CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189804 (103945)

Formula C₉H₁₅NO₃

MW 185.22

InChIKey VCONKYWQTOIFAO-QIQUEDJNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 8

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.07

logP 1.3245

PSA 66.4

MR 49.6765

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.23037

PM7_Total_Energy_ev -2380.86669

PM7_Electronic_Energy_ev -12752.57213

PM7_Dipole_Debye 3.22476

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.768

PM7_LUMO_Energy_ev 0.528

PM7_COSMO_Area_square_ang 239.55

PM7_COSMO_Volue_cubic_ang 242.28

PM7_Electron_Affinity_ev -0.528

PM7_Ionization_Energy_ev 9.768

PM7_Energy_Gap_ev 10.296

PM7_Global_Hardness_ev 5.148

PM7_Global_Softness_ev 0.19425019425019424

PM7_Chemical_Potential_ev -4.62

PM7_Electronigativity_ev 4.62

PM7_Back_Donation_Energy_ev -1.287

PM7_Electrophilicity_ev 2.0730769230769233

OPENEYE_Name 2-[[(~{E})-hept-5-enoyl]amino]acetic acid

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

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

InChI 1/C9H15NO3/c1-2-3-4-5-6-8(11)10-7-9(12)13/h2-3H,4-7H2,1H3,(H,10,11)(H,12,13)/f/h10,12H

InChI_3D 1S/C9H15NO3/c1-2-3-4-5-6-8(11)10-7-9(12)13/h2-3H,4-7H2,1H3,(H,10,11)(H,12,13)/b3-2+

AuxInfo 1/1/N:5,1,2,6,9,7,8,3,4,10,11,12,13/E:(12,13)/F:5,1,2,6,9,7,8,3,4,10,11,13,12/rA:28nCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s6s7;s3s8;d3;d4;s4;s1;s2;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s13;/rC:;-.5,-.866,0;1.5,-4.3301,0;3.5,-6.0622,0;-.5,.866,0;0,-1.7321,0;1,-3.4641,0;3,-5.1962,0;.5,-2.5981,0;2.5,-4.3301,0;1,-5.1962,0;3,-6.9282,0;4.5,-6.0622,0;.5,0,0;-1,-.866,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.567,-3.7141,0;1.433,-3.2141,0;2.567,-5.4462,0;3.433,-4.9462,0;.933,-2.3481,0;.067,-2.8481,0;2.75,-3.8971,0;4.75,-6.4952,0;

Duplicates ChEBI189804

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189804.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189804.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189804.sdf

Formula	C₉H₁₅NO₃
MW	185.22
InChIKey	VCONKYWQTOIFAO-QIQUEDJNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	8
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.07
logP	1.3245
PSA	66.4
MR	49.6765
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.23037
PM7_Total_Energy_ev	-2380.86669
PM7_Electronic_Energy_ev	-12752.57213
PM7_Dipole_Debye	3.22476
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.768
PM7_LUMO_Energy_ev	0.528
PM7_COSMO_Area_square_ang	239.55
PM7_COSMO_Volue_cubic_ang	242.28
PM7_Electron_Affinity_ev	-0.528
PM7_Ionization_Energy_ev	9.768
PM7_Energy_Gap_ev	10.296
PM7_Global_Hardness_ev	5.148
PM7_Global_Softness_ev	0.19425019425019424
PM7_Chemical_Potential_ev	-4.62
PM7_Electronigativity_ev	4.62
PM7_Back_Donation_Energy_ev	-1.287
PM7_Electrophilicity_ev	2.0730769230769233
OPENEYE_Name	2-[[(~{E})-hept-5-enoyl]amino]acetic acid
SMILES	C(=CCCCC(=O)NCC(=O)O)C
Canonical_SMILES	C/C=C/CCCC(=O)NCC(=O)O
InChI	1/C9H15NO3/c1-2-3-4-5-6-8(11)10-7-9(12)13/h2-3H,4-7H2,1H3,(H,10,11)(H,12,13)/f/h10,12H
InChI_3D	1S/C9H15NO3/c1-2-3-4-5-6-8(11)10-7-9(12)13/h2-3H,4-7H2,1H3,(H,10,11)(H,12,13)/b3-2+
AuxInfo	1/1/N:5,1,2,6,9,7,8,3,4,10,11,12,13/E:(12,13)/F:5,1,2,6,9,7,8,3,4,10,11,13,12/rA:28nCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s6s7;s3s8;d3;d4;s4;s1;s2;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s13;/rC:;-.5,-.866,0;1.5,-4.3301,0;3.5,-6.0622,0;-.5,.866,0;0,-1.7321,0;1,-3.4641,0;3,-5.1962,0;.5,-2.5981,0;2.5,-4.3301,0;1,-5.1962,0;3,-6.9282,0;4.5,-6.0622,0;.5,0,0;-1,-.866,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.567,-3.7141,0;1.433,-3.2141,0;2.567,-5.4462,0;3.433,-4.9462,0;.933,-2.3481,0;.067,-2.8481,0;2.75,-3.8971,0;4.75,-6.4952,0;
Duplicates	ChEBI189804
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189804.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189804.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189804.sdf