CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185179 (2526938)

Formula C₂₅H₁₉N₅O

MW 405.46

InChIKey WJSSCHPUSPPZEI-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 31

Number_Rings 6

Number_Bonds 55

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.8

logP 5.434

PSA 68.62

MR 122.917

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 123.05206

PM7_Total_Energy_ev -4551.17431

PM7_Electronic_Energy_ev -39914.05192

PM7_Dipole_Debye 8.53055

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.695

PM7_LUMO_Energy_ev -0.919

PM7_COSMO_Area_square_ang 396.39

PM7_COSMO_Volue_cubic_ang 473.94

PM7_Electron_Affinity_ev 0.919

PM7_Ionization_Energy_ev 8.695

PM7_Energy_Gap_ev 7.776

PM7_Global_Hardness_ev 3.888

PM7_Global_Softness_ev 0.257201646090535

PM7_Chemical_Potential_ev -4.807

PM7_Electronigativity_ev 4.807

PM7_Back_Donation_Energy_ev -0.972

PM7_Electrophilicity_ev 2.971611239711934

OPENEYE_Name 1-(4-methoxyphenyl)-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(n5c6ccc(cc6)OC)C

Canonical_SMILES COc1ccc(cc1)n1c(C)nc2c1c1cc(ccc1nc2)c1cnc2c(c1)cc[nH]2

InChI 1/C25H19N5O/c1-15-29-23-14-27-22-8-3-16(18-11-17-9-10-26-25(17)28-13-18)12-21(22)24(23)30(15)19-4-6-20(31-2)7-5-19/h3-14H,1-2H3,(H,26,28)/f/h26H

InChI_3D 1S/C25H19N5O/c1-15-29-23-14-27-22-8-3-16(18-11-17-9-10-26-25(17)28-13-18)12-21(22)24(23)30(15)19-4-6-20(31-2)7-5-19/h3-14H,1-2H3,(H,26,28)

AuxInfo 1/1/N:24,25,1,3,4,5,6,2,7,12,8,9,10,11,23,15,13,16,20,21,14,17,18,19,22,29,26,27,28,30,31/E:(4,5)(6,7)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;;;;d7;s7d8;s9;s1d9;s8d10s15;s2s14;d11;d14s18;s3d4;s5d6;s13;;s23;;s11d17;s10d22;s18d23;s12s22;s19s20s23;s21s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s24;s24;s25;s25;s25;s29;/rC:;.8679,-.4978,0;.6689,3.5942,0;1.962,4.751,0;-.0013,4.3433,0;1.2917,5.5002,0;-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;1.7371,0,0;3.4726,1.0054,0;2.6012,1.5124,0;1.6472,3.8018,0;.3067,5.3001,0;-2.6035,2.5102,0;3.817,2.5999,0;4.3198,3.4643,0;-1.3389,5.8406,0;2.6038,-.4989,0;-1.7354,3.0068,0;4.224,1.6775,0;-3.5612,2.8215,0;2.814,2.4976,0;-.36,6.0454,0;-.4327,-.2506,0;.8677,-.9978,0;.5136,3.1189,0;2.4515,4.8527,0;-.4904,4.2395,0;1.4492,5.9747,0;-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;-1.2365,5.3512,0;-1.4413,6.33,0;-1.8283,5.7382,0;-3.7157,3.2971,0;

Duplicates CHEMBL5185179

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185179.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185179.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185179.sdf

Formula	C₂₅H₁₉N₅O
MW	405.46
InChIKey	WJSSCHPUSPPZEI-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	31
Number_Rings	6
Number_Bonds	55
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.8
logP	5.434
PSA	68.62
MR	122.917
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	123.05206
PM7_Total_Energy_ev	-4551.17431
PM7_Electronic_Energy_ev	-39914.05192
PM7_Dipole_Debye	8.53055
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.695
PM7_LUMO_Energy_ev	-0.919
PM7_COSMO_Area_square_ang	396.39
PM7_COSMO_Volue_cubic_ang	473.94
PM7_Electron_Affinity_ev	0.919
PM7_Ionization_Energy_ev	8.695
PM7_Energy_Gap_ev	7.776
PM7_Global_Hardness_ev	3.888
PM7_Global_Softness_ev	0.257201646090535
PM7_Chemical_Potential_ev	-4.807
PM7_Electronigativity_ev	4.807
PM7_Back_Donation_Energy_ev	-0.972
PM7_Electrophilicity_ev	2.971611239711934
OPENEYE_Name	1-(4-methoxyphenyl)-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(n5c6ccc(cc6)OC)C
Canonical_SMILES	COc1ccc(cc1)n1c(C)nc2c1c1cc(ccc1nc2)c1cnc2c(c1)cc[nH]2
InChI	1/C25H19N5O/c1-15-29-23-14-27-22-8-3-16(18-11-17-9-10-26-25(17)28-13-18)12-21(22)24(23)30(15)19-4-6-20(31-2)7-5-19/h3-14H,1-2H3,(H,26,28)/f/h26H
InChI_3D	1S/C25H19N5O/c1-15-29-23-14-27-22-8-3-16(18-11-17-9-10-26-25(17)28-13-18)12-21(22)24(23)30(15)19-4-6-20(31-2)7-5-19/h3-14H,1-2H3,(H,26,28)
AuxInfo	1/1/N:24,25,1,3,4,5,6,2,7,12,8,9,10,11,23,15,13,16,20,21,14,17,18,19,22,29,26,27,28,30,31/E:(4,5)(6,7)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;;;;d7;s7d8;s9;s1d9;s8d10s15;s2s14;d11;d14s18;s3d4;s5d6;s13;;s23;;s11d17;s10d22;s18d23;s12s22;s19s20s23;s21s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s24;s24;s25;s25;s25;s29;/rC:;.8679,-.4978,0;.6689,3.5942,0;1.962,4.751,0;-.0013,4.3433,0;1.2917,5.5002,0;-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;1.7371,0,0;3.4726,1.0054,0;2.6012,1.5124,0;1.6472,3.8018,0;.3067,5.3001,0;-2.6035,2.5102,0;3.817,2.5999,0;4.3198,3.4643,0;-1.3389,5.8406,0;2.6038,-.4989,0;-1.7354,3.0068,0;4.224,1.6775,0;-3.5612,2.8215,0;2.814,2.4976,0;-.36,6.0454,0;-.4327,-.2506,0;.8677,-.9978,0;.5136,3.1189,0;2.4515,4.8527,0;-.4904,4.2395,0;1.4492,5.9747,0;-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;-1.2365,5.3512,0;-1.4413,6.33,0;-1.8283,5.7382,0;-3.7157,3.2971,0;
Duplicates	CHEMBL5185179
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185179.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185179.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185179.sdf