CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179607_s0 (95569)

Formula C₉H₁₈O

MW 142.24

InChIKey QDFDXJMZVKJYKY-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 7

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 2.28

logP 2.5037

PSA 20.23

MR 46.0648

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.16162

PM7_Total_Energy_ev -1644.22897

PM7_Electronic_Energy_ev -9024.10107

PM7_Dipole_Debye 1.90066

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.546

PM7_LUMO_Energy_ev 1.277

PM7_COSMO_Area_square_ang 217.82

PM7_COSMO_Volue_cubic_ang 218.34

PM7_Electron_Affinity_ev -1.277

PM7_Ionization_Energy_ev 9.546

PM7_Energy_Gap_ev 10.823

PM7_Global_Hardness_ev 5.4115

PM7_Global_Softness_ev 0.18479164741753673

PM7_Chemical_Potential_ev -4.1345

PM7_Electronigativity_ev 4.1345

PM7_Back_Donation_Energy_ev -1.352875

PM7_Electrophilicity_ev 1.579422549200776

OPENEYE_Name (~{E},2~{R})-non-6-en-2-ol

SMILES C(=CCCCC(C)O)CC

Canonical_SMILES CC/C=C/CCC[C@H](O)C

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

InChI_3D 1S/C9H18O/c1-3-4-5-6-7-8-9(2)10/h4-5,9-10H,3,6-8H2,1-2H3/b5-4+/t9-/m1/s1

AuxInfo 1/0/N:3,4,5,1,2,6,7,8,9,10/rA:28cCCCCCCCCCOHHHHHHHHHHHHHHHHHH/rB:w1;;;s1s3;s2;s6;s7;s4s8;s9;s1;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;/rC:;-.5,-.866,0;-1,1.7321,0;2,-5.1962,0;-.5,.866,0;0,-1.7321,0;.5,-2.5981,0;1,-3.4641,0;1.5,-4.3301,0;.634,-4.8301,0;.5,0,0;-1,-.866,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;.933,-2.3481,0;.067,-2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;1.933,-4.0801,0;.634,-5.3301,0;

Duplicates ChEBI179607_s0;ChEBI179608;ChEBI179609

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179607_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179607_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179607_s0.sdf

Formula	C₉H₁₈O
MW	142.24
InChIKey	QDFDXJMZVKJYKY-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	7
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	2.28
logP	2.5037
PSA	20.23
MR	46.0648
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.16162
PM7_Total_Energy_ev	-1644.22897
PM7_Electronic_Energy_ev	-9024.10107
PM7_Dipole_Debye	1.90066
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.546
PM7_LUMO_Energy_ev	1.277
PM7_COSMO_Area_square_ang	217.82
PM7_COSMO_Volue_cubic_ang	218.34
PM7_Electron_Affinity_ev	-1.277
PM7_Ionization_Energy_ev	9.546
PM7_Energy_Gap_ev	10.823
PM7_Global_Hardness_ev	5.4115
PM7_Global_Softness_ev	0.18479164741753673
PM7_Chemical_Potential_ev	-4.1345
PM7_Electronigativity_ev	4.1345
PM7_Back_Donation_Energy_ev	-1.352875
PM7_Electrophilicity_ev	1.579422549200776
OPENEYE_Name	(~{E},2~{R})-non-6-en-2-ol
SMILES	C(=CCCCC(C)O)CC
Canonical_SMILES	CC/C=C/CCC[C@H](O)C
InChI	1/C9H18O/c1-3-4-5-6-7-8-9(2)10/h4-5,9-10H,3,6-8H2,1-2H3
InChI_3D	1S/C9H18O/c1-3-4-5-6-7-8-9(2)10/h4-5,9-10H,3,6-8H2,1-2H3/b5-4+/t9-/m1/s1
AuxInfo	1/0/N:3,4,5,1,2,6,7,8,9,10/rA:28cCCCCCCCCCOHHHHHHHHHHHHHHHHHH/rB:w1;;;s1s3;s2;s6;s7;s4s8;s9;s1;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;/rC:;-.5,-.866,0;-1,1.7321,0;2,-5.1962,0;-.5,.866,0;0,-1.7321,0;.5,-2.5981,0;1,-3.4641,0;1.5,-4.3301,0;.634,-4.8301,0;.5,0,0;-1,-.866,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;.933,-2.3481,0;.067,-2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;1.933,-4.0801,0;.634,-5.3301,0;
Duplicates	ChEBI179607_s0;ChEBI179608;ChEBI179609
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179607_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179607_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179607_s0.sdf