CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179597_s0 (95563)

Formula C₉H₁₈O

MW 142.24

InChIKey DWUPJMHAPOQKGJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 7

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.17

logP 2.5037

PSA 20.23

MR 46.0648

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.59612

PM7_Total_Energy_ev -1643.91326

PM7_Electronic_Energy_ev -8884.10936

PM7_Dipole_Debye 1.72587

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.445

PM7_LUMO_Energy_ev 0.64

PM7_COSMO_Area_square_ang 218.31

PM7_COSMO_Volue_cubic_ang 214.31

PM7_Electron_Affinity_ev -0.64

PM7_Ionization_Energy_ev 10.445

PM7_Energy_Gap_ev 11.085

PM7_Global_Hardness_ev 5.5425

PM7_Global_Softness_ev 0.18042399639152007

PM7_Chemical_Potential_ev -4.9025

PM7_Electronigativity_ev 4.9025

PM7_Back_Donation_Energy_ev -1.385625

PM7_Electrophilicity_ev 2.168200834460983

OPENEYE_Name (3~{S})-non-1-en-3-ol

SMILES C=CC(CCCCCC)O

Canonical_SMILES CCCCCC[C@@H](C=C)O

InChI 1/C9H18O/c1-3-5-6-7-8-9(10)4-2/h4,9-10H,2-3,5-8H2,1H3

InChI_3D 1S/C9H18O/c1-3-5-6-7-8-9(10)4-2/h4,9-10H,2-3,5-8H2,1H3/t9-/m1/s1

AuxInfo 1/0/N:3,1,4,2,5,6,7,8,9,10/rA:28cCCCCCCCCCOHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s4;s5;s6;s7;s2s8;s9;s1;s1;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;/rC:;1,0,0;4.5,6.0622,0;4,5.1962,0;3.5,4.3301,0;3,3.4641,0;2.5,2.5981,0;2,1.7321,0;1.5,.866,0;2.366,.366,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;4.067,6.3122,0;4.933,5.8122,0;4.75,6.4952,0;4.433,4.9462,0;3.567,5.4462,0;3.933,4.0801,0;3.067,4.5801,0;3.433,3.2141,0;2.567,3.7141,0;2.933,2.3481,0;2.067,2.8481,0;2.433,1.4821,0;1.567,1.9821,0;1.067,1.116,0;2.366,-.134,0;

Duplicates ChEBI179597_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179597_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179597_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179597_s0.sdf

Formula	C₉H₁₈O
MW	142.24
InChIKey	DWUPJMHAPOQKGJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	7
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.17
logP	2.5037
PSA	20.23
MR	46.0648
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.59612
PM7_Total_Energy_ev	-1643.91326
PM7_Electronic_Energy_ev	-8884.10936
PM7_Dipole_Debye	1.72587
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.445
PM7_LUMO_Energy_ev	0.64
PM7_COSMO_Area_square_ang	218.31
PM7_COSMO_Volue_cubic_ang	214.31
PM7_Electron_Affinity_ev	-0.64
PM7_Ionization_Energy_ev	10.445
PM7_Energy_Gap_ev	11.085
PM7_Global_Hardness_ev	5.5425
PM7_Global_Softness_ev	0.18042399639152007
PM7_Chemical_Potential_ev	-4.9025
PM7_Electronigativity_ev	4.9025
PM7_Back_Donation_Energy_ev	-1.385625
PM7_Electrophilicity_ev	2.168200834460983
OPENEYE_Name	(3~{S})-non-1-en-3-ol
SMILES	C=CC(CCCCCC)O
Canonical_SMILES	CCCCCC[C@@H](C=C)O
InChI	1/C9H18O/c1-3-5-6-7-8-9(10)4-2/h4,9-10H,2-3,5-8H2,1H3
InChI_3D	1S/C9H18O/c1-3-5-6-7-8-9(10)4-2/h4,9-10H,2-3,5-8H2,1H3/t9-/m1/s1
AuxInfo	1/0/N:3,1,4,2,5,6,7,8,9,10/rA:28cCCCCCCCCCOHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s4;s5;s6;s7;s2s8;s9;s1;s1;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;/rC:;1,0,0;4.5,6.0622,0;4,5.1962,0;3.5,4.3301,0;3,3.4641,0;2.5,2.5981,0;2,1.7321,0;1.5,.866,0;2.366,.366,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;4.067,6.3122,0;4.933,5.8122,0;4.75,6.4952,0;4.433,4.9462,0;3.567,5.4462,0;3.933,4.0801,0;3.067,4.5801,0;3.433,3.2141,0;2.567,3.7141,0;2.933,2.3481,0;2.067,2.8481,0;2.433,1.4821,0;1.567,1.9821,0;1.067,1.116,0;2.366,-.134,0;
Duplicates	ChEBI179597_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179597_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179597_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179597_s0.sdf