CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32247_m1_p7 (10166)

Formula C₁₅H₂₃N₂O₃

MW 279.36

InChIKey UDKICLZCJWQTLS-IFTPODDTNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 43

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.37

logP 0.7178

PSA 59.84

MR 80.3819

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.26016

PM7_Total_Energy_ev -3405.45699

PM7_Electronic_Energy_ev -26260.19693

PM7_Dipole_Debye 8.85257

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.018

PM7_LUMO_Energy_ev -3.918

PM7_COSMO_Area_square_ang 302.39

PM7_COSMO_Volue_cubic_ang 359.18

PM7_Electron_Affinity_ev 3.918

PM7_Ionization_Energy_ev 12.018

PM7_Energy_Gap_ev 8.1

PM7_Global_Hardness_ev 4.05

PM7_Global_Softness_ev 0.24691358024691357

PM7_Chemical_Potential_ev -7.968

PM7_Electronigativity_ev 7.968

PM7_Back_Donation_Energy_ev -1.0125

PM7_Electrophilicity_ev 7.838151111111111

OPENEYE_Name diethyl-[2-(2-methoxycarbonyl-6-methyl-anilino)-2-oxo-ethyl]ammonium

SMILES c1cc(c(c(c1)C)NC(=O)C[NH+](CC)CC)C(=O)OC

Canonical_SMILES CC[NH+](CC(=O)Nc1c(C)cccc1C(=O)OC)CC

InChI 1/C15H22N2O3/c1-5-17(6-2)10-13(18)16-14-11(3)8-7-9-12(14)15(19)20-4/h7-9H,5-6,10H2,1-4H3,(H,16,18)/p+1/fC15H23N2O3/h16-17H/q+1

InChI_3D 1S/C15H22N2O3/c1-5-17(6-2)10-13(18)16-14-11(3)8-7-9-12(14)15(19)20-4/h7-9H,5-6,10H2,1-4H3,(H,16,18)/p+1

AuxInfo 1/1/N:10,11,9,12,14,15,1,3,2,13,5,4,8,6,7,16,17,19,18,20/E:(1,2)(5,6)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;;s5;;;;s8;s10;s11;s6s8;s13s14s15;d7;d8;s7s12;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.735,2.0001,0;.866,4.2604,0;2.3856,2.3732,0;2.866,6.2604,0;-1.134,6.2604,0;-3.467,1.995,0;.866,5.2604,0;1.866,6.2604,0;-.134,6.2604,0;0,3.7604,0;.866,6.2604,0;-1.7379,3.0001,0;1.7321,3.7604,0;-2.5995,1.4976,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;2.866,5.7604,0;2.866,6.7604,0;3.366,6.2604,0;-1.134,6.7604,0;-1.134,5.7604,0;-1.634,6.2604,0;-3.2183,2.4288,0;-3.9008,2.2438,0;-3.7158,1.5613,0;1.366,5.2604,0;.366,5.2604,0;1.866,6.7604,0;1.866,5.7604,0;-.134,5.7604,0;-.134,6.7604,0;-.433,4.0104,0;.866,6.7604,0;

Duplicates ChEBI32247_m1_p7;ChEBI135150_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32247_m1_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32247_m1_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32247_m1_p7.sdf

Formula	C₁₅H₂₃N₂O₃
MW	279.36
InChIKey	UDKICLZCJWQTLS-IFTPODDTNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	43
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.37
logP	0.7178
PSA	59.84
MR	80.3819
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.26016
PM7_Total_Energy_ev	-3405.45699
PM7_Electronic_Energy_ev	-26260.19693
PM7_Dipole_Debye	8.85257
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.018
PM7_LUMO_Energy_ev	-3.918
PM7_COSMO_Area_square_ang	302.39
PM7_COSMO_Volue_cubic_ang	359.18
PM7_Electron_Affinity_ev	3.918
PM7_Ionization_Energy_ev	12.018
PM7_Energy_Gap_ev	8.1
PM7_Global_Hardness_ev	4.05
PM7_Global_Softness_ev	0.24691358024691357
PM7_Chemical_Potential_ev	-7.968
PM7_Electronigativity_ev	7.968
PM7_Back_Donation_Energy_ev	-1.0125
PM7_Electrophilicity_ev	7.838151111111111
OPENEYE_Name	diethyl-[2-(2-methoxycarbonyl-6-methyl-anilino)-2-oxo-ethyl]ammonium
SMILES	c1cc(c(c(c1)C)NC(=O)C[NH+](CC)CC)C(=O)OC
Canonical_SMILES	CC[NH+](CC(=O)Nc1c(C)cccc1C(=O)OC)CC
InChI	1/C15H22N2O3/c1-5-17(6-2)10-13(18)16-14-11(3)8-7-9-12(14)15(19)20-4/h7-9H,5-6,10H2,1-4H3,(H,16,18)/p+1/fC15H23N2O3/h16-17H/q+1
InChI_3D	1S/C15H22N2O3/c1-5-17(6-2)10-13(18)16-14-11(3)8-7-9-12(14)15(19)20-4/h7-9H,5-6,10H2,1-4H3,(H,16,18)/p+1
AuxInfo	1/1/N:10,11,9,12,14,15,1,3,2,13,5,4,8,6,7,16,17,19,18,20/E:(1,2)(5,6)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;;s5;;;;s8;s10;s11;s6s8;s13s14s15;d7;d8;s7s12;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.735,2.0001,0;.866,4.2604,0;2.3856,2.3732,0;2.866,6.2604,0;-1.134,6.2604,0;-3.467,1.995,0;.866,5.2604,0;1.866,6.2604,0;-.134,6.2604,0;0,3.7604,0;.866,6.2604,0;-1.7379,3.0001,0;1.7321,3.7604,0;-2.5995,1.4976,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;2.866,5.7604,0;2.866,6.7604,0;3.366,6.2604,0;-1.134,6.7604,0;-1.134,5.7604,0;-1.634,6.2604,0;-3.2183,2.4288,0;-3.9008,2.2438,0;-3.7158,1.5613,0;1.366,5.2604,0;.366,5.2604,0;1.866,6.7604,0;1.866,5.7604,0;-.134,5.7604,0;-.134,6.7604,0;-.433,4.0104,0;.866,6.7604,0;
Duplicates	ChEBI32247_m1_p7;ChEBI135150_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32247_m1_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32247_m1_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32247_m1_p7.sdf