CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193797_t0 (107116)

Formula C₁₀H₁₇NO₄

MW 215.25

InChIKey WUBDMERLTDSFLW-YWZGMMCPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.42

logP 1.6003

PSA 86.63

MR 56.0553

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -187.74276

PM7_Total_Energy_ev -2826.21169

PM7_Electronic_Energy_ev -15972.11396

PM7_Dipole_Debye 3.05635

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.022

PM7_LUMO_Energy_ev 0.563

PM7_COSMO_Area_square_ang 267.09

PM7_COSMO_Volue_cubic_ang 275.88

PM7_Electron_Affinity_ev -0.563

PM7_Ionization_Energy_ev 9.022

PM7_Energy_Gap_ev 9.585

PM7_Global_Hardness_ev 4.7925

PM7_Global_Softness_ev 0.20865936358894105

PM7_Chemical_Potential_ev -4.2295

PM7_Electronigativity_ev 4.2295

PM7_Back_Donation_Energy_ev -1.198125

PM7_Electrophilicity_ev 1.8663192749087116

OPENEYE_Name 2-[[(~{Z})-7-hydroxyoct-6-enoyl]amino]acetic acid

SMILES C(=C(C)O)CCCCC(=O)NCC(=O)O

Canonical_SMILES O=C(NCC(=O)O)CCCC/C=C(O)/C

InChI 1/C10H17NO4/c1-8(12)5-3-2-4-6-9(13)11-7-10(14)15/h5,12H,2-4,6-7H2,1H3,(H,11,13)(H,14,15)/f/h11,14H

InChI_3D 1S/C10H17NO4/c1-8(12)5-3-2-4-6-9(13)11-7-10(14)15/h5,12H,2-4,6-7H2,1H3,(H,11,13)(H,14,15)/b8-5-

AuxInfo 1/1/N:5,9,6,10,1,7,8,2,3,4,11,14,12,13,15/E:(14,15)/F:5,9,6,10,1,7,8,2,3,4,11,14,12,15,13/rA:32nCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:w1;;;s2;s1;s3;s4;s6;s7s9;s3s8;d3;d4;s2;s4;s1;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s14;s15;/rC:;-.5,-.866,0;-2.5,4.3301,0;-4.5,6.0622,0;-1.5,-.866,0;-.5,.866,0;-2,3.4641,0;-4,5.1962,0;-1,1.7321,0;-1.5,2.5981,0;-3.5,4.3301,0;-2,5.1962,0;-4,6.9282,0;0,-1.7321,0;-5.5,6.0622,0;.5,0,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;-.933,.616,0;-.067,1.116,0;-1.567,3.7141,0;-2.433,3.2141,0;-3.567,5.4462,0;-4.433,4.9462,0;-1.433,1.4821,0;-.567,1.9821,0;-1.067,2.8481,0;-1.933,2.3481,0;-3.75,3.8971,0;-.25,-2.1651,0;-5.75,6.4952,0;

Duplicates ChEBI193797_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193797_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193797_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193797_t0.sdf

Formula	C₁₀H₁₇NO₄
MW	215.25
InChIKey	WUBDMERLTDSFLW-YWZGMMCPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.42
logP	1.6003
PSA	86.63
MR	56.0553
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-187.74276
PM7_Total_Energy_ev	-2826.21169
PM7_Electronic_Energy_ev	-15972.11396
PM7_Dipole_Debye	3.05635
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.022
PM7_LUMO_Energy_ev	0.563
PM7_COSMO_Area_square_ang	267.09
PM7_COSMO_Volue_cubic_ang	275.88
PM7_Electron_Affinity_ev	-0.563
PM7_Ionization_Energy_ev	9.022
PM7_Energy_Gap_ev	9.585
PM7_Global_Hardness_ev	4.7925
PM7_Global_Softness_ev	0.20865936358894105
PM7_Chemical_Potential_ev	-4.2295
PM7_Electronigativity_ev	4.2295
PM7_Back_Donation_Energy_ev	-1.198125
PM7_Electrophilicity_ev	1.8663192749087116
OPENEYE_Name	2-[[(~{Z})-7-hydroxyoct-6-enoyl]amino]acetic acid
SMILES	C(=C(C)O)CCCCC(=O)NCC(=O)O
Canonical_SMILES	O=C(NCC(=O)O)CCCC/C=C(O)/C
InChI	1/C10H17NO4/c1-8(12)5-3-2-4-6-9(13)11-7-10(14)15/h5,12H,2-4,6-7H2,1H3,(H,11,13)(H,14,15)/f/h11,14H
InChI_3D	1S/C10H17NO4/c1-8(12)5-3-2-4-6-9(13)11-7-10(14)15/h5,12H,2-4,6-7H2,1H3,(H,11,13)(H,14,15)/b8-5-
AuxInfo	1/1/N:5,9,6,10,1,7,8,2,3,4,11,14,12,13,15/E:(14,15)/F:5,9,6,10,1,7,8,2,3,4,11,14,12,15,13/rA:32nCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:w1;;;s2;s1;s3;s4;s6;s7s9;s3s8;d3;d4;s2;s4;s1;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s14;s15;/rC:;-.5,-.866,0;-2.5,4.3301,0;-4.5,6.0622,0;-1.5,-.866,0;-.5,.866,0;-2,3.4641,0;-4,5.1962,0;-1,1.7321,0;-1.5,2.5981,0;-3.5,4.3301,0;-2,5.1962,0;-4,6.9282,0;0,-1.7321,0;-5.5,6.0622,0;.5,0,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;-.933,.616,0;-.067,1.116,0;-1.567,3.7141,0;-2.433,3.2141,0;-3.567,5.4462,0;-4.433,4.9462,0;-1.433,1.4821,0;-.567,1.9821,0;-1.067,2.8481,0;-1.933,2.3481,0;-3.75,3.8971,0;-.25,-2.1651,0;-5.75,6.4952,0;
Duplicates	ChEBI193797_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193797_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193797_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193797_t0.sdf