CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178620 (94729)

Formula C₉H₁₀O

MW 134.18

InChIKey BPNAUFVEGQLPFM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 3

Unbranched_Chain 10

Chiral_Centers 0

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 2.12

logP 0.9517

PSA 20.23

MR 42.3888

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 65.22388

PM7_Total_Energy_ev -1532.8635

PM7_Electronic_Energy_ev -6690.19718

PM7_Dipole_Debye 1.9405

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.164

PM7_LUMO_Energy_ev 0.004

PM7_COSMO_Area_square_ang 205.35

PM7_COSMO_Volue_cubic_ang 186.94

PM7_Electron_Affinity_ev -0.004

PM7_Ionization_Energy_ev 9.164

PM7_Energy_Gap_ev 9.168

PM7_Global_Hardness_ev 4.584

PM7_Global_Softness_ev 0.2181500872600349

PM7_Chemical_Potential_ev -4.58

PM7_Electronigativity_ev 4.58

PM7_Back_Donation_Energy_ev -1.146

PM7_Electrophilicity_ev 2.288001745200698

OPENEYE_Name (~{E})-non-7-en-3,5-diyn-1-ol

SMILES C(#CC=CC)C#CCCO

Canonical_SMILES OCCC#CC#C/C=C/C

InChI 1/C9H10O/c1-2-3-4-5-6-7-8-9-10/h2-3,10H,8-9H2,1H3

InChI_3D 1S/C9H10O/c1-2-3-4-5-6-7-8-9-10/h2-3,10H,8-9H2,1H3/b3-2+

AuxInfo 1/0/N:7,6,5,3,1,2,4,8,9,10/rA:20nCCCCCCCCCOHHHHHHHHHH/rB:s1;t1;t2;s3;w5;s6;s4;s8;s9;s5;s6;s7;s7;s7;s8;s8;s9;s9;s10;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;-2.5,.866,0;-2,1.7321,0;3,0,0;4,0,0;5,0,0;-2.25,-.433,0;-3,.866,0;-2.433,1.9821,0;-1.567,1.4821,0;-1.75,2.1651,0;3,.5,0;3,-.5,0;4,.5,0;4,-.5,0;5.25,.433,0;

Duplicates ChEBI178620

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178620.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178620.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178620.sdf

Formula	C₉H₁₀O
MW	134.18
InChIKey	BPNAUFVEGQLPFM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	3
Unbranched_Chain	10
Chiral_Centers	0
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	2.12
logP	0.9517
PSA	20.23
MR	42.3888
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	65.22388
PM7_Total_Energy_ev	-1532.8635
PM7_Electronic_Energy_ev	-6690.19718
PM7_Dipole_Debye	1.9405
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.164
PM7_LUMO_Energy_ev	0.004
PM7_COSMO_Area_square_ang	205.35
PM7_COSMO_Volue_cubic_ang	186.94
PM7_Electron_Affinity_ev	-0.004
PM7_Ionization_Energy_ev	9.164
PM7_Energy_Gap_ev	9.168
PM7_Global_Hardness_ev	4.584
PM7_Global_Softness_ev	0.2181500872600349
PM7_Chemical_Potential_ev	-4.58
PM7_Electronigativity_ev	4.58
PM7_Back_Donation_Energy_ev	-1.146
PM7_Electrophilicity_ev	2.288001745200698
OPENEYE_Name	(~{E})-non-7-en-3,5-diyn-1-ol
SMILES	C(#CC=CC)C#CCCO
Canonical_SMILES	OCCC#CC#C/C=C/C
InChI	1/C9H10O/c1-2-3-4-5-6-7-8-9-10/h2-3,10H,8-9H2,1H3
InChI_3D	1S/C9H10O/c1-2-3-4-5-6-7-8-9-10/h2-3,10H,8-9H2,1H3/b3-2+
AuxInfo	1/0/N:7,6,5,3,1,2,4,8,9,10/rA:20nCCCCCCCCCOHHHHHHHHHH/rB:s1;t1;t2;s3;w5;s6;s4;s8;s9;s5;s6;s7;s7;s7;s8;s8;s9;s9;s10;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;-2.5,.866,0;-2,1.7321,0;3,0,0;4,0,0;5,0,0;-2.25,-.433,0;-3,.866,0;-2.433,1.9821,0;-1.567,1.4821,0;-1.75,2.1651,0;3,.5,0;3,-.5,0;4,.5,0;4,-.5,0;5.25,.433,0;
Duplicates	ChEBI178620
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178620.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178620.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178620.sdf