16(2)31-24-14-29-23-8-5-18(12-22(23)25(24)32)20-11-19-9-10-28-26(19)30-13-20/h3-15H,1-2H3,(H,28,30)/t15-/m0/s1
AuxInfo	1/1/N:25,24,2,3,1,5,6,4,7,12,8,9,10,11,26,23,17,15,13,16,21,14,18,19,20,22,32,30,27,28,29,31/E:(3,4)(6,7)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNFHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;;;d7;s7d8;s9;s1d9;s8d10s15;s2d3;s4s14;d11;d14s19;s5d6;s13;;s23;;s17s25;s11d18;s10d22;s19d23;s12s22;s20s23s26;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s24;s24;s25;s25;s25;s26;s30;/rC:;-.4979,4.8984,0;.7951,6.0552,0;.8679,-.4978,0;-1.1681,5.6476,0;.1249,6.8044,0;-3.5613,1.1921,0;-1.7355,.9952,0;.8679,1.5134,0;-.8674,2.5089,0;3.4748,.0022,0;-4.1533,2.0068,0;-2.6035,1.5031,0;1.7358,1.0056,0;0,1.0056,0;-.8675,1.5031,0;.4803,5.106,0;1.7371,0,0;3.4726,1.0054,0;2.6012,1.5124,0;-.8601,6.6043,0;-2.6035,2.5102,0;3.817,2.5999,0;4.3198,3.4643,0;2.3924,4.4686,0;1.6472,3.8018,0;2.6038,-.4989,0;-1.7354,3.0068,0;4.224,1.6775,0;-3.5612,2.8215,0;2.814,2.4976,0;-1.5269,7.3496,0;-.4327,-.2506,0;-.6532,4.4231,0;1.2847,6.1569,0;.8677,-.9978,0;-1.6572,5.5437,0;.2823,7.279,0;-3.7158,.7166,0;-1.7355,.4952,0;.8679,2.0134,0;-.4348,2.7595,0;3.9079,-.2477,0;-4.6533,2.0067,0;3.8876,3.7157,0;4.752,3.2129,0;4.5712,3.8965,0;2.0591,4.8412,0;2.7258,4.096,0;2.7651,4.802,0;1.2745,3.4684,0;-3.7157,3.2971,0;
Duplicates	CHEMBL5189493;CHEMBL5201986
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189493.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189493.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189493.sdf