CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189966_p7_t0 (2532118)

Formula C₂₃H₂₆N₃O₃

MW 392.48

InChIKey RBWVVJQRRKWYQA-XISMZTPONA-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 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.44

logP 4.1999

PSA 79.14

MR 115.655

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 110.48588

PM7_Total_Energy_ev -4612.85446

PM7_Electronic_Energy_ev -37811.60386

PM7_Dipole_Debye 7.88069

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.703

PM7_LUMO_Energy_ev -5.062

PM7_COSMO_Area_square_ang 431.48

PM7_COSMO_Volue_cubic_ang 484.74

PM7_Electron_Affinity_ev 5.062

PM7_Ionization_Energy_ev 11.703

PM7_Energy_Gap_ev 6.641

PM7_Global_Hardness_ev 3.3205

PM7_Global_Softness_ev 0.30115946393615417

PM7_Chemical_Potential_ev -8.3825

PM7_Electronigativity_ev 8.3825

PM7_Back_Donation_Energy_ev -0.830125

PM7_Electrophilicity_ev 10.58068156151182

OPENEYE_Name (4~{Z})-4-(1,3-benzodioxol-5-ylmethylene)-2-(4-hexylanilino)-1~{H}-imidazol-3-ium-5-one

SMILES c1cc2c(cc1C=C3C(=O)NC(=[NH+]3)Nc4ccc(cc4)CCCCCC)OCO2

Canonical_SMILES CCCCCCc1ccc(cc1)Nc1[nH]/c(=Cc2ccc3c(c2)OCO3)/c(=O)[nH]1

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/h7-14H,2-6,15H2,1H3,(H2,24,25,26,27)/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/h7-14,24-25H,2-6,15H2,1H3,(H,26,27)/b19-13-

AuxInfo 1/1/N:18,20,22,23,21,19,2,3,1,4,5,6,16,7,17,9,8,10,13,11,12,14,15,26,24,25,27,28,29/E:(7,8)(10,11)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1d7;s2d3;s4d5;s6;s7d11;;s13;;s8w13;;;s9;s18;s19;s20;s21s22;s13d15;s14s15;s10s15;d14;s11s17;s12s17;s1;s2;s3;s4;s5;s6;s7;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;s26;s24;/rC:-.7745,-2.5361,0;3.5485,-1.0682,0;4.7111,.2196,0;2.8023,-.3946,0;3.965,.8932,0;-.3707,-3.4571,0;.8116,-1.8296,0;-.1833,-1.7223,0;4.4991,-.7577,0;3.0068,.5895,0;.6301,-3.5564,0;1.222,-2.7416,0;;-.3065,.9519,0;1.3131,.9519,0;-.5889,-.8082,0;2.1799,-4.0598,0;8.9526,-4.7784,0;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;1.2222,-4.3709,0;2.1798,-3.0526,0;-1.2716,-2.4824,0;3.4446,-1.5573,0;5.1871,.3728,0;2.3271,-.5499,0;4.071,1.3819,0;-.6646,-3.8617,0;1.1052,-1.4249,0;-1.086,-.7553,0;2.2839,-4.5489,0;2.6772,-4.0075,0;9.2876,-4.4072,0;8.6175,-5.1495,0;9.3237,-5.1134,0;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;1.2948,-.4048,0;

Duplicates CHEMBL5189966_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189966_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189966_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189966_p7_t0.sdf

Formula	C₂₃H₂₆N₃O₃
MW	392.48
InChIKey	RBWVVJQRRKWYQA-XISMZTPONA-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	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.44
logP	4.1999
PSA	79.14
MR	115.655
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	110.48588
PM7_Total_Energy_ev	-4612.85446
PM7_Electronic_Energy_ev	-37811.60386
PM7_Dipole_Debye	7.88069
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.703
PM7_LUMO_Energy_ev	-5.062
PM7_COSMO_Area_square_ang	431.48
PM7_COSMO_Volue_cubic_ang	484.74
PM7_Electron_Affinity_ev	5.062
PM7_Ionization_Energy_ev	11.703
PM7_Energy_Gap_ev	6.641
PM7_Global_Hardness_ev	3.3205
PM7_Global_Softness_ev	0.30115946393615417
PM7_Chemical_Potential_ev	-8.3825
PM7_Electronigativity_ev	8.3825
PM7_Back_Donation_Energy_ev	-0.830125
PM7_Electrophilicity_ev	10.58068156151182
OPENEYE_Name	(4~{Z})-4-(1,3-benzodioxol-5-ylmethylene)-2-(4-hexylanilino)-1~{H}-imidazol-3-ium-5-one
SMILES	c1cc2c(cc1C=C3C(=O)NC(=[NH+]3)Nc4ccc(cc4)CCCCCC)OCO2
Canonical_SMILES	CCCCCCc1ccc(cc1)Nc1[nH]/c(=Cc2ccc3c(c2)OCO3)/c(=O)[nH]1
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/h7-14H,2-6,15H2,1H3,(H2,24,25,26,27)/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/h7-14,24-25H,2-6,15H2,1H3,(H,26,27)/b19-13-
AuxInfo	1/1/N:18,20,22,23,21,19,2,3,1,4,5,6,16,7,17,9,8,10,13,11,12,14,15,26,24,25,27,28,29/E:(7,8)(10,11)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1d7;s2d3;s4d5;s6;s7d11;;s13;;s8w13;;;s9;s18;s19;s20;s21s22;s13d15;s14s15;s10s15;d14;s11s17;s12s17;s1;s2;s3;s4;s5;s6;s7;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;s26;s24;/rC:-.7745,-2.5361,0;3.5485,-1.0682,0;4.7111,.2196,0;2.8023,-.3946,0;3.965,.8932,0;-.3707,-3.4571,0;.8116,-1.8296,0;-.1833,-1.7223,0;4.4991,-.7577,0;3.0068,.5895,0;.6301,-3.5564,0;1.222,-2.7416,0;;-.3065,.9519,0;1.3131,.9519,0;-.5889,-.8082,0;2.1799,-4.0598,0;8.9526,-4.7784,0;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;1.2222,-4.3709,0;2.1798,-3.0526,0;-1.2716,-2.4824,0;3.4446,-1.5573,0;5.1871,.3728,0;2.3271,-.5499,0;4.071,1.3819,0;-.6646,-3.8617,0;1.1052,-1.4249,0;-1.086,-.7553,0;2.2839,-4.5489,0;2.6772,-4.0075,0;9.2876,-4.4072,0;8.6175,-5.1495,0;9.3237,-5.1134,0;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;1.2948,-.4048,0;
Duplicates	CHEMBL5189966_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189966_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189966_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189966_p7_t0.sdf