CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28668_s0 (8337)

Formula C₁₄H₁₀O

MW 194.23

InChIKey ALTXUIJFJAHUPS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 4

Number_Bonds 28

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 2

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.97

logP 3.3065

PSA 12.53

MR 60.669

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 107.84753

PM7_Total_Energy_ev -2145.34025

PM7_Electronic_Energy_ev -12958.63619

PM7_Dipole_Debye 2.15373

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.625

PM7_LUMO_Energy_ev -1.109

PM7_COSMO_Area_square_ang 216.8

PM7_COSMO_Volue_cubic_ang 232.29

PM7_Electron_Affinity_ev 1.109

PM7_Ionization_Energy_ev 8.625

PM7_Energy_Gap_ev 7.516

PM7_Global_Hardness_ev 3.758

PM7_Global_Softness_ev 0.2660989888238425

PM7_Chemical_Potential_ev -4.867

PM7_Electronigativity_ev 4.867

PM7_Back_Donation_Energy_ev -0.9395

PM7_Electrophilicity_ev 3.1516350452368282

OPENEYE_Name (1~{a}~{R},9~{a}~{R})-1~{a},9~{a}-dihydrophenanthro[1,2-b]oxirene

SMILES c1ccc2c(c1)ccc3c2C=CC4C3O4

Canonical_SMILES c1ccc2c(c1)c1C=C[C@@H]3[C@@H](c1cc2)O3

InChI 1/C14H10O/c1-2-4-10-9(3-1)5-6-12-11(10)7-8-13-14(12)15-13/h1-8,13-14H

InChI_3D 1S/C14H10O/c1-2-4-10-9(3-1)5-6-12-11(10)7-8-13-14(12)15-13/h1-8,13-14H/t13-,14-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,11,12,7,8,9,10,14,13,15/rA:25cCCCCCCCCCCCCCCOHHHHHHHHHH/rB:d1;s1;s2;;d5;d3s5;d4s7;s8;s6d9;s9;d11;s10;s12s13;s13s14;s1;s2;s3;s4;s5;s6;s11;s12;s13;s14;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;2.5,-.866,0;3,-1.7321,0;1.5,-.866,0;1,-1.7321,0;1.5,-2.5981,0;2.5,-2.5981,0;1,-3.4641,0;1.5,-4.3301,0;3,-3.4641,0;2.5,-4.3301,0;3.5,-4.3301,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;2.75,-.433,0;3.5,-1.7321,0;.5,-3.4641,0;1.25,-4.7631,0;3.433,-3.2141,0;2.5,-4.8301,0;

Duplicates ChEBI28668_s0;ChEBI37094;ChEBI37095

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28668_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28668_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28668_s0.sdf

Formula	C₁₄H₁₀O
MW	194.23
InChIKey	ALTXUIJFJAHUPS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	4
Number_Bonds	28
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	2
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.97
logP	3.3065
PSA	12.53
MR	60.669
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	107.84753
PM7_Total_Energy_ev	-2145.34025
PM7_Electronic_Energy_ev	-12958.63619
PM7_Dipole_Debye	2.15373
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.625
PM7_LUMO_Energy_ev	-1.109
PM7_COSMO_Area_square_ang	216.8
PM7_COSMO_Volue_cubic_ang	232.29
PM7_Electron_Affinity_ev	1.109
PM7_Ionization_Energy_ev	8.625
PM7_Energy_Gap_ev	7.516
PM7_Global_Hardness_ev	3.758
PM7_Global_Softness_ev	0.2660989888238425
PM7_Chemical_Potential_ev	-4.867
PM7_Electronigativity_ev	4.867
PM7_Back_Donation_Energy_ev	-0.9395
PM7_Electrophilicity_ev	3.1516350452368282
OPENEYE_Name	(1~{a}~{R},9~{a}~{R})-1~{a},9~{a}-dihydrophenanthro[1,2-b]oxirene
SMILES	c1ccc2c(c1)ccc3c2C=CC4C3O4
Canonical_SMILES	c1ccc2c(c1)c1C=C[C@@H]3[C@@H](c1cc2)O3
InChI	1/C14H10O/c1-2-4-10-9(3-1)5-6-12-11(10)7-8-13-14(12)15-13/h1-8,13-14H
InChI_3D	1S/C14H10O/c1-2-4-10-9(3-1)5-6-12-11(10)7-8-13-14(12)15-13/h1-8,13-14H/t13-,14-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,11,12,7,8,9,10,14,13,15/rA:25cCCCCCCCCCCCCCCOHHHHHHHHHH/rB:d1;s1;s2;;d5;d3s5;d4s7;s8;s6d9;s9;d11;s10;s12s13;s13s14;s1;s2;s3;s4;s5;s6;s11;s12;s13;s14;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;2.5,-.866,0;3,-1.7321,0;1.5,-.866,0;1,-1.7321,0;1.5,-2.5981,0;2.5,-2.5981,0;1,-3.4641,0;1.5,-4.3301,0;3,-3.4641,0;2.5,-4.3301,0;3.5,-4.3301,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;2.75,-.433,0;3.5,-1.7321,0;.5,-3.4641,0;1.25,-4.7631,0;3.433,-3.2141,0;2.5,-4.8301,0;
Duplicates	ChEBI28668_s0;ChEBI37094;ChEBI37095
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28668_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28668_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28668_s0.sdf