CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196144_p7 (2538898)

Formula C₂₃H₂₅N₄O

MW 373.48

InChIKey MVXGKEVELAWDFG-RLYHIGDONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.85

logP 4.6843

PSA 55.38

MR 118.416

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 191.36921

PM7_Total_Energy_ev -4195.26224

PM7_Electronic_Energy_ev -38794.0926

PM7_Dipole_Debye 16.84834

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.334

PM7_LUMO_Energy_ev -3.641

PM7_COSMO_Area_square_ang 362.32

PM7_COSMO_Volue_cubic_ang 454.95

PM7_Electron_Affinity_ev 3.641

PM7_Ionization_Energy_ev 11.334

PM7_Energy_Gap_ev 7.693

PM7_Global_Hardness_ev 3.8465

PM7_Global_Softness_ev 0.2599766021058105

PM7_Chemical_Potential_ev -7.4875

PM7_Electronigativity_ev 7.4875

PM7_Back_Donation_Energy_ev -0.961625

PM7_Electrophilicity_ev 7.28748943845054

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

SMILES c1ccc(c(c1)c2ccc3c(c2)c4c(cn3)nc(n4C5CC[NH+](CC5)C)C)O

Canonical_SMILES C[N@@H+]1CC[C@H](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/p+1/fC23H25N4O/h26H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/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;1.2639,3.7118,0;2.998,3.7685,0;1.2311,4.7164,0;2.9652,4.7731,0;2.1472,3.2429,0;4.6969,4.1126,0;.9109,6.553,0;2.6038,-.4989,0;4.224,1.6775,0;2.814,2.4976,0;2.0815,5.2522,0;-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;1.1093,3.2363,0;.7689,3.782,0;3.4874,3.8709,0;3.1834,3.3041,0;.742,4.6126,0;1.043,5.1797,0;3.1226,5.2477,0;3.46,4.7015,0;1.8389,2.8492,0;4.2646,4.364,0;5.1291,3.8612,0;4.9482,4.5448,0;.5392,6.2185,0;1.2825,6.8875,0;.5764,6.9246,0;-2.1681,-.2545,0;2.391,5.6449,0;

Duplicates CHEMBL5196144_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196144_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196144_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196144_p7.sdf

Formula	C₂₃H₂₅N₄O
MW	373.48
InChIKey	MVXGKEVELAWDFG-RLYHIGDONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.85
logP	4.6843
PSA	55.38
MR	118.416
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	191.36921
PM7_Total_Energy_ev	-4195.26224
PM7_Electronic_Energy_ev	-38794.0926
PM7_Dipole_Debye	16.84834
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.334
PM7_LUMO_Energy_ev	-3.641
PM7_COSMO_Area_square_ang	362.32
PM7_COSMO_Volue_cubic_ang	454.95
PM7_Electron_Affinity_ev	3.641
PM7_Ionization_Energy_ev	11.334
PM7_Energy_Gap_ev	7.693
PM7_Global_Hardness_ev	3.8465
PM7_Global_Softness_ev	0.2599766021058105
PM7_Chemical_Potential_ev	-7.4875
PM7_Electronigativity_ev	7.4875
PM7_Back_Donation_Energy_ev	-0.961625
PM7_Electrophilicity_ev	7.28748943845054
OPENEYE_Name	2-[2-methyl-1-(1-methylpiperidin-1-ium-4-yl)imidazo[4,5-c]quinolin-8-yl]phenol
SMILES	c1ccc(c(c1)c2ccc3c(c2)c4c(cn3)nc(n4C5CC[NH+](CC5)C)C)O
Canonical_SMILES	C[N@@H+]1CC[C@H](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/p+1/fC23H25N4O/h26H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/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;1.2639,3.7118,0;2.998,3.7685,0;1.2311,4.7164,0;2.9652,4.7731,0;2.1472,3.2429,0;4.6969,4.1126,0;.9109,6.553,0;2.6038,-.4989,0;4.224,1.6775,0;2.814,2.4976,0;2.0815,5.2522,0;-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;1.1093,3.2363,0;.7689,3.782,0;3.4874,3.8709,0;3.1834,3.3041,0;.742,4.6126,0;1.043,5.1797,0;3.1226,5.2477,0;3.46,4.7015,0;1.8389,2.8492,0;4.2646,4.364,0;5.1291,3.8612,0;4.9482,4.5448,0;.5392,6.2185,0;1.2825,6.8875,0;.5764,6.9246,0;-2.1681,-.2545,0;2.391,5.6449,0;
Duplicates	CHEMBL5196144_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196144_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196144_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196144_p7.sdf