CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36119 (11746)

Formula C₉H₇O

MW 131.15

InChIKey DQZLFOAQOCSCBJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 17

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 18

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.32

logP 2.0191

PSA 17.07

MR 40.8635

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 186.58691

PM7_Total_Energy_ev -1486.54738

PM7_Electronic_Energy_ev -7188.53349

PM7_Dipole_Debye 1.95236

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -14.064

PM7_LUMO_Energy_ev -6.405

PM7_COSMO_Area_square_ang 161.48

PM7_COSMO_Volue_cubic_ang 159.84

PM7_Electron_Affinity_ev 6.405

PM7_Ionization_Energy_ev 14.064

PM7_Energy_Gap_ev 7.659

PM7_Global_Hardness_ev 3.8295

PM7_Global_Softness_ev 0.2611306959133046

PM7_Chemical_Potential_ev -10.2345

PM7_Electronigativity_ev 10.2345

PM7_Back_Donation_Energy_ev -0.957375

PM7_Electrophilicity_ev 13.676066098707404

OPENEYE_Name isochromenylium

SMILES c1ccc2c(c1)cc[o+]c2

Canonical_SMILES [O]1=Cc2c(C=C1)cccc2

InChI 1/C9H7O/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H/q+1

InChI_3D 1S/C9H7O/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H

AuxInfo 1/0/N:1,2,3,4,7,9,8,5,6,10/CRV:10+1/rA:17nCCCCCCCCCO+HHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;d7;d8s9;s1;s2;s3;s4;s7;s8;s9;/rC:;0,1.0057,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;2.6026,-.5032,0;2.6052,1.5109,0;3.4761,-.0036,0;3.4774,1.0034,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;.8678,2.0138,0;2.6012,-1.0032,0;2.6051,2.0109,0;3.9084,-.2548,0;

Duplicates ChEBI36119

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36119.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36119.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36119.sdf

Formula	C₉H₇O
MW	131.15
InChIKey	DQZLFOAQOCSCBJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	17
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	18
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.32
logP	2.0191
PSA	17.07
MR	40.8635
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	186.58691
PM7_Total_Energy_ev	-1486.54738
PM7_Electronic_Energy_ev	-7188.53349
PM7_Dipole_Debye	1.95236
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-14.064
PM7_LUMO_Energy_ev	-6.405
PM7_COSMO_Area_square_ang	161.48
PM7_COSMO_Volue_cubic_ang	159.84
PM7_Electron_Affinity_ev	6.405
PM7_Ionization_Energy_ev	14.064
PM7_Energy_Gap_ev	7.659
PM7_Global_Hardness_ev	3.8295
PM7_Global_Softness_ev	0.2611306959133046
PM7_Chemical_Potential_ev	-10.2345
PM7_Electronigativity_ev	10.2345
PM7_Back_Donation_Energy_ev	-0.957375
PM7_Electrophilicity_ev	13.676066098707404
OPENEYE_Name	isochromenylium
SMILES	c1ccc2c(c1)cc[o+]c2
Canonical_SMILES	[O]1=Cc2c(C=C1)cccc2
InChI	1/C9H7O/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H/q+1
InChI_3D	1S/C9H7O/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H
AuxInfo	1/0/N:1,2,3,4,7,9,8,5,6,10/CRV:10+1/rA:17nCCCCCCCCCO+HHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;d7;d8s9;s1;s2;s3;s4;s7;s8;s9;/rC:;0,1.0057,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;2.6026,-.5032,0;2.6052,1.5109,0;3.4761,-.0036,0;3.4774,1.0034,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;.8678,2.0138,0;2.6012,-1.0032,0;2.6051,2.0109,0;3.9084,-.2548,0;
Duplicates	ChEBI36119
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36119.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36119.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36119.sdf