CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193968 (2536528)

Formula C₂₄H₂₃N₅O

MW 397.48

InChIKey KJNGOTGGHJKMLA-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 30

Number_Rings 6

Number_Bonds 58

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.82

logP 4.8628

PSA 68.62

MR 119.356

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 81.51373

PM7_Total_Energy_ev -4483.23699

PM7_Electronic_Energy_ev -39982.56893

PM7_Dipole_Debye 6.62122

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.822

PM7_LUMO_Energy_ev -0.934

PM7_COSMO_Area_square_ang 392.35

PM7_COSMO_Volue_cubic_ang 471.49

PM7_Electron_Affinity_ev 0.934

PM7_Ionization_Energy_ev 8.822

PM7_Energy_Gap_ev 7.888

PM7_Global_Hardness_ev 3.944

PM7_Global_Softness_ev 0.2535496957403651

PM7_Chemical_Potential_ev -4.878

PM7_Electronigativity_ev 4.878

PM7_Back_Donation_Energy_ev -0.986

PM7_Electrophilicity_ev 3.0165927991886408

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

SMILES c1cc2c(cc1c3cc4cc[nH]c4nc3)c5c(cn2)nc(n5CC6CCOCC6)C

Canonical_SMILES Cc1nc2c(n1CC1CCOCC1)c1cc(ccc1nc2)c1cnc2c(c1)cc[nH]2

InChI 1/C24H23N5O/c1-15-28-22-13-26-21-3-2-17(19-10-18-4-7-25-24(18)27-12-19)11-20(21)23(22)29(15)14-16-5-8-30-9-6-16/h2-4,7,10-13,16H,5-6,8-9,14H2,1H3,(H,25,27)/f/h25H

InChI_3D 1S/C24H23N5O/c1-15-28-22-13-26-21-3-2-17(19-10-18-4-7-25-24(18)27-12-19)11-20(21)23(22)29(15)14-16-5-8-30-9-6-16/h2-4,7,10-13,16H,5-6,8-9,14H2,1H3,(H,25,27)

AuxInfo 1/1/N:23,1,2,3,18,19,8,20,21,4,5,6,7,24,17,22,11,9,12,10,13,14,15,16,28,25,26,27,29,30/E:(5,6)(8,9)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;d3;s3d4;s5;s1d5;s4d6s11;s2s10;d7;d10s14;s9;;;;s18;s19;s18s19;s17;s22;s7d13;s6d16;s14d17;s8s16;s15s17s24;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s28;/rC:;.8679,-.4978,0;-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;-2.6035,2.5102,0;3.817,2.5999,0;.0971,5.016,0;1.8312,5.0727,0;.0643,6.0206,0;1.7983,6.0773,0;.9804,4.5471,0;4.3198,3.4643,0;2.1472,3.2429,0;2.6038,-.4989,0;-1.7354,3.0068,0;4.224,1.6775,0;-3.5612,2.8215,0;2.814,2.4976,0;.9147,6.5564,0;-.4327,-.2506,0;.8677,-.9978,0;-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;-.0575,4.5405,0;-.3979,5.0862,0;2.3206,5.1751,0;2.0166,4.6083,0;-.4248,5.9168,0;-.1238,6.4839,0;1.9558,6.5519,0;2.2932,6.0057,0;.6721,4.1535,0;3.8876,3.7157,0;4.752,3.2129,0;4.5712,3.8965,0;2.5199,3.5763,0;1.7746,2.9095,0;-3.7157,3.2971,0;

Duplicates CHEMBL5193968

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193968.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193968.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193968.sdf

Formula	C₂₄H₂₃N₅O
MW	397.48
InChIKey	KJNGOTGGHJKMLA-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	30
Number_Rings	6
Number_Bonds	58
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.82
logP	4.8628
PSA	68.62
MR	119.356
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	81.51373
PM7_Total_Energy_ev	-4483.23699
PM7_Electronic_Energy_ev	-39982.56893
PM7_Dipole_Debye	6.62122
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.822
PM7_LUMO_Energy_ev	-0.934
PM7_COSMO_Area_square_ang	392.35
PM7_COSMO_Volue_cubic_ang	471.49
PM7_Electron_Affinity_ev	0.934
PM7_Ionization_Energy_ev	8.822
PM7_Energy_Gap_ev	7.888
PM7_Global_Hardness_ev	3.944
PM7_Global_Softness_ev	0.2535496957403651
PM7_Chemical_Potential_ev	-4.878
PM7_Electronigativity_ev	4.878
PM7_Back_Donation_Energy_ev	-0.986
PM7_Electrophilicity_ev	3.0165927991886408
OPENEYE_Name	2-methyl-8-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)-1-(tetrahydropyran-4-ylmethyl)imidazo[4,5-c]quinoline
SMILES	c1cc2c(cc1c3cc4cc[nH]c4nc3)c5c(cn2)nc(n5CC6CCOCC6)C
Canonical_SMILES	Cc1nc2c(n1CC1CCOCC1)c1cc(ccc1nc2)c1cnc2c(c1)cc[nH]2
InChI	1/C24H23N5O/c1-15-28-22-13-26-21-3-2-17(19-10-18-4-7-25-24(18)27-12-19)11-20(21)23(22)29(15)14-16-5-8-30-9-6-16/h2-4,7,10-13,16H,5-6,8-9,14H2,1H3,(H,25,27)/f/h25H
InChI_3D	1S/C24H23N5O/c1-15-28-22-13-26-21-3-2-17(19-10-18-4-7-25-24(18)27-12-19)11-20(21)23(22)29(15)14-16-5-8-30-9-6-16/h2-4,7,10-13,16H,5-6,8-9,14H2,1H3,(H,25,27)
AuxInfo	1/1/N:23,1,2,3,18,19,8,20,21,4,5,6,7,24,17,22,11,9,12,10,13,14,15,16,28,25,26,27,29,30/E:(5,6)(8,9)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;d3;s3d4;s5;s1d5;s4d6s11;s2s10;d7;d10s14;s9;;;;s18;s19;s18s19;s17;s22;s7d13;s6d16;s14d17;s8s16;s15s17s24;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s28;/rC:;.8679,-.4978,0;-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;-2.6035,2.5102,0;3.817,2.5999,0;.0971,5.016,0;1.8312,5.0727,0;.0643,6.0206,0;1.7983,6.0773,0;.9804,4.5471,0;4.3198,3.4643,0;2.1472,3.2429,0;2.6038,-.4989,0;-1.7354,3.0068,0;4.224,1.6775,0;-3.5612,2.8215,0;2.814,2.4976,0;.9147,6.5564,0;-.4327,-.2506,0;.8677,-.9978,0;-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;-.0575,4.5405,0;-.3979,5.0862,0;2.3206,5.1751,0;2.0166,4.6083,0;-.4248,5.9168,0;-.1238,6.4839,0;1.9558,6.5519,0;2.2932,6.0057,0;.6721,4.1535,0;3.8876,3.7157,0;4.752,3.2129,0;4.5712,3.8965,0;2.5199,3.5763,0;1.7746,2.9095,0;-3.7157,3.2971,0;
Duplicates	CHEMBL5193968
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193968.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193968.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193968.sdf