CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196144_p0 (2538897)

Formula C₂₃H₂₄N₄O

MW 372.47

InChIKey MVXGKEVELAWDFG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

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 0

XLogP3 0

XLogP 3.85

logP 4.4701

PSA 54.18

MR 117.453

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.73393

PM7_Total_Energy_ev -4187.91282

PM7_Electronic_Energy_ev -38206.52467

PM7_Dipole_Debye 9.55235

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.522

PM7_LUMO_Energy_ev -0.672

PM7_COSMO_Area_square_ang 361.8

PM7_COSMO_Volue_cubic_ang 451.04

PM7_Electron_Affinity_ev 0.672

PM7_Ionization_Energy_ev 8.522

PM7_Energy_Gap_ev 7.85

PM7_Global_Hardness_ev 3.925

PM7_Global_Softness_ev 0.25477707006369427

PM7_Chemical_Potential_ev -4.597

PM7_Electronigativity_ev 4.597

PM7_Back_Donation_Energy_ev -0.98125

PM7_Electrophilicity_ev 2.6920266242038218

OPENEYE_Name 2-[2-methyl-1-(1-methyl-4-piperidyl)imidazo[4,5-c]quinolin-8-yl]phenol

SMILES c1ccc(c(c1)c2ccc3c(c2)c4c(cn3)nc(n4C5CCN(CC5)C)C)O

Canonical_SMILES CN1CCC(CC1)n1c(C)nc2c1c1cc(ccc1nc2)c1ccccc1O

InChI 1/C23H24N4O/c1-15-25-21-14-24-20-8-7-16(18-5-3-4-6-22(18)28)13-19(20)23(21)27(15)17-9-11-26(2)12-10-17/h3-8,13-14,17,28H,9-12H2,1-2H3

InChI_3D 1S/C23H24N4O/c1-15-25-21-14-24-20-8-7-16(18-5-3-4-6-22(18)28)13-19(20)23(21)27(15)17-9-11-26(2)12-10-17/h3-8,13-14,17,28H,9-12H2,1-2H3

AuxInfo 1/0/N:22,23,1,2,3,6,4,5,17,18,19,20,7,8,16,10,21,11,9,12,13,15,14,24,25,27,26,28/E:(9,10)(11,12)/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;;s7;s4d7;d3s10;s5s9;d8;d9s13;d6s11;;;;s17;s18;s17s18;s16;;s8d12;s13d16;s14s16s21;s19s20s23;s15;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s28;/rC:-1.7349,3.0058,0;-2.6024,2.5084,0;-.8674,2.5083,0;;.8679,-.4978,0;-2.6025,1.5032,0;.8679,1.5134,0;3.4748,.0022,0;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;-1.735,.9954,0;3.817,2.5999,0;.7639,4.2707,0;2.4979,4.3274,0;.731,5.2754,0;2.4651,5.3321,0;1.6472,3.8018,0;4.3198,3.4643,0;1.5488,6.8106,0;2.6038,-.4989,0;4.224,1.6775,0;2.814,2.4976,0;1.5815,5.8112,0;-1.7351,-.0046,0;-1.7349,3.5058,0;-3.035,2.759,0;-.4347,2.7589,0;-.4327,-.2506,0;.8677,-.9978,0;-3.0362,1.2545,0;.8679,2.0134,0;3.9079,-.2477,0;.6092,3.7952,0;.2688,4.3409,0;2.9873,4.4298,0;2.6833,3.863,0;.2419,5.1715,0;.5429,5.7386,0;2.6225,5.8066,0;2.9599,5.2604,0;1.3388,3.4082,0;3.8876,3.7157,0;4.752,3.2129,0;4.5712,3.8965,0;2.0485,6.827,0;1.049,6.7943,0;1.5324,7.3103,0;-2.1681,-.2545,0;

Duplicates CHEMBL5196144_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196144_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196144_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196144_p0.sdf

Formula	C₂₃H₂₄N₄O
MW	372.47
InChIKey	MVXGKEVELAWDFG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
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	0
XLogP3	0
XLogP	3.85
logP	4.4701
PSA	54.18
MR	117.453
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.73393
PM7_Total_Energy_ev	-4187.91282
PM7_Electronic_Energy_ev	-38206.52467
PM7_Dipole_Debye	9.55235
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.522
PM7_LUMO_Energy_ev	-0.672
PM7_COSMO_Area_square_ang	361.8
PM7_COSMO_Volue_cubic_ang	451.04
PM7_Electron_Affinity_ev	0.672
PM7_Ionization_Energy_ev	8.522
PM7_Energy_Gap_ev	7.85
PM7_Global_Hardness_ev	3.925
PM7_Global_Softness_ev	0.25477707006369427
PM7_Chemical_Potential_ev	-4.597
PM7_Electronigativity_ev	4.597
PM7_Back_Donation_Energy_ev	-0.98125
PM7_Electrophilicity_ev	2.6920266242038218
OPENEYE_Name	2-[2-methyl-1-(1-methyl-4-piperidyl)imidazo[4,5-c]quinolin-8-yl]phenol
SMILES	c1ccc(c(c1)c2ccc3c(c2)c4c(cn3)nc(n4C5CCN(CC5)C)C)O
Canonical_SMILES	CN1CCC(CC1)n1c(C)nc2c1c1cc(ccc1nc2)c1ccccc1O
InChI	1/C23H24N4O/c1-15-25-21-14-24-20-8-7-16(18-5-3-4-6-22(18)28)13-19(20)23(21)27(15)17-9-11-26(2)12-10-17/h3-8,13-14,17,28H,9-12H2,1-2H3
InChI_3D	1S/C23H24N4O/c1-15-25-21-14-24-20-8-7-16(18-5-3-4-6-22(18)28)13-19(20)23(21)27(15)17-9-11-26(2)12-10-17/h3-8,13-14,17,28H,9-12H2,1-2H3
AuxInfo	1/0/N:22,23,1,2,3,6,4,5,17,18,19,20,7,8,16,10,21,11,9,12,13,15,14,24,25,27,26,28/E:(9,10)(11,12)/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;;s7;s4d7;d3s10;s5s9;d8;d9s13;d6s11;;;;s17;s18;s17s18;s16;;s8d12;s13d16;s14s16s21;s19s20s23;s15;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s28;/rC:-1.7349,3.0058,0;-2.6024,2.5084,0;-.8674,2.5083,0;;.8679,-.4978,0;-2.6025,1.5032,0;.8679,1.5134,0;3.4748,.0022,0;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;-1.735,.9954,0;3.817,2.5999,0;.7639,4.2707,0;2.4979,4.3274,0;.731,5.2754,0;2.4651,5.3321,0;1.6472,3.8018,0;4.3198,3.4643,0;1.5488,6.8106,0;2.6038,-.4989,0;4.224,1.6775,0;2.814,2.4976,0;1.5815,5.8112,0;-1.7351,-.0046,0;-1.7349,3.5058,0;-3.035,2.759,0;-.4347,2.7589,0;-.4327,-.2506,0;.8677,-.9978,0;-3.0362,1.2545,0;.8679,2.0134,0;3.9079,-.2477,0;.6092,3.7952,0;.2688,4.3409,0;2.9873,4.4298,0;2.6833,3.863,0;.2419,5.1715,0;.5429,5.7386,0;2.6225,5.8066,0;2.9599,5.2604,0;1.3388,3.4082,0;3.8876,3.7157,0;4.752,3.2129,0;4.5712,3.8965,0;2.0485,6.827,0;1.049,6.7943,0;1.5324,7.3103,0;-2.1681,-.2545,0;
Duplicates	CHEMBL5196144_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196144_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196144_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196144_p0.sdf