CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193299_t0 (106660)

Formula C₁₀H₁₇NO₄

MW 215.25

InChIKey CBHCVKRVHMZFEL-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 11

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 -0.07

logP 1.6003

PSA 86.63

MR 56.0553

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -186.28188

PM7_Total_Energy_ev -2826.16503

PM7_Electronic_Energy_ev -15581.59838

PM7_Dipole_Debye 3.07913

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.641

PM7_LUMO_Energy_ev 0.477

PM7_COSMO_Area_square_ang 271.78

PM7_COSMO_Volue_cubic_ang 277.26

PM7_Electron_Affinity_ev -0.477

PM7_Ionization_Energy_ev 9.641

PM7_Energy_Gap_ev 10.118

PM7_Global_Hardness_ev 5.059

PM7_Global_Softness_ev 0.19766752322593398

PM7_Chemical_Potential_ev -4.582

PM7_Electronigativity_ev 4.582

PM7_Back_Donation_Energy_ev -1.26475

PM7_Electrophilicity_ev 2.0749875469460366

OPENEYE_Name 2-(7-hydroxyoct-7-enoylamino)acetic acid

SMILES C=C(CCCCCC(=O)NCC(=O)O)O

Canonical_SMILES O=C(NCC(=O)O)CCCCCC(=C)O

InChI 1/C10H17NO4/c1-8(12)5-3-2-4-6-9(13)11-7-10(14)15/h12H,1-7H2,(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/h12H,1-7H2,(H,11,13)(H,14,15)

AuxInfo 1/1/N:1,10,8,9,5,6,7,2,3,4,11,14,12,13,15/E:(14,15)/F:1,10,8,9,5,6,7,2,3,4,11,14,12,15,13/rA:32nCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:d1;;;s2;s3;s4;s5;s6;s8s9;s3s7;d3;d4;s2;s4;s1;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s14;s15;/rC:;1,0,0;4,5.1962,0;4.5,7.7942,0;1.5,.866,0;3.5,4.3301,0;4,6.9282,0;2,1.7321,0;3,3.4641,0;2.5,2.5981,0;3.5,6.0622,0;5,5.1962,0;5.5,7.7942,0;1.5,-.866,0;4,8.6603,0;-.25,-.433,0;-.25,.433,0;1.067,1.116,0;1.933,.616,0;3.933,4.0801,0;3.067,4.5801,0;4.433,6.6782,0;3.567,7.1782,0;1.567,1.9821,0;2.433,1.4821,0;3.433,3.2141,0;2.567,3.7141,0;2.067,2.8481,0;2.933,2.3481,0;3,6.0622,0;1.25,-1.299,0;4.25,9.0933,0;

Duplicates ChEBI193299_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193299_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193299_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193299_t0.sdf

Formula	C₁₀H₁₇NO₄
MW	215.25
InChIKey	CBHCVKRVHMZFEL-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	11
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	-0.07
logP	1.6003
PSA	86.63
MR	56.0553
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-186.28188
PM7_Total_Energy_ev	-2826.16503
PM7_Electronic_Energy_ev	-15581.59838
PM7_Dipole_Debye	3.07913
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.641
PM7_LUMO_Energy_ev	0.477
PM7_COSMO_Area_square_ang	271.78
PM7_COSMO_Volue_cubic_ang	277.26
PM7_Electron_Affinity_ev	-0.477
PM7_Ionization_Energy_ev	9.641
PM7_Energy_Gap_ev	10.118
PM7_Global_Hardness_ev	5.059
PM7_Global_Softness_ev	0.19766752322593398
PM7_Chemical_Potential_ev	-4.582
PM7_Electronigativity_ev	4.582
PM7_Back_Donation_Energy_ev	-1.26475
PM7_Electrophilicity_ev	2.0749875469460366
OPENEYE_Name	2-(7-hydroxyoct-7-enoylamino)acetic acid
SMILES	C=C(CCCCCC(=O)NCC(=O)O)O
Canonical_SMILES	O=C(NCC(=O)O)CCCCCC(=C)O
InChI	1/C10H17NO4/c1-8(12)5-3-2-4-6-9(13)11-7-10(14)15/h12H,1-7H2,(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/h12H,1-7H2,(H,11,13)(H,14,15)
AuxInfo	1/1/N:1,10,8,9,5,6,7,2,3,4,11,14,12,13,15/E:(14,15)/F:1,10,8,9,5,6,7,2,3,4,11,14,12,15,13/rA:32nCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:d1;;;s2;s3;s4;s5;s6;s8s9;s3s7;d3;d4;s2;s4;s1;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s14;s15;/rC:;1,0,0;4,5.1962,0;4.5,7.7942,0;1.5,.866,0;3.5,4.3301,0;4,6.9282,0;2,1.7321,0;3,3.4641,0;2.5,2.5981,0;3.5,6.0622,0;5,5.1962,0;5.5,7.7942,0;1.5,-.866,0;4,8.6603,0;-.25,-.433,0;-.25,.433,0;1.067,1.116,0;1.933,.616,0;3.933,4.0801,0;3.067,4.5801,0;4.433,6.6782,0;3.567,7.1782,0;1.567,1.9821,0;2.433,1.4821,0;3.433,3.2141,0;2.567,3.7141,0;2.067,2.8481,0;2.933,2.3481,0;3,6.0622,0;1.25,-1.299,0;4.25,9.0933,0;
Duplicates	ChEBI193299_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193299_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193299_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193299_t0.sdf