CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32247_m1_p0 (10165)

Formula C₁₅H₂₂N₂O₃

MW 278.35

InChIKey UDKICLZCJWQTLS-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 42

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.37

logP 2.1349

PSA 58.64

MR 79.1242

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.56531

PM7_Total_Energy_ev -3397.72507

PM7_Electronic_Energy_ev -24994.32197

PM7_Dipole_Debye 4.39468

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.892

PM7_LUMO_Energy_ev -0.347

PM7_COSMO_Area_square_ang 316.68

PM7_COSMO_Volue_cubic_ang 359.41

PM7_Electron_Affinity_ev 0.347

PM7_Ionization_Energy_ev 8.892

PM7_Energy_Gap_ev 8.545

PM7_Global_Hardness_ev 4.2725

PM7_Global_Softness_ev 0.23405500292568754

PM7_Chemical_Potential_ev -4.6195

PM7_Electronigativity_ev 4.6195

PM7_Back_Donation_Energy_ev -1.068125

PM7_Electrophilicity_ev 2.4973411644236396

OPENEYE_Name methyl 2-[[2-(diethylamino)acetyl]amino]-3-methyl-benzoate

SMILES c1cc(c(c(c1)C)NC(=O)CN(CC)CC)C(=O)OC

Canonical_SMILES CCN(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)/f/h16H

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)

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:42nCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/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;/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;.866,7.2604,0;-2.5981,7.2604,0;-3.467,1.995,0;-.866,5.2604,0;0,6.7604,0;-1.7321,6.7604,0;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;1.116,6.8274,0;.616,7.6934,0;1.299,7.5104,0;-2.3481,7.6934,0;-2.8481,6.8274,0;-3.0311,7.5104,0;-3.2183,2.4288,0;-3.9008,2.2438,0;-3.7158,1.5613,0;-.366,5.2604,0;-1.366,5.2604,0;-.25,7.1934,0;.25,6.3274,0;-1.9821,6.3274,0;-1.4821,7.1934,0;.433,4.0104,0;

Duplicates ChEBI32247_m1_p0;ChEBI135150_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32247_m1_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32247_m1_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32247_m1_p0.sdf

Formula	C₁₅H₂₂N₂O₃
MW	278.35
InChIKey	UDKICLZCJWQTLS-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	42
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.37
logP	2.1349
PSA	58.64
MR	79.1242
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.56531
PM7_Total_Energy_ev	-3397.72507
PM7_Electronic_Energy_ev	-24994.32197
PM7_Dipole_Debye	4.39468
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.892
PM7_LUMO_Energy_ev	-0.347
PM7_COSMO_Area_square_ang	316.68
PM7_COSMO_Volue_cubic_ang	359.41
PM7_Electron_Affinity_ev	0.347
PM7_Ionization_Energy_ev	8.892
PM7_Energy_Gap_ev	8.545
PM7_Global_Hardness_ev	4.2725
PM7_Global_Softness_ev	0.23405500292568754
PM7_Chemical_Potential_ev	-4.6195
PM7_Electronigativity_ev	4.6195
PM7_Back_Donation_Energy_ev	-1.068125
PM7_Electrophilicity_ev	2.4973411644236396
OPENEYE_Name	methyl 2-[[2-(diethylamino)acetyl]amino]-3-methyl-benzoate
SMILES	c1cc(c(c(c1)C)NC(=O)CN(CC)CC)C(=O)OC
Canonical_SMILES	CCN(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)/f/h16H
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)
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:42nCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/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;/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;.866,7.2604,0;-2.5981,7.2604,0;-3.467,1.995,0;-.866,5.2604,0;0,6.7604,0;-1.7321,6.7604,0;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;1.116,6.8274,0;.616,7.6934,0;1.299,7.5104,0;-2.3481,7.6934,0;-2.8481,6.8274,0;-3.0311,7.5104,0;-3.2183,2.4288,0;-3.9008,2.2438,0;-3.7158,1.5613,0;-.366,5.2604,0;-1.366,5.2604,0;-.25,7.1934,0;.25,6.3274,0;-1.9821,6.3274,0;-1.4821,7.1934,0;.433,4.0104,0;
Duplicates	ChEBI32247_m1_p0;ChEBI135150_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32247_m1_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32247_m1_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32247_m1_p0.sdf