CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195434 (108516)

Formula C₁₄H₁₉NO₅

MW 281.31

InChIKey IHYRJPUIYAYCHR-LUXCBXFANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 39

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.93

logP 2.8179

PSA 84.86

MR 73.4305

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -206.86348

PM7_Total_Energy_ev -3639.41971

PM7_Electronic_Energy_ev -25318.47436

PM7_Dipole_Debye 2.21753

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.114

PM7_LUMO_Energy_ev -0.085

PM7_COSMO_Area_square_ang 298.73

PM7_COSMO_Volue_cubic_ang 348.66

PM7_Electron_Affinity_ev 0.085

PM7_Ionization_Energy_ev 9.114

PM7_Energy_Gap_ev 9.029

PM7_Global_Hardness_ev 4.5145

PM7_Global_Softness_ev 0.22150847269908075

PM7_Chemical_Potential_ev -4.5995

PM7_Electronigativity_ev 4.5995

PM7_Back_Donation_Energy_ev -1.128625

PM7_Electrophilicity_ev 2.3430501993576254

OPENEYE_Name 4-[(2-isopropoxyphenoxy)carbonylamino]butanoic acid

SMILES c1ccc(c(c1)OC(=O)NCCCC(=O)O)OC(C)C

Canonical_SMILES OC(=O)CCCNC(=O)Oc1ccccc1OC(C)C

InChI 1/C14H19NO5/c1-10(2)19-11-6-3-4-7-12(11)20-14(18)15-9-5-8-13(16)17/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,15,18)(H,16,17)/f/h15-16H

InChI_3D 1S/C14H19NO5/c1-10(2)19-11-6-3-4-7-12(11)20-14(18)15-9-5-8-13(16)17/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,15,18)(H,16,17)

AuxInfo 1/1/N:9,10,2,1,12,4,3,11,13,14,6,5,7,8,15,16,18,17,20,19/E:(1,2)(16,17)/F:9,10,2,1,12,4,3,11,13,14,6,5,7,8,15,18,16,17,20,19/E:(1,2)/rA:39nCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s7;s11;s12;s9s10;s8s13;d7;d8;s7;s5s8;s6s14;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.2679,7.8706,0;2.3886,3.3732,0;-1.366,3.3944,0;-.366,5.1264,0;3.2649,6.8707,0;3.262,5.8707,0;3.259,4.8707,0;-.866,4.2604,0;3.2561,3.8707,0;4.1354,8.3681,0;1.524,3.8758,0;2.4033,8.3732,0;2.3856,2.3732,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-.933,3.1444,0;-1.799,3.6444,0;-1.616,2.9614,0;.067,4.8764,0;-.799,5.3764,0;-.116,5.5594,0;3.7649,6.8692,0;2.7649,6.8721,0;3.762,5.8692,0;2.762,5.8721,0;3.759,4.8692,0;2.759,4.8721,0;-1.299,4.5104,0;3.6883,3.6194,0;2.4048,8.8732,0;

Duplicates ChEBI195434

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195434.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195434.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195434.sdf

Formula	C₁₄H₁₉NO₅
MW	281.31
InChIKey	IHYRJPUIYAYCHR-LUXCBXFANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	39
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.93
logP	2.8179
PSA	84.86
MR	73.4305
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-206.86348
PM7_Total_Energy_ev	-3639.41971
PM7_Electronic_Energy_ev	-25318.47436
PM7_Dipole_Debye	2.21753
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.114
PM7_LUMO_Energy_ev	-0.085
PM7_COSMO_Area_square_ang	298.73
PM7_COSMO_Volue_cubic_ang	348.66
PM7_Electron_Affinity_ev	0.085
PM7_Ionization_Energy_ev	9.114
PM7_Energy_Gap_ev	9.029
PM7_Global_Hardness_ev	4.5145
PM7_Global_Softness_ev	0.22150847269908075
PM7_Chemical_Potential_ev	-4.5995
PM7_Electronigativity_ev	4.5995
PM7_Back_Donation_Energy_ev	-1.128625
PM7_Electrophilicity_ev	2.3430501993576254
OPENEYE_Name	4-[(2-isopropoxyphenoxy)carbonylamino]butanoic acid
SMILES	c1ccc(c(c1)OC(=O)NCCCC(=O)O)OC(C)C
Canonical_SMILES	OC(=O)CCCNC(=O)Oc1ccccc1OC(C)C
InChI	1/C14H19NO5/c1-10(2)19-11-6-3-4-7-12(11)20-14(18)15-9-5-8-13(16)17/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,15,18)(H,16,17)/f/h15-16H
InChI_3D	1S/C14H19NO5/c1-10(2)19-11-6-3-4-7-12(11)20-14(18)15-9-5-8-13(16)17/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,15,18)(H,16,17)
AuxInfo	1/1/N:9,10,2,1,12,4,3,11,13,14,6,5,7,8,15,16,18,17,20,19/E:(1,2)(16,17)/F:9,10,2,1,12,4,3,11,13,14,6,5,7,8,15,18,16,17,20,19/E:(1,2)/rA:39nCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s7;s11;s12;s9s10;s8s13;d7;d8;s7;s5s8;s6s14;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.2679,7.8706,0;2.3886,3.3732,0;-1.366,3.3944,0;-.366,5.1264,0;3.2649,6.8707,0;3.262,5.8707,0;3.259,4.8707,0;-.866,4.2604,0;3.2561,3.8707,0;4.1354,8.3681,0;1.524,3.8758,0;2.4033,8.3732,0;2.3856,2.3732,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-.933,3.1444,0;-1.799,3.6444,0;-1.616,2.9614,0;.067,4.8764,0;-.799,5.3764,0;-.116,5.5594,0;3.7649,6.8692,0;2.7649,6.8721,0;3.762,5.8692,0;2.762,5.8721,0;3.759,4.8692,0;2.759,4.8721,0;-1.299,4.5104,0;3.6883,3.6194,0;2.4048,8.8732,0;
Duplicates	ChEBI195434
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195434.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195434.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195434.sdf