CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179610_s0 (95570)

Formula C₉H₁₈O

MW 142.24

InChIKey JYALGRAVJMEMPU-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 5

Unbranched_Chain 3

Chiral_Centers 2

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 2.06

logP 2.2171

PSA 20.23

MR 46.0648

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.1055

PM7_Total_Energy_ev -1644.07023

PM7_Electronic_Energy_ev -9294.78089

PM7_Dipole_Debye 1.81933

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.641

PM7_LUMO_Energy_ev 1.189

PM7_COSMO_Area_square_ang 209.99

PM7_COSMO_Volue_cubic_ang 217.82

PM7_Electron_Affinity_ev -1.189

PM7_Ionization_Energy_ev 9.641

PM7_Energy_Gap_ev 10.83

PM7_Global_Hardness_ev 5.415

PM7_Global_Softness_ev 0.18467220683287167

PM7_Chemical_Potential_ev -4.226

PM7_Electronigativity_ev 4.226

PM7_Back_Donation_Energy_ev -1.35375

PM7_Electrophilicity_ev 1.649037488457987

OPENEYE_Name (~{E},2~{R},4~{R})-2,4-dimethylhept-5-en-1-ol

SMILES C(=CC(C)CC(C)CO)C

Canonical_SMILES C[C@@H](/C=C/C)C[C@H](CO)C

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

InChI_3D 1S/C9H18O/c1-4-5-8(2)6-9(3)7-10/h4-5,8-10H,6-7H2,1-3H3/b5-4+/t8-,9+/m0/s1

AuxInfo 1/0/N:3,4,5,1,2,6,7,8,9,10/rA:28cCCCCCCCCCOHHHHHHHHHHHHHHHHHH/rB:w1;s1;;;;;s2s4s6;s5s6s7;s7;s1;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s9;s10;/rC:;-.5,-.866,0;-.5,.866,0;-.866,-2.2321,0;2.2321,-1.5981,0;.866,-1.2321,0;2.5981,-.2321,0;0,-1.7321,0;1.7321,-.7321,0;3.4641,.2679,0;.5,0,0;-1,-.866,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;-1.116,-1.799,0;-.616,-2.6651,0;-1.299,-2.4821,0;2.6651,-1.3481,0;1.799,-1.8481,0;2.4821,-2.0311,0;1.116,-1.6651,0;.616,-.799,0;2.3481,.201,0;2.8481,-.6651,0;.25,-2.1651,0;1.4821,-.299,0;3.4641,.7679,0;

Duplicates ChEBI179610_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179610_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179610_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179610_s0.sdf

Formula	C₉H₁₈O
MW	142.24
InChIKey	JYALGRAVJMEMPU-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	5
Unbranched_Chain	3
Chiral_Centers	2
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	2.06
logP	2.2171
PSA	20.23
MR	46.0648
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.1055
PM7_Total_Energy_ev	-1644.07023
PM7_Electronic_Energy_ev	-9294.78089
PM7_Dipole_Debye	1.81933
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.641
PM7_LUMO_Energy_ev	1.189
PM7_COSMO_Area_square_ang	209.99
PM7_COSMO_Volue_cubic_ang	217.82
PM7_Electron_Affinity_ev	-1.189
PM7_Ionization_Energy_ev	9.641
PM7_Energy_Gap_ev	10.83
PM7_Global_Hardness_ev	5.415
PM7_Global_Softness_ev	0.18467220683287167
PM7_Chemical_Potential_ev	-4.226
PM7_Electronigativity_ev	4.226
PM7_Back_Donation_Energy_ev	-1.35375
PM7_Electrophilicity_ev	1.649037488457987
OPENEYE_Name	(~{E},2~{R},4~{R})-2,4-dimethylhept-5-en-1-ol
SMILES	C(=CC(C)CC(C)CO)C
Canonical_SMILES	C[C@@H](/C=C/C)C[C@H](CO)C
InChI	1/C9H18O/c1-4-5-8(2)6-9(3)7-10/h4-5,8-10H,6-7H2,1-3H3
InChI_3D	1S/C9H18O/c1-4-5-8(2)6-9(3)7-10/h4-5,8-10H,6-7H2,1-3H3/b5-4+/t8-,9+/m0/s1
AuxInfo	1/0/N:3,4,5,1,2,6,7,8,9,10/rA:28cCCCCCCCCCOHHHHHHHHHHHHHHHHHH/rB:w1;s1;;;;;s2s4s6;s5s6s7;s7;s1;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s9;s10;/rC:;-.5,-.866,0;-.5,.866,0;-.866,-2.2321,0;2.2321,-1.5981,0;.866,-1.2321,0;2.5981,-.2321,0;0,-1.7321,0;1.7321,-.7321,0;3.4641,.2679,0;.5,0,0;-1,-.866,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;-1.116,-1.799,0;-.616,-2.6651,0;-1.299,-2.4821,0;2.6651,-1.3481,0;1.799,-1.8481,0;2.4821,-2.0311,0;1.116,-1.6651,0;.616,-.799,0;2.3481,.201,0;2.8481,-.6651,0;.25,-2.1651,0;1.4821,-.299,0;3.4641,.7679,0;
Duplicates	ChEBI179610_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179610_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179610_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179610_s0.sdf