CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192630 (106191)

Formula C₁₃H₁₅NO₅

MW 265.27

InChIKey KZUHIEYBYXSCJE-VTORVXMGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 6

Unbranched_Chain 2

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 0.06

logP 1.7242

PSA 84.86

MR 67.8175

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -187.61366

PM7_Total_Energy_ev -3462.29845

PM7_Electronic_Energy_ev -21378.92512

PM7_Dipole_Debye 3.04294

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.563

PM7_LUMO_Energy_ev -0.142

PM7_COSMO_Area_square_ang 284.75

PM7_COSMO_Volue_cubic_ang 299.69

PM7_Electron_Affinity_ev 0.142

PM7_Ionization_Energy_ev 8.563

PM7_Energy_Gap_ev 8.421

PM7_Global_Hardness_ev 4.2105

PM7_Global_Softness_ev 0.2375014843842774

PM7_Chemical_Potential_ev -4.3525

PM7_Electronigativity_ev 4.3525

PM7_Back_Donation_Energy_ev -1.052625

PM7_Electrophilicity_ev 2.2496444899655623

OPENEYE_Name 4-(3,4-dihydro-2~{H}-1,5-benzodioxepin-7-ylamino)-4-oxo-butanoic acid

SMILES c1cc2c(cc1NC(=O)CCC(=O)O)OCCCO2

Canonical_SMILES O=C(Nc1ccc2c(c1)OCCCO2)CCC(=O)O

InChI 1/C13H15NO5/c15-12(4-5-13(16)17)14-9-2-3-10-11(8-9)19-7-1-6-18-10/h2-3,8H,1,4-7H2,(H,14,15)(H,16,17)/f/h14,16H

InChI_3D 1S/C13H15NO5/c15-12(4-5-13(16)17)14-9-2-3-10-11(8-9)19-7-1-6-18-10/h2-3,8H,1,4-7H2,(H,14,15)(H,16,17)

AuxInfo 1/1/N:9,1,2,12,13,10,11,3,4,5,6,7,8,14,15,16,19,17,18/E:(16,17)/F:9,1,2,12,13,10,11,3,4,5,6,7,8,14,15,19,16,17,18/rA:34nCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;s9;s9;s7;s8s12;s4s7;d7;d8;s5s10;s6s11;s8;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s19;/rC:3.9567,-.5076,0;3.0837,-1.0052,0;3.0895,1.006,0;3.9596,.4979,0;2.2192,-.5026,0;2.222,.5029,0;4.8315,1.9945,0;7.4354,3.4843,0;;.436,-.9143,0;.4384,.9159,0;5.6995,2.4911,0;6.5674,2.9877,0;4.8276,.9945,0;3.9674,2.4979,0;8.2995,2.9809,0;1.4241,-1.1362,0;1.429,1.1418,0;7.4393,4.4843,0;4.3887,-.7594,0;3.0816,-1.5052,0;3.0903,1.506,0;-.3915,-.3111,0;-.391,.3116,0;.4365,-1.4143,0;-.0516,-1.0249,0;-.0492,1.0264,0;.4381,1.4159,0;5.4512,2.9251,0;5.9478,2.0571,0;6.8157,2.5537,0;6.3191,3.4217,0;5.2596,.7428,0;7.8733,4.7326,0;

Duplicates ChEBI192630

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192630.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192630.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192630.sdf

Formula	C₁₃H₁₅NO₅
MW	265.27
InChIKey	KZUHIEYBYXSCJE-VTORVXMGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	6
Unbranched_Chain	2
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	0.06
logP	1.7242
PSA	84.86
MR	67.8175
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-187.61366
PM7_Total_Energy_ev	-3462.29845
PM7_Electronic_Energy_ev	-21378.92512
PM7_Dipole_Debye	3.04294
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.563
PM7_LUMO_Energy_ev	-0.142
PM7_COSMO_Area_square_ang	284.75
PM7_COSMO_Volue_cubic_ang	299.69
PM7_Electron_Affinity_ev	0.142
PM7_Ionization_Energy_ev	8.563
PM7_Energy_Gap_ev	8.421
PM7_Global_Hardness_ev	4.2105
PM7_Global_Softness_ev	0.2375014843842774
PM7_Chemical_Potential_ev	-4.3525
PM7_Electronigativity_ev	4.3525
PM7_Back_Donation_Energy_ev	-1.052625
PM7_Electrophilicity_ev	2.2496444899655623
OPENEYE_Name	4-(3,4-dihydro-2~{H}-1,5-benzodioxepin-7-ylamino)-4-oxo-butanoic acid
SMILES	c1cc2c(cc1NC(=O)CCC(=O)O)OCCCO2
Canonical_SMILES	O=C(Nc1ccc2c(c1)OCCCO2)CCC(=O)O
InChI	1/C13H15NO5/c15-12(4-5-13(16)17)14-9-2-3-10-11(8-9)19-7-1-6-18-10/h2-3,8H,1,4-7H2,(H,14,15)(H,16,17)/f/h14,16H
InChI_3D	1S/C13H15NO5/c15-12(4-5-13(16)17)14-9-2-3-10-11(8-9)19-7-1-6-18-10/h2-3,8H,1,4-7H2,(H,14,15)(H,16,17)
AuxInfo	1/1/N:9,1,2,12,13,10,11,3,4,5,6,7,8,14,15,16,19,17,18/E:(16,17)/F:9,1,2,12,13,10,11,3,4,5,6,7,8,14,15,19,16,17,18/rA:34nCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;s9;s9;s7;s8s12;s4s7;d7;d8;s5s10;s6s11;s8;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s19;/rC:3.9567,-.5076,0;3.0837,-1.0052,0;3.0895,1.006,0;3.9596,.4979,0;2.2192,-.5026,0;2.222,.5029,0;4.8315,1.9945,0;7.4354,3.4843,0;;.436,-.9143,0;.4384,.9159,0;5.6995,2.4911,0;6.5674,2.9877,0;4.8276,.9945,0;3.9674,2.4979,0;8.2995,2.9809,0;1.4241,-1.1362,0;1.429,1.1418,0;7.4393,4.4843,0;4.3887,-.7594,0;3.0816,-1.5052,0;3.0903,1.506,0;-.3915,-.3111,0;-.391,.3116,0;.4365,-1.4143,0;-.0516,-1.0249,0;-.0492,1.0264,0;.4381,1.4159,0;5.4512,2.9251,0;5.9478,2.0571,0;6.8157,2.5537,0;6.3191,3.4217,0;5.2596,.7428,0;7.8733,4.7326,0;
Duplicates	ChEBI192630
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192630.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192630.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192630.sdf