CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189966_p0_t1 (2532117)

Formula C₂₃H₂₆N₃O₃

MW 392.48

InChIKey QNJRZKBAKYZGOV-POBFHRKLNA-O

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 6

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.4

logP 4.3177

PSA 83.77

MR 122.399

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 137.49817

PM7_Total_Energy_ev -4611.70884

PM7_Electronic_Energy_ev -37662.13109

PM7_Dipole_Debye 11.63742

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.312

PM7_LUMO_Energy_ev -6.266

PM7_COSMO_Area_square_ang 431.66

PM7_COSMO_Volue_cubic_ang 489.45

PM7_Electron_Affinity_ev 6.266

PM7_Ionization_Energy_ev 11.312

PM7_Energy_Gap_ev 5.046

PM7_Global_Hardness_ev 2.523

PM7_Global_Softness_ev 0.39635354736424894

PM7_Chemical_Potential_ev -8.789

PM7_Electronigativity_ev 8.789

PM7_Back_Donation_Energy_ev -0.63075

PM7_Electrophilicity_ev 15.308466309948473

OPENEYE_Name (~{Z})-[4-(1,3-benzodioxol-5-ylmethyl)-5-oxo-imidazol-2-ylidene]-(4-hexylphenyl)ammonium

SMILES c1cc(ccc1CCCCCC)[NH+]=C2N=C(C(=O)N2)Cc3ccc4c(c3)OCO4

Canonical_SMILES CCCCCCc1ccc(cc1)/[NH]=C1/NC(=O)C(=N1)Cc1ccc2c(c1)OCO2

InChI 1/C23H25N3O3/c1-2-3-4-5-6-16-7-10-18(11-8-16)24-23-25-19(22(27)26-23)13-17-9-12-20-21(14-17)29-15-28-20/h7-12,14H,2-6,13,15H2,1H3,(H,24,26,27)/p+1/fC23H26N3O3/h24,26H/q+1

InChI_3D 1S/C23H26N3O3/c1-2-3-4-5-6-16-7-10-18(11-8-16)24-23-25-19(22(27)26-23)13-17-9-12-20-21(14-17)29-15-28-20/h7-12,14,24H,2-6,13,15H2,1H3,(H,26,27)/b24-23+

AuxInfo 1/1/N:17,20,22,23,21,19,1,2,3,4,5,6,18,7,16,8,9,10,13,11,12,14,15,26,24,25,27,28,29/E:(7,8)(10,11)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;s7d11;;s13;;;;s9s13;s8;s17;s19;s20;s21s22;d13s15;s14s15;s10w15;d14;s11s16;s12s16;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;s26;/rC:3.5485,-1.0682,0;4.7111,.2196,0;-.7711,-2.5364,0;2.8023,-.3946,0;3.965,.8932,0;-1.3597,-3.3519,0;-2.1729,-1.5119,0;4.4991,-.7577,0;-1.1777,-1.6165,0;3.0068,.5895,0;-2.359,-3.2382,0;-2.7661,-2.317,0;;-.3065,.9519,0;1.3131,.9519,0;-3.9801,-3.4041,0;8.9526,-4.7784,0;-.5889,-.8082,0;5.2413,-1.4278,0;8.2103,-4.1082,0;5.9836,-2.0979,0;7.4681,-3.4381,0;6.7258,-2.768,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;-1.2577,1.2606,0;-3.1093,-3.9098,0;-3.768,-2.4195,0;3.4446,-1.5573,0;5.1871,.3728,0;-.2739,-2.5886,0;2.3271,-.5499,0;4.071,1.3819,0;-1.1576,-3.8092,0;-2.3748,-1.0545,0;-4.1846,-3.8603,0;-4.4552,-3.2483,0;9.2876,-4.4072,0;8.6175,-5.1495,0;9.3237,-5.1134,0;-.993,-.5138,0;-.1847,-1.1027,0;5.5764,-1.0567,0;4.9063,-1.7989,0;7.8753,-4.4794,0;8.5454,-3.7371,0;6.3186,-1.7268,0;5.6485,-2.469,0;7.133,-3.8093,0;7.8031,-3.067,0;7.0609,-2.3969,0;6.3908,-3.1391,0;.4999,2.0426,0;2.3692,1.7486,0;

Duplicates CHEMBL5189966_p0_t1;CHEMBL5189966_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189966_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189966_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189966_p0_t1.sdf

Formula	C₂₃H₂₆N₃O₃
MW	392.48
InChIKey	QNJRZKBAKYZGOV-POBFHRKLNA-O
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	6
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.4
logP	4.3177
PSA	83.77
MR	122.399
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	137.49817
PM7_Total_Energy_ev	-4611.70884
PM7_Electronic_Energy_ev	-37662.13109
PM7_Dipole_Debye	11.63742
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.312
PM7_LUMO_Energy_ev	-6.266
PM7_COSMO_Area_square_ang	431.66
PM7_COSMO_Volue_cubic_ang	489.45
PM7_Electron_Affinity_ev	6.266
PM7_Ionization_Energy_ev	11.312
PM7_Energy_Gap_ev	5.046
PM7_Global_Hardness_ev	2.523
PM7_Global_Softness_ev	0.39635354736424894
PM7_Chemical_Potential_ev	-8.789
PM7_Electronigativity_ev	8.789
PM7_Back_Donation_Energy_ev	-0.63075
PM7_Electrophilicity_ev	15.308466309948473
OPENEYE_Name	(~{Z})-[4-(1,3-benzodioxol-5-ylmethyl)-5-oxo-imidazol-2-ylidene]-(4-hexylphenyl)ammonium
SMILES	c1cc(ccc1CCCCCC)[NH+]=C2N=C(C(=O)N2)Cc3ccc4c(c3)OCO4
Canonical_SMILES	CCCCCCc1ccc(cc1)/[NH]=C1/NC(=O)C(=N1)Cc1ccc2c(c1)OCO2
InChI	1/C23H25N3O3/c1-2-3-4-5-6-16-7-10-18(11-8-16)24-23-25-19(22(27)26-23)13-17-9-12-20-21(14-17)29-15-28-20/h7-12,14H,2-6,13,15H2,1H3,(H,24,26,27)/p+1/fC23H26N3O3/h24,26H/q+1
InChI_3D	1S/C23H26N3O3/c1-2-3-4-5-6-16-7-10-18(11-8-16)24-23-25-19(22(27)26-23)13-17-9-12-20-21(14-17)29-15-28-20/h7-12,14,24H,2-6,13,15H2,1H3,(H,26,27)/b24-23+
AuxInfo	1/1/N:17,20,22,23,21,19,1,2,3,4,5,6,18,7,16,8,9,10,13,11,12,14,15,26,24,25,27,28,29/E:(7,8)(10,11)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;s7d11;;s13;;;;s9s13;s8;s17;s19;s20;s21s22;d13s15;s14s15;s10w15;d14;s11s16;s12s16;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;s26;/rC:3.5485,-1.0682,0;4.7111,.2196,0;-.7711,-2.5364,0;2.8023,-.3946,0;3.965,.8932,0;-1.3597,-3.3519,0;-2.1729,-1.5119,0;4.4991,-.7577,0;-1.1777,-1.6165,0;3.0068,.5895,0;-2.359,-3.2382,0;-2.7661,-2.317,0;;-.3065,.9519,0;1.3131,.9519,0;-3.9801,-3.4041,0;8.9526,-4.7784,0;-.5889,-.8082,0;5.2413,-1.4278,0;8.2103,-4.1082,0;5.9836,-2.0979,0;7.4681,-3.4381,0;6.7258,-2.768,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;-1.2577,1.2606,0;-3.1093,-3.9098,0;-3.768,-2.4195,0;3.4446,-1.5573,0;5.1871,.3728,0;-.2739,-2.5886,0;2.3271,-.5499,0;4.071,1.3819,0;-1.1576,-3.8092,0;-2.3748,-1.0545,0;-4.1846,-3.8603,0;-4.4552,-3.2483,0;9.2876,-4.4072,0;8.6175,-5.1495,0;9.3237,-5.1134,0;-.993,-.5138,0;-.1847,-1.1027,0;5.5764,-1.0567,0;4.9063,-1.7989,0;7.8753,-4.4794,0;8.5454,-3.7371,0;6.3186,-1.7268,0;5.6485,-2.469,0;7.133,-3.8093,0;7.8031,-3.067,0;7.0609,-2.3969,0;6.3908,-3.1391,0;.4999,2.0426,0;2.3692,1.7486,0;
Duplicates	CHEMBL5189966_p0_t1;CHEMBL5189966_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189966_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189966_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189966_p0_t1.sdf