CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI25957_s0 (7524)

Formula C₁₄H₁₀O

MW 194.23

InChIKey PXPGRGGVENWVBD-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 3.04

logP 3.4796

PSA 12.53

MR 58.667

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.0754

PM7_Total_Energy_ev -2147.97595

PM7_Electronic_Energy_ev -13003.46996

PM7_Dipole_Debye 1.94107

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.102

PM7_LUMO_Energy_ev -0.633

PM7_COSMO_Area_square_ang 218.24

PM7_COSMO_Volue_cubic_ang 233.09

PM7_Electron_Affinity_ev 0.633

PM7_Ionization_Energy_ev 9.102

PM7_Energy_Gap_ev 8.469

PM7_Global_Hardness_ev 4.2345

PM7_Global_Softness_ev 0.2361553902467824

PM7_Chemical_Potential_ev -4.8675

PM7_Electronigativity_ev 4.8675

PM7_Back_Donation_Energy_ev -1.058625

PM7_Electrophilicity_ev 2.7975624335812963

OPENEYE_Name (1~{a}~{R},9~{b}~{S})-1~{a},9~{b}-dihydrophenanthro[9,10-b]oxirene

SMILES c1ccc2c(c1)-c3ccccc3C4C2O4

Canonical_SMILES c1ccc2c(c1)c1ccccc1[C@@H]1[C@H]2O1

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:25cCCCCCCCCCCCCCCOHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6s9;d7s9;d8s10;s11;s12s13;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;/rC:;4,0,0;-.5,.866,0;4.5,.866,0;1,0,0;3,0,0;0,1.7321,0;4,1.732,0;1.5,.866,0;2.5,.866,0;1,1.7321,0;3,1.732,0;1.5,2.5981,0;2.5,2.5981,0;2,3.4641,0;-.25,-.433,0;4.25,-.433,0;-1,.866,0;5,.866,0;1.25,-.433,0;2.75,-.433,0;-.25,2.1651,0;4.25,2.1651,0;1.067,2.8481,0;2.933,2.8481,0;

Duplicates ChEBI25957_s0;ChEBI27950

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025750-0000025999/ChEBI25957_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025750-0000025999/ChEBI25957_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025750-0000025999/ChEBI25957_s0.sdf

Formula	C₁₄H₁₀O
MW	194.23
InChIKey	PXPGRGGVENWVBD-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	3.04
logP	3.4796
PSA	12.53
MR	58.667
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.0754
PM7_Total_Energy_ev	-2147.97595
PM7_Electronic_Energy_ev	-13003.46996
PM7_Dipole_Debye	1.94107
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.102
PM7_LUMO_Energy_ev	-0.633
PM7_COSMO_Area_square_ang	218.24
PM7_COSMO_Volue_cubic_ang	233.09
PM7_Electron_Affinity_ev	0.633
PM7_Ionization_Energy_ev	9.102
PM7_Energy_Gap_ev	8.469
PM7_Global_Hardness_ev	4.2345
PM7_Global_Softness_ev	0.2361553902467824
PM7_Chemical_Potential_ev	-4.8675
PM7_Electronigativity_ev	4.8675
PM7_Back_Donation_Energy_ev	-1.058625
PM7_Electrophilicity_ev	2.7975624335812963
OPENEYE_Name	(1~{a}~{R},9~{b}~{S})-1~{a},9~{b}-dihydrophenanthro[9,10-b]oxirene
SMILES	c1ccc2c(c1)-c3ccccc3C4C2O4
Canonical_SMILES	c1ccc2c(c1)c1ccccc1[C@@H]1[C@H]2O1
InChI	1/C14H10O/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)14-13(11)15-14/h1-8,13-14H
InChI_3D	1S/C14H10O/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)14-13(11)15-14/h1-8,13-14H/t13-,14+
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:25cCCCCCCCCCCCCCCOHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6s9;d7s9;d8s10;s11;s12s13;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;/rC:;4,0,0;-.5,.866,0;4.5,.866,0;1,0,0;3,0,0;0,1.7321,0;4,1.732,0;1.5,.866,0;2.5,.866,0;1,1.7321,0;3,1.732,0;1.5,2.5981,0;2.5,2.5981,0;2,3.4641,0;-.25,-.433,0;4.25,-.433,0;-1,.866,0;5,.866,0;1.25,-.433,0;2.75,-.433,0;-.25,2.1651,0;4.25,2.1651,0;1.067,2.8481,0;2.933,2.8481,0;
Duplicates	ChEBI25957_s0;ChEBI27950
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025750-0000025999/ChEBI25957_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025750-0000025999/ChEBI25957_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025750-0000025999/ChEBI25957_s0.sdf