CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192831_m2 (2535274)

Formula C₂₄H₂₆N₃O₂

MW 388.49

InChIKey SWHAHWKBWGPRJD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 8

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.44

logP 3.9051

PSA 55.84

MR 113.716

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 136.55023

PM7_Total_Energy_ev -4441.07653

PM7_Electronic_Energy_ev -40928.94362

PM7_Dipole_Debye 12.75556

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.228

PM7_LUMO_Energy_ev -4.841

PM7_COSMO_Area_square_ang 381.69

PM7_COSMO_Volue_cubic_ang 482.43

PM7_Electron_Affinity_ev 4.841

PM7_Ionization_Energy_ev 12.228

PM7_Energy_Gap_ev 7.387

PM7_Global_Hardness_ev 3.6935

PM7_Global_Softness_ev 0.27074590496818735

PM7_Chemical_Potential_ev -8.5345

PM7_Electronigativity_ev 8.5345

PM7_Back_Donation_Energy_ev -0.923375

PM7_Electrophilicity_ev 9.860253181264383

OPENEYE_Name 2-methyl-3-(7-pyridin-1-ium-1-ylheptyl)benzo[f]benzimidazole-4,9-dione

SMILES c1ccc2c(c1)C(=O)c3c(n(c(n3)C)CCCCCCC[n+]4ccccc4)C2=O

Canonical_SMILES Cc1nc2c(n1CCCCCCC[n+]1ccccc1)C(=O)c1c(C2=O)cccc1

InChI 1/C24H26N3O2/c1-18-25-21-22(24(29)20-13-7-6-12-19(20)23(21)28)27(18)17-11-4-2-3-8-14-26-15-9-5-10-16-26/h5-7,9-10,12-13,15-16H,2-4,8,11,14,17H2,1H3/q+1

InChI_3D 1S/C24H26N3O2/c1-18-25-21-22(24(29)20-13-7-6-12-19(20)23(21)28)27(18)17-11-4-2-3-8-14-26-15-9-5-10-16-26/h5-7,9-10,12-13,15-16H,2-4,8,11,14,17H2,1H3/q+1

AuxInfo 1/0/N:17,18,20,19,3,1,2,22,4,5,21,6,7,24,8,9,23,14,10,11,12,13,15,16,25,27,26,28,29/E:(9,10)(15,16)/CRV:26+1/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s3;s1;s2;s4;d5;d6;d7s10;;d12;;s10s12;s11s13;s14;;s18;s18;s19;s20;s21;s22;s12d14;s13s14s23;d8s9s24;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:;0,1.0057,0;7.528,10.8359,0;8.199,10.0944,0;6.5491,10.6311,0;.8679,-.4978,0;.8679,1.5135,0;7.8881,9.1385,0;6.2382,9.6752,0;1.7371,0,0;1.7357,1.0057,0;3.4722,-.0024,0;3.4726,1.0054,0;5.0234,.501,0;2.6037,-.4989,0;2.6012,1.5124,0;6.0234,.5007,0;5.6687,5.1203,0;5.3593,4.1693,0;5.978,6.0712,0;5.05,3.2184,0;6.2874,7.0222,0;4.7406,2.2674,0;6.5967,7.9731,0;4.4307,-.3142,0;4.4313,1.3165,0;6.9061,8.9241,0;2.6022,-1.4989,0;2.5999,2.5124,0;-.4327,-.2506,0;-.4337,1.2544,0;7.6827,11.3114,0;8.688,10.1989,0;6.2152,11.0033,0;.8677,-.9978,0;.8679,2.0135,0;8.2236,8.7678,0;5.7488,9.5729,0;6.0236,1.0007,0;6.0232,.0007,0;6.5234,.5005,0;5.1932,5.275,0;6.1442,4.9656,0;5.8348,4.0147,0;4.8839,4.324,0;5.5026,6.2259,0;6.4535,5.9166,0;5.5255,3.0637,0;4.5745,3.3731,0;5.8119,7.1769,0;6.7629,6.8675,0;5.2161,2.1128,0;4.2652,2.4221,0;6.1213,8.1278,0;7.0722,7.8185,0;

Duplicates CHEMBL5192831_m2;CHEMBL5222446

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192831_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192831_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192831_m2.sdf

Formula	C₂₄H₂₆N₃O₂
MW	388.49
InChIKey	SWHAHWKBWGPRJD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	8
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.44
logP	3.9051
PSA	55.84
MR	113.716
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	136.55023
PM7_Total_Energy_ev	-4441.07653
PM7_Electronic_Energy_ev	-40928.94362
PM7_Dipole_Debye	12.75556
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.228
PM7_LUMO_Energy_ev	-4.841
PM7_COSMO_Area_square_ang	381.69
PM7_COSMO_Volue_cubic_ang	482.43
PM7_Electron_Affinity_ev	4.841
PM7_Ionization_Energy_ev	12.228
PM7_Energy_Gap_ev	7.387
PM7_Global_Hardness_ev	3.6935
PM7_Global_Softness_ev	0.27074590496818735
PM7_Chemical_Potential_ev	-8.5345
PM7_Electronigativity_ev	8.5345
PM7_Back_Donation_Energy_ev	-0.923375
PM7_Electrophilicity_ev	9.860253181264383
OPENEYE_Name	2-methyl-3-(7-pyridin-1-ium-1-ylheptyl)benzo[f]benzimidazole-4,9-dione
SMILES	c1ccc2c(c1)C(=O)c3c(n(c(n3)C)CCCCCCC[n+]4ccccc4)C2=O
Canonical_SMILES	Cc1nc2c(n1CCCCCCC[n+]1ccccc1)C(=O)c1c(C2=O)cccc1
InChI	1/C24H26N3O2/c1-18-25-21-22(24(29)20-13-7-6-12-19(20)23(21)28)27(18)17-11-4-2-3-8-14-26-15-9-5-10-16-26/h5-7,9-10,12-13,15-16H,2-4,8,11,14,17H2,1H3/q+1
InChI_3D	1S/C24H26N3O2/c1-18-25-21-22(24(29)20-13-7-6-12-19(20)23(21)28)27(18)17-11-4-2-3-8-14-26-15-9-5-10-16-26/h5-7,9-10,12-13,15-16H,2-4,8,11,14,17H2,1H3/q+1
AuxInfo	1/0/N:17,18,20,19,3,1,2,22,4,5,21,6,7,24,8,9,23,14,10,11,12,13,15,16,25,27,26,28,29/E:(9,10)(15,16)/CRV:26+1/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s3;s1;s2;s4;d5;d6;d7s10;;d12;;s10s12;s11s13;s14;;s18;s18;s19;s20;s21;s22;s12d14;s13s14s23;d8s9s24;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:;0,1.0057,0;7.528,10.8359,0;8.199,10.0944,0;6.5491,10.6311,0;.8679,-.4978,0;.8679,1.5135,0;7.8881,9.1385,0;6.2382,9.6752,0;1.7371,0,0;1.7357,1.0057,0;3.4722,-.0024,0;3.4726,1.0054,0;5.0234,.501,0;2.6037,-.4989,0;2.6012,1.5124,0;6.0234,.5007,0;5.6687,5.1203,0;5.3593,4.1693,0;5.978,6.0712,0;5.05,3.2184,0;6.2874,7.0222,0;4.7406,2.2674,0;6.5967,7.9731,0;4.4307,-.3142,0;4.4313,1.3165,0;6.9061,8.9241,0;2.6022,-1.4989,0;2.5999,2.5124,0;-.4327,-.2506,0;-.4337,1.2544,0;7.6827,11.3114,0;8.688,10.1989,0;6.2152,11.0033,0;.8677,-.9978,0;.8679,2.0135,0;8.2236,8.7678,0;5.7488,9.5729,0;6.0236,1.0007,0;6.0232,.0007,0;6.5234,.5005,0;5.1932,5.275,0;6.1442,4.9656,0;5.8348,4.0147,0;4.8839,4.324,0;5.5026,6.2259,0;6.4535,5.9166,0;5.5255,3.0637,0;4.5745,3.3731,0;5.8119,7.1769,0;6.7629,6.8675,0;5.2161,2.1128,0;4.2652,2.4221,0;6.1213,8.1278,0;7.0722,7.8185,0;
Duplicates	CHEMBL5192831_m2;CHEMBL5222446
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192831_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192831_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192831_m2.sdf