CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189984_s0 (104092)

Formula C₉H₁₂O₂

MW 152.19

InChIKey RXECVCDYORIBBT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.29

logP 0.9059

PSA 37.3

MR 44.4268

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.66517

PM7_Total_Energy_ev -1856.01519

PM7_Electronic_Energy_ev -9121.8271

PM7_Dipole_Debye 4.08841

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.25

PM7_LUMO_Energy_ev -0.591

PM7_COSMO_Area_square_ang 212.55

PM7_COSMO_Volue_cubic_ang 213.56

PM7_Electron_Affinity_ev 0.591

PM7_Ionization_Energy_ev 10.25

PM7_Energy_Gap_ev 9.659

PM7_Global_Hardness_ev 4.8295

PM7_Global_Softness_ev 0.20706077233668083

PM7_Chemical_Potential_ev -5.4205

PM7_Electronigativity_ev 5.4205

PM7_Back_Donation_Energy_ev -1.207375

PM7_Electrophilicity_ev 3.041911196811264

OPENEYE_Name (~{E},4~{S})-4-hydroxynon-2-en-8-ynal

SMILES C#CCCCC(C=CC=O)O

Canonical_SMILES O[C@H](/C=C/C=O)CCCC#C

InChI 1/C9H12O2/c1-2-3-4-6-9(11)7-5-8-10/h1,5,7-9,11H,3-4,6H2

InChI_3D 1S/C9H12O2/c1-2-3-4-6-9(11)7-5-8-10/h1,5,7-9,11H,3-4,6H2/b7-5+/t9-/m0/s1

AuxInfo 1/0/N:1,2,6,7,3,8,4,5,9,10,11/rA:23cCCCCCCCCCOOHHHHHHHHHHHH/rB:t1;;w3;s3;s2;s6;s7;s4s8;d5;s9;s1;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s11;/rC:;1,0,0;6.5,.866,0;6,0,0;7.5,.866,0;2,0,0;3,0,0;4,0,0;5,0,0;8,0,0;5,-1,0;-.5,0,0;6.25,1.299,0;6.25,-.433,0;7.75,1.299,0;2,.5,0;2,-.5,0;3,.5,0;3,-.5,0;4,.5,0;4,-.5,0;5,.5,0;5.433,-1.25,0;

Duplicates ChEBI189984_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189984_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189984_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189984_s0.sdf

Formula	C₉H₁₂O₂
MW	152.19
InChIKey	RXECVCDYORIBBT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.29
logP	0.9059
PSA	37.3
MR	44.4268
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.66517
PM7_Total_Energy_ev	-1856.01519
PM7_Electronic_Energy_ev	-9121.8271
PM7_Dipole_Debye	4.08841
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.25
PM7_LUMO_Energy_ev	-0.591
PM7_COSMO_Area_square_ang	212.55
PM7_COSMO_Volue_cubic_ang	213.56
PM7_Electron_Affinity_ev	0.591
PM7_Ionization_Energy_ev	10.25
PM7_Energy_Gap_ev	9.659
PM7_Global_Hardness_ev	4.8295
PM7_Global_Softness_ev	0.20706077233668083
PM7_Chemical_Potential_ev	-5.4205
PM7_Electronigativity_ev	5.4205
PM7_Back_Donation_Energy_ev	-1.207375
PM7_Electrophilicity_ev	3.041911196811264
OPENEYE_Name	(~{E},4~{S})-4-hydroxynon-2-en-8-ynal
SMILES	C#CCCCC(C=CC=O)O
Canonical_SMILES	O[C@H](/C=C/C=O)CCCC#C
InChI	1/C9H12O2/c1-2-3-4-6-9(11)7-5-8-10/h1,5,7-9,11H,3-4,6H2
InChI_3D	1S/C9H12O2/c1-2-3-4-6-9(11)7-5-8-10/h1,5,7-9,11H,3-4,6H2/b7-5+/t9-/m0/s1
AuxInfo	1/0/N:1,2,6,7,3,8,4,5,9,10,11/rA:23cCCCCCCCCCOOHHHHHHHHHHHH/rB:t1;;w3;s3;s2;s6;s7;s4s8;d5;s9;s1;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s11;/rC:;1,0,0;6.5,.866,0;6,0,0;7.5,.866,0;2,0,0;3,0,0;4,0,0;5,0,0;8,0,0;5,-1,0;-.5,0,0;6.25,1.299,0;6.25,-.433,0;7.75,1.299,0;2,.5,0;2,-.5,0;3,.5,0;3,-.5,0;4,.5,0;4,-.5,0;5,.5,0;5.433,-1.25,0;
Duplicates	ChEBI189984_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189984_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189984_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189984_s0.sdf