CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179606_s0 (95568)

Formula C₉H₁₈O

MW 142.24

InChIKey GUIBQTSZYLPXBH-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 6

Unbranched_Chain 3

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 2.04

logP 2.3612

PSA 20.23

MR 46.0648

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.72249

PM7_Total_Energy_ev -1644.08092

PM7_Electronic_Energy_ev -9014.76394

PM7_Dipole_Debye 1.74823

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.77

PM7_LUMO_Energy_ev 1.175

PM7_COSMO_Area_square_ang 214.18

PM7_COSMO_Volue_cubic_ang 218.1

PM7_Electron_Affinity_ev -1.175

PM7_Ionization_Energy_ev 9.77

PM7_Energy_Gap_ev 10.945

PM7_Global_Hardness_ev 5.4725

PM7_Global_Softness_ev 0.1827318410232983

PM7_Chemical_Potential_ev -4.2975

PM7_Electronigativity_ev 4.2975

PM7_Back_Donation_Energy_ev -1.368125

PM7_Electrophilicity_ev 1.6873920740063957

OPENEYE_Name (2~{R})-2,6-dimethylhept-6-en-1-ol

SMILES C=C(C)CCCC(C)CO

Canonical_SMILES OC[C@@H](CCCC(=C)C)C

InChI 1/C9H18O/c1-8(2)5-4-6-9(3)7-10/h9-10H,1,4-7H2,2-3H3

InChI_3D 1S/C9H18O/c1-8(2)5-4-6-9(3)7-10/h9-10H,1,4-7H2,2-3H3/t9-/m1/s1

AuxInfo 1/0/N:1,3,4,6,5,7,8,2,9,10/rA:28cCCCCCCCCCOHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s2;s5;s6;;s4s7s8;s8;s1;s1;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;/rC:;1,0,0;1.5,.866,0;3.866,-2.9641,0;1.5,-.866,0;2,-1.7321,0;2.5,-2.5981,0;4.2321,-1.5981,0;3.366,-2.0981,0;5.0981,-1.0981,0;-.25,-.433,0;-.25,.433,0;1.933,.616,0;1.067,1.116,0;1.75,1.299,0;4.299,-2.7141,0;3.433,-3.2141,0;4.116,-3.3971,0;1.933,-.616,0;1.067,-1.116,0;2.433,-1.4821,0;1.567,-1.9821,0;2.067,-2.8481,0;2.75,-3.0311,0;3.9821,-1.1651,0;4.4821,-2.0311,0;3.116,-1.6651,0;5.0981,-.5981,0;

Duplicates ChEBI179606_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179606_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179606_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179606_s0.sdf

Formula	C₉H₁₈O
MW	142.24
InChIKey	GUIBQTSZYLPXBH-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	6
Unbranched_Chain	3
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	2.04
logP	2.3612
PSA	20.23
MR	46.0648
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.72249
PM7_Total_Energy_ev	-1644.08092
PM7_Electronic_Energy_ev	-9014.76394
PM7_Dipole_Debye	1.74823
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.77
PM7_LUMO_Energy_ev	1.175
PM7_COSMO_Area_square_ang	214.18
PM7_COSMO_Volue_cubic_ang	218.1
PM7_Electron_Affinity_ev	-1.175
PM7_Ionization_Energy_ev	9.77
PM7_Energy_Gap_ev	10.945
PM7_Global_Hardness_ev	5.4725
PM7_Global_Softness_ev	0.1827318410232983
PM7_Chemical_Potential_ev	-4.2975
PM7_Electronigativity_ev	4.2975
PM7_Back_Donation_Energy_ev	-1.368125
PM7_Electrophilicity_ev	1.6873920740063957
OPENEYE_Name	(2~{R})-2,6-dimethylhept-6-en-1-ol
SMILES	C=C(C)CCCC(C)CO
Canonical_SMILES	OC[C@@H](CCCC(=C)C)C
InChI	1/C9H18O/c1-8(2)5-4-6-9(3)7-10/h9-10H,1,4-7H2,2-3H3
InChI_3D	1S/C9H18O/c1-8(2)5-4-6-9(3)7-10/h9-10H,1,4-7H2,2-3H3/t9-/m1/s1
AuxInfo	1/0/N:1,3,4,6,5,7,8,2,9,10/rA:28cCCCCCCCCCOHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s2;s5;s6;;s4s7s8;s8;s1;s1;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;/rC:;1,0,0;1.5,.866,0;3.866,-2.9641,0;1.5,-.866,0;2,-1.7321,0;2.5,-2.5981,0;4.2321,-1.5981,0;3.366,-2.0981,0;5.0981,-1.0981,0;-.25,-.433,0;-.25,.433,0;1.933,.616,0;1.067,1.116,0;1.75,1.299,0;4.299,-2.7141,0;3.433,-3.2141,0;4.116,-3.3971,0;1.933,-.616,0;1.067,-1.116,0;2.433,-1.4821,0;1.567,-1.9821,0;2.067,-2.8481,0;2.75,-3.0311,0;3.9821,-1.1651,0;4.4821,-2.0311,0;3.116,-1.6651,0;5.0981,-.5981,0;
Duplicates	ChEBI179606_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179606_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179606_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179606_s0.sdf