CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36100 (11737)

Formula C₁₅H₁₄O

MW 210.27

InChIKey NNQSGBRGJHSRFN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 1

Unbranched_Chain 0

Chiral_Centers 1

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 3.31

logP 3.4053

PSA 9.23

MR 65.08

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.20416

PM7_Total_Energy_ev -2326.27193

PM7_Electronic_Energy_ev -14906.00337

PM7_Dipole_Debye 1.7473

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.903

PM7_LUMO_Energy_ev 0.04

PM7_COSMO_Area_square_ang 243.07

PM7_COSMO_Volue_cubic_ang 263.12

PM7_Electron_Affinity_ev -0.04

PM7_Ionization_Energy_ev 8.903

PM7_Energy_Gap_ev 8.943

PM7_Global_Hardness_ev 4.4715

PM7_Global_Softness_ev 0.22363860002236385

PM7_Chemical_Potential_ev -4.4315

PM7_Electronigativity_ev 4.4315

PM7_Back_Donation_Energy_ev -1.117875

PM7_Electrophilicity_ev 2.195928910880018

OPENEYE_Name (3~{S})-3-phenylchromane

SMILES c1ccc(cc1)C2Cc3ccccc3OC2

Canonical_SMILES c1ccc(cc1)[C@H]1COc2c(C1)cccc2

InChI 1/C15H14O/c1-2-6-12(7-3-1)14-10-13-8-4-5-9-15(13)16-11-14/h1-9,14H,10-11H2

InChI_3D 1S/C15H14O/c1-2-6-12(7-3-1)14-10-13-8-4-5-9-15(13)16-11-14/h1-9,14H,10-11H2/t14-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,13,14,10,11,15,12,16/E:(2,3)(6,7)/rA:30cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s11;;s10s13s14;s12s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;/rC:7.1808,.6412,0;6.8394,-.2988,0;6.5419,1.4105,0;;0,1.0057,0;5.8491,-.4711,0;5.5516,1.2382,0;.868,-.4978,0;.868,1.5138,0;5.2002,.2965,0;1.736,-.0012,0;1.7374,1.0057,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6052,1.5109,0;7.6734,.7269,0;7.1605,-.682,0;6.7147,1.8797,0;-.4327,-.2506,0;-.4338,1.2544,0;5.6784,-.9411,0;5.2322,1.6228,0;.8677,-.9978,0;.8678,2.0138,0;2.9228,-.8872,0;2.2803,-.8855,0;3.6497,1.4728,0;3.9696,.9156,0;3.6456,-.474,0;

Duplicates ChEBI36100;ChEBI36101;ChEBI38740_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36100.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36100.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36100.sdf

Formula	C₁₅H₁₄O
MW	210.27
InChIKey	NNQSGBRGJHSRFN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	1
Unbranched_Chain	0
Chiral_Centers	1
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	3.31
logP	3.4053
PSA	9.23
MR	65.08
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.20416
PM7_Total_Energy_ev	-2326.27193
PM7_Electronic_Energy_ev	-14906.00337
PM7_Dipole_Debye	1.7473
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.903
PM7_LUMO_Energy_ev	0.04
PM7_COSMO_Area_square_ang	243.07
PM7_COSMO_Volue_cubic_ang	263.12
PM7_Electron_Affinity_ev	-0.04
PM7_Ionization_Energy_ev	8.903
PM7_Energy_Gap_ev	8.943
PM7_Global_Hardness_ev	4.4715
PM7_Global_Softness_ev	0.22363860002236385
PM7_Chemical_Potential_ev	-4.4315
PM7_Electronigativity_ev	4.4315
PM7_Back_Donation_Energy_ev	-1.117875
PM7_Electrophilicity_ev	2.195928910880018
OPENEYE_Name	(3~{S})-3-phenylchromane
SMILES	c1ccc(cc1)C2Cc3ccccc3OC2
Canonical_SMILES	c1ccc(cc1)[C@H]1COc2c(C1)cccc2
InChI	1/C15H14O/c1-2-6-12(7-3-1)14-10-13-8-4-5-9-15(13)16-11-14/h1-9,14H,10-11H2
InChI_3D	1S/C15H14O/c1-2-6-12(7-3-1)14-10-13-8-4-5-9-15(13)16-11-14/h1-9,14H,10-11H2/t14-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,13,14,10,11,15,12,16/E:(2,3)(6,7)/rA:30cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s11;;s10s13s14;s12s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;/rC:7.1808,.6412,0;6.8394,-.2988,0;6.5419,1.4105,0;;0,1.0057,0;5.8491,-.4711,0;5.5516,1.2382,0;.868,-.4978,0;.868,1.5138,0;5.2002,.2965,0;1.736,-.0012,0;1.7374,1.0057,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6052,1.5109,0;7.6734,.7269,0;7.1605,-.682,0;6.7147,1.8797,0;-.4327,-.2506,0;-.4338,1.2544,0;5.6784,-.9411,0;5.2322,1.6228,0;.8677,-.9978,0;.8678,2.0138,0;2.9228,-.8872,0;2.2803,-.8855,0;3.6497,1.4728,0;3.9696,.9156,0;3.6456,-.474,0;
Duplicates	ChEBI36100;ChEBI36101;ChEBI38740_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36100.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36100.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36100.sdf