CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07762 (7243)

Formula C₁₅H₂₀N₂O₄

MW 292.33

InChIKey USKXJFHTBQWXCS-JZEDVTDONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 41

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.45

logP 2.8639

PSA 95.5

MR 81.2547

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.56389

PM7_Total_Energy_ev -3667.49533

PM7_Electronic_Energy_ev -26092.33478

PM7_Dipole_Debye 7.8074

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.012

PM7_LUMO_Energy_ev -0.846

PM7_COSMO_Area_square_ang 320.06

PM7_COSMO_Volue_cubic_ang 364.57

PM7_Electron_Affinity_ev 0.846

PM7_Ionization_Energy_ev 9.012

PM7_Energy_Gap_ev 8.166

PM7_Global_Hardness_ev 4.083

PM7_Global_Softness_ev 0.24491795248591722

PM7_Chemical_Potential_ev -4.929

PM7_Electronigativity_ev 4.929

PM7_Back_Donation_Energy_ev -1.02075

PM7_Electrophilicity_ev 2.975145848640705

OPENEYE_Name 4-acetamido-3-(2-ethylbutanoylamino)benzoic acid

SMILES c1cc(c(cc1C(=O)O)NC(=O)C(CC)CC)NC(=O)C

Canonical_SMILES CCC(C(=O)Nc1cc(ccc1NC(=O)C)C(=O)O)CC

InChI 1/C15H20N2O4/c1-4-10(5-2)14(19)17-13-8-11(15(20)21)6-7-12(13)16-9(3)18/h6-8,10H,4-5H2,1-3H3,(H,16,18)(H,17,19)(H,20,21)/f/h16-17,20H

InChI_3D 1S/C15H20N2O4/c1-4-10(5-2)14(19)17-13-8-11(15(20)21)6-7-12(13)16-9(3)18/h6-8,10H,4-5H2,1-3H3,(H,16,18)(H,17,19)(H,20,21)

AuxInfo 1/1/N:11,12,10,13,14,1,2,3,8,15,4,5,6,9,7,16,17,19,20,18,21/E:(1,2)(4,5)(20,21)/F:11,12,10,13,14,1,2,3,8,15,4,5,6,9,7,16,17,19,20,21,18/E:(1,2)(4,5)/rA:41nCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;;s8;;;s11;s12;s9s13s14;s5s8;s6s9;d7;d8;d9;s7;s1;s2;s3;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;s17;s21;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;-2.5995,1.4976,0;-.866,4.2604,0;-3.467,1.995,0;-2.866,5.2604,0;1.134,5.2604,0;-1.866,5.2604,0;.134,5.2604,0;-.866,5.2604,0;-1.735,2.0001,0;0,3.7604,0;1.7313,-1.0038,0;-2.5966,.4976,0;-1.7321,3.7604,0;2.5995,.495,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-3.2183,2.4288,0;-3.7158,1.5613,0;-3.9008,2.2438,0;-2.866,4.7604,0;-2.866,5.7604,0;-3.366,5.2604,0;1.134,5.7604,0;1.134,4.7604,0;1.634,5.2604,0;-1.866,5.7604,0;-1.866,4.7604,0;.134,4.7604,0;.134,5.7604,0;-.866,5.7604,0;-1.7365,2.5001,0;.433,4.0104,0;3.0322,.2444,0;

Duplicates DB07762

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07762.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07762.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07762.sdf

Formula	C₁₅H₂₀N₂O₄
MW	292.33
InChIKey	USKXJFHTBQWXCS-JZEDVTDONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	41
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.45
logP	2.8639
PSA	95.5
MR	81.2547
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.56389
PM7_Total_Energy_ev	-3667.49533
PM7_Electronic_Energy_ev	-26092.33478
PM7_Dipole_Debye	7.8074
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.012
PM7_LUMO_Energy_ev	-0.846
PM7_COSMO_Area_square_ang	320.06
PM7_COSMO_Volue_cubic_ang	364.57
PM7_Electron_Affinity_ev	0.846
PM7_Ionization_Energy_ev	9.012
PM7_Energy_Gap_ev	8.166
PM7_Global_Hardness_ev	4.083
PM7_Global_Softness_ev	0.24491795248591722
PM7_Chemical_Potential_ev	-4.929
PM7_Electronigativity_ev	4.929
PM7_Back_Donation_Energy_ev	-1.02075
PM7_Electrophilicity_ev	2.975145848640705
OPENEYE_Name	4-acetamido-3-(2-ethylbutanoylamino)benzoic acid
SMILES	c1cc(c(cc1C(=O)O)NC(=O)C(CC)CC)NC(=O)C
Canonical_SMILES	CCC(C(=O)Nc1cc(ccc1NC(=O)C)C(=O)O)CC
InChI	1/C15H20N2O4/c1-4-10(5-2)14(19)17-13-8-11(15(20)21)6-7-12(13)16-9(3)18/h6-8,10H,4-5H2,1-3H3,(H,16,18)(H,17,19)(H,20,21)/f/h16-17,20H
InChI_3D	1S/C15H20N2O4/c1-4-10(5-2)14(19)17-13-8-11(15(20)21)6-7-12(13)16-9(3)18/h6-8,10H,4-5H2,1-3H3,(H,16,18)(H,17,19)(H,20,21)
AuxInfo	1/1/N:11,12,10,13,14,1,2,3,8,15,4,5,6,9,7,16,17,19,20,18,21/E:(1,2)(4,5)(20,21)/F:11,12,10,13,14,1,2,3,8,15,4,5,6,9,7,16,17,19,20,21,18/E:(1,2)(4,5)/rA:41nCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;;s8;;;s11;s12;s9s13s14;s5s8;s6s9;d7;d8;d9;s7;s1;s2;s3;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;s17;s21;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;-2.5995,1.4976,0;-.866,4.2604,0;-3.467,1.995,0;-2.866,5.2604,0;1.134,5.2604,0;-1.866,5.2604,0;.134,5.2604,0;-.866,5.2604,0;-1.735,2.0001,0;0,3.7604,0;1.7313,-1.0038,0;-2.5966,.4976,0;-1.7321,3.7604,0;2.5995,.495,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-3.2183,2.4288,0;-3.7158,1.5613,0;-3.9008,2.2438,0;-2.866,4.7604,0;-2.866,5.7604,0;-3.366,5.2604,0;1.134,5.7604,0;1.134,4.7604,0;1.634,5.2604,0;-1.866,5.7604,0;-1.866,4.7604,0;.134,4.7604,0;.134,5.7604,0;-.866,5.7604,0;-1.7365,2.5001,0;.433,4.0104,0;3.0322,.2444,0;
Duplicates	DB07762
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07762.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07762.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07762.sdf