CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179658_s0 (95619)

Formula C₉H₁₀O₂

MW 150.18

InChIKey MGSHXMOLUWTMGP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.05

logP 1.5025

PSA 29.46

MR 41.7548

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.89737

PM7_Total_Energy_ev -1830.796

PM7_Electronic_Energy_ev -9607.29677

PM7_Dipole_Debye 2.50265

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.018

PM7_LUMO_Energy_ev 0.088

PM7_COSMO_Area_square_ang 176.37

PM7_COSMO_Volue_cubic_ang 179.41

PM7_Electron_Affinity_ev -0.088

PM7_Ionization_Energy_ev 9.018

PM7_Energy_Gap_ev 9.106

PM7_Global_Hardness_ev 4.553

PM7_Global_Softness_ev 0.21963540522732264

PM7_Chemical_Potential_ev -4.465

PM7_Electronigativity_ev 4.465

PM7_Back_Donation_Energy_ev -1.13825

PM7_Electrophilicity_ev 2.1893504282890404

OPENEYE_Name (4~{S})-chroman-4-ol

SMILES c1ccc2c(c1)C(CCO2)O

Canonical_SMILES O[C@H]1CCOc2c1cccc2

InChI 1/C9H10O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-4,8,10H,5-6H2

InChI_3D 1S/C9H10O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-4,8,10H,5-6H2/t8-/m0/s1

AuxInfo 1/0/N:1,2,3,4,7,8,5,9,6,11,10/rA:21cCCCCCCCCCOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s5s7;s6s8;s9;s1;s2;s3;s4;s7;s7;s8;s8;s9;s11;/rC:;0,1.0057,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;2.6052,1.5109,0;3.7232,-1.8474,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;.8678,2.0138,0;3.9687,.0821,0;3.6456,-.474,0;3.6497,1.4728,0;3.9696,.9156,0;2.2803,-.8855,0;3.5507,-2.3167,0;

Duplicates ChEBI179658_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179658_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179658_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179658_s0.sdf

Formula	C₉H₁₀O₂
MW	150.18
InChIKey	MGSHXMOLUWTMGP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.05
logP	1.5025
PSA	29.46
MR	41.7548
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.89737
PM7_Total_Energy_ev	-1830.796
PM7_Electronic_Energy_ev	-9607.29677
PM7_Dipole_Debye	2.50265
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.018
PM7_LUMO_Energy_ev	0.088
PM7_COSMO_Area_square_ang	176.37
PM7_COSMO_Volue_cubic_ang	179.41
PM7_Electron_Affinity_ev	-0.088
PM7_Ionization_Energy_ev	9.018
PM7_Energy_Gap_ev	9.106
PM7_Global_Hardness_ev	4.553
PM7_Global_Softness_ev	0.21963540522732264
PM7_Chemical_Potential_ev	-4.465
PM7_Electronigativity_ev	4.465
PM7_Back_Donation_Energy_ev	-1.13825
PM7_Electrophilicity_ev	2.1893504282890404
OPENEYE_Name	(4~{S})-chroman-4-ol
SMILES	c1ccc2c(c1)C(CCO2)O
Canonical_SMILES	O[C@H]1CCOc2c1cccc2
InChI	1/C9H10O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-4,8,10H,5-6H2
InChI_3D	1S/C9H10O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-4,8,10H,5-6H2/t8-/m0/s1
AuxInfo	1/0/N:1,2,3,4,7,8,5,9,6,11,10/rA:21cCCCCCCCCCOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s5s7;s6s8;s9;s1;s2;s3;s4;s7;s7;s8;s8;s9;s11;/rC:;0,1.0057,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;2.6052,1.5109,0;3.7232,-1.8474,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;.8678,2.0138,0;3.9687,.0821,0;3.6456,-.474,0;3.6497,1.4728,0;3.9696,.9156,0;2.2803,-.8855,0;3.5507,-2.3167,0;
Duplicates	ChEBI179658_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179658_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179658_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179658_s0.sdf