CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105223_t0 (5415)

Formula C₂₃H₂₄N₃O₂

MW 374.46

InChIKey HQQVSKHPVHOSKM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.25

logP 3.7347

PSA 48.22

MR 111.602

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 172.08797

PM7_Total_Energy_ev -4289.93018

PM7_Electronic_Energy_ev -36564.1672

PM7_Dipole_Debye 7.18751

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.657

PM7_LUMO_Energy_ev -4.858

PM7_COSMO_Area_square_ang 399.71

PM7_COSMO_Volue_cubic_ang 467.08

PM7_Electron_Affinity_ev 4.858

PM7_Ionization_Energy_ev 12.657

PM7_Energy_Gap_ev 7.799

PM7_Global_Hardness_ev 3.8995

PM7_Global_Softness_ev 0.25644313373509425

PM7_Chemical_Potential_ev -8.7575

PM7_Electronigativity_ev 8.7575

PM7_Back_Donation_Energy_ev -0.974875

PM7_Electrophilicity_ev 9.833800006411078

OPENEYE_Name methyl 4-[(2,3-diethylpyridazino[1,6-a]benzimidazol-10-ium-5-yl)methyl]benzoate

SMILES c1ccc2c(c1)n(c3[n+]2nc(c(c3)CC)CC)Cc4ccc(cc4)C(=O)OC

Canonical_SMILES COC(=O)c1ccc(cc1)Cn1c2cc(CC)c(n[n+]2c2c1cccc2)CC

InChI 1/C23H24N3O2/c1-4-17-14-22-25(15-16-10-12-18(13-11-16)23(27)28-3)20-8-6-7-9-21(20)26(22)24-19(17)5-2/h6-14H,4-5,15H2,1-3H3/q+1

InChI_3D 1S/C23H24N3O2/c1-4-17-14-22-25(15-16-10-12-18(13-11-16)23(27)28-3)20-8-6-7-9-21(20)26(22)24-19(17)5-2/h6-14H,4-5,15H2,1-3H3/q+1

AuxInfo 1/0/N:18,19,20,21,23,1,2,7,8,5,6,3,4,9,22,11,12,10,15,13,14,16,17,24,25,26,27,28/E:(10,11)(12,13)/CRV:26+1/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;;s3d4;s5d6;d9;d7;d8s13;s12;s9;s10;;;;s12s18;s11;s15s19;d15;s13s16s22;s14d16s24;d17;s17s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;/rC:;-.3205,-.9605,0;-1.6141,4.6619,0;-3.3491,4.6595,0;-1.6128,3.6567,0;-3.3478,3.6543,0;-.6715,.7607,0;-1.3124,-1.1604,0;-4.2648,.7681,0;-2.4823,5.1582,0;-2.4796,3.1478,0;-4.9434,.0258,0;-1.6599,.5538,0;-1.9803,-.4068,0;-4.6369,-.9329,0;-3.2868,.5554,0;-2.4847,6.9082,0;-6.8971,.4536,0;-5.9836,-2.4115,0;-.7527,6.9106,0;-5.9203,.2397,0;-2.4782,2.1478,0;-5.3103,-1.6722,0;-3.6518,-1.1492,0;-2.4768,1.1478,0;-2.9803,-.4033,0;-3.3514,7.407,0;-1.6194,7.4094,0;.49,.0996,0;.0106,-1.3351,0;-1.1818,4.9131,0;-3.7821,4.9095,0;-1.1787,3.4086,0;-3.7812,3.405,0;-.5139,1.2352,0;-1.4713,-1.6345,0;-4.4164,1.2446,0;-7.0041,-.0348,0;-6.7901,.9421,0;-7.3855,.5606,0;-5.614,-2.7482,0;-6.3533,-2.0748,0;-6.3203,-2.7812,0;-.5033,7.3439,0;-1.0021,6.4772,0;-.3193,6.6612,0;-6.0272,-.2487,0;-5.8133,.7281,0;-1.9782,2.1485,0;-2.9782,2.1471,0;-4.9406,-2.0089,0;-5.6799,-1.3355,0;

Duplicates CHEMBL105223_t0;CHEMBL105223_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105223_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105223_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105223_t0.sdf

Formula	C₂₃H₂₄N₃O₂
MW	374.46
InChIKey	HQQVSKHPVHOSKM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.25
logP	3.7347
PSA	48.22
MR	111.602
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	172.08797
PM7_Total_Energy_ev	-4289.93018
PM7_Electronic_Energy_ev	-36564.1672
PM7_Dipole_Debye	7.18751
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.657
PM7_LUMO_Energy_ev	-4.858
PM7_COSMO_Area_square_ang	399.71
PM7_COSMO_Volue_cubic_ang	467.08
PM7_Electron_Affinity_ev	4.858
PM7_Ionization_Energy_ev	12.657
PM7_Energy_Gap_ev	7.799
PM7_Global_Hardness_ev	3.8995
PM7_Global_Softness_ev	0.25644313373509425
PM7_Chemical_Potential_ev	-8.7575
PM7_Electronigativity_ev	8.7575
PM7_Back_Donation_Energy_ev	-0.974875
PM7_Electrophilicity_ev	9.833800006411078
OPENEYE_Name	methyl 4-[(2,3-diethylpyridazino[1,6-a]benzimidazol-10-ium-5-yl)methyl]benzoate
SMILES	c1ccc2c(c1)n(c3[n+]2nc(c(c3)CC)CC)Cc4ccc(cc4)C(=O)OC
Canonical_SMILES	COC(=O)c1ccc(cc1)Cn1c2cc(CC)c(n[n+]2c2c1cccc2)CC
InChI	1/C23H24N3O2/c1-4-17-14-22-25(15-16-10-12-18(13-11-16)23(27)28-3)20-8-6-7-9-21(20)26(22)24-19(17)5-2/h6-14H,4-5,15H2,1-3H3/q+1
InChI_3D	1S/C23H24N3O2/c1-4-17-14-22-25(15-16-10-12-18(13-11-16)23(27)28-3)20-8-6-7-9-21(20)26(22)24-19(17)5-2/h6-14H,4-5,15H2,1-3H3/q+1
AuxInfo	1/0/N:18,19,20,21,23,1,2,7,8,5,6,3,4,9,22,11,12,10,15,13,14,16,17,24,25,26,27,28/E:(10,11)(12,13)/CRV:26+1/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;;s3d4;s5d6;d9;d7;d8s13;s12;s9;s10;;;;s12s18;s11;s15s19;d15;s13s16s22;s14d16s24;d17;s17s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;/rC:;-.3205,-.9605,0;-1.6141,4.6619,0;-3.3491,4.6595,0;-1.6128,3.6567,0;-3.3478,3.6543,0;-.6715,.7607,0;-1.3124,-1.1604,0;-4.2648,.7681,0;-2.4823,5.1582,0;-2.4796,3.1478,0;-4.9434,.0258,0;-1.6599,.5538,0;-1.9803,-.4068,0;-4.6369,-.9329,0;-3.2868,.5554,0;-2.4847,6.9082,0;-6.8971,.4536,0;-5.9836,-2.4115,0;-.7527,6.9106,0;-5.9203,.2397,0;-2.4782,2.1478,0;-5.3103,-1.6722,0;-3.6518,-1.1492,0;-2.4768,1.1478,0;-2.9803,-.4033,0;-3.3514,7.407,0;-1.6194,7.4094,0;.49,.0996,0;.0106,-1.3351,0;-1.1818,4.9131,0;-3.7821,4.9095,0;-1.1787,3.4086,0;-3.7812,3.405,0;-.5139,1.2352,0;-1.4713,-1.6345,0;-4.4164,1.2446,0;-7.0041,-.0348,0;-6.7901,.9421,0;-7.3855,.5606,0;-5.614,-2.7482,0;-6.3533,-2.0748,0;-6.3203,-2.7812,0;-.5033,7.3439,0;-1.0021,6.4772,0;-.3193,6.6612,0;-6.0272,-.2487,0;-5.8133,.7281,0;-1.9782,2.1485,0;-2.9782,2.1471,0;-4.9406,-2.0089,0;-5.6799,-1.3355,0;
Duplicates	CHEMBL105223_t0;CHEMBL105223_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105223_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105223_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105223_t0.sdf