CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI25955_s0 (7522)

Formula C₁₄H₁₀O

MW 194.23

InChIKey SHJAOFFXDWCMOC-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 106.25199

PM7_Total_Energy_ev -2145.40823

PM7_Electronic_Energy_ev -13036.29631

PM7_Dipole_Debye 1.87818

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.621

PM7_LUMO_Energy_ev -1.005

PM7_COSMO_Area_square_ang 216.16

PM7_COSMO_Volue_cubic_ang 233.15

PM7_Electron_Affinity_ev 1.005

PM7_Ionization_Energy_ev 8.621

PM7_Energy_Gap_ev 7.616

PM7_Global_Hardness_ev 3.808

PM7_Global_Softness_ev 0.26260504201680673

PM7_Chemical_Potential_ev -4.813

PM7_Electronigativity_ev 4.813

PM7_Back_Donation_Energy_ev -0.952

PM7_Electrophilicity_ev 3.0416188287815125

OPENEYE_Name (13~{S},15~{S})-14-oxatetracyclo[8.5.0.0^{2,7}.0^{13,15}]pentadeca-1(10),2,4,6,8,11-hexaene

SMILES c1ccc2c(c1)ccc3c2C4C(O4)C=C3

Canonical_SMILES c1ccc2c(c1)c1c(cc2)C=C[C@H]2[C@H]1O2

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

InChI_3D 1S/C14H10O/c1-2-4-11-9(3-1)5-6-10-7-8-12-14(15-12)13(10)11/h1-8,12,14H/t12-,14+/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,11,12,7,9,8,14,10,13,15/rA:25cCCCCCCCCCCCCCCOHHHHHHHHHH/rB:d1;s1;s2;;d5;d3s5;d4s7;s6;s8d9;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;3,1.732,0;1.5,.866,0;1,1.7321,0;2.5,2.5981,0;1.5,2.5981,0;3,3.4641,0;2.5,4.3301,0;1,3.4641,0;1.5,4.3301,0;.5,4.3301,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;-.25,2.1651,0;2.75,.433,0;3.5,1.732,0;3.5,3.4641,0;2.75,4.7631,0;.567,3.2141,0;1.5,4.8301,0;

Duplicates ChEBI25955_s0;ChEBI37101;ChEBI37103

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025750-0000025999/ChEBI25955_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025750-0000025999/ChEBI25955_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025750-0000025999/ChEBI25955_s0.sdf

Formula	C₁₄H₁₀O
MW	194.23
InChIKey	SHJAOFFXDWCMOC-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	106.25199
PM7_Total_Energy_ev	-2145.40823
PM7_Electronic_Energy_ev	-13036.29631
PM7_Dipole_Debye	1.87818
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.621
PM7_LUMO_Energy_ev	-1.005
PM7_COSMO_Area_square_ang	216.16
PM7_COSMO_Volue_cubic_ang	233.15
PM7_Electron_Affinity_ev	1.005
PM7_Ionization_Energy_ev	8.621
PM7_Energy_Gap_ev	7.616
PM7_Global_Hardness_ev	3.808
PM7_Global_Softness_ev	0.26260504201680673
PM7_Chemical_Potential_ev	-4.813
PM7_Electronigativity_ev	4.813
PM7_Back_Donation_Energy_ev	-0.952
PM7_Electrophilicity_ev	3.0416188287815125
OPENEYE_Name	(13~{S},15~{S})-14-oxatetracyclo[8.5.0.0^{2,7}.0^{13,15}]pentadeca-1(10),2,4,6,8,11-hexaene
SMILES	c1ccc2c(c1)ccc3c2C4C(O4)C=C3
Canonical_SMILES	c1ccc2c(c1)c1c(cc2)C=C[C@H]2[C@H]1O2
InChI	1/C14H10O/c1-2-4-11-9(3-1)5-6-10-7-8-12-14(15-12)13(10)11/h1-8,12,14H
InChI_3D	1S/C14H10O/c1-2-4-11-9(3-1)5-6-10-7-8-12-14(15-12)13(10)11/h1-8,12,14H/t12-,14+/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,11,12,7,9,8,14,10,13,15/rA:25cCCCCCCCCCCCCCCOHHHHHHHHHH/rB:d1;s1;s2;;d5;d3s5;d4s7;s6;s8d9;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;3,1.732,0;1.5,.866,0;1,1.7321,0;2.5,2.5981,0;1.5,2.5981,0;3,3.4641,0;2.5,4.3301,0;1,3.4641,0;1.5,4.3301,0;.5,4.3301,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;-.25,2.1651,0;2.75,.433,0;3.5,1.732,0;3.5,3.4641,0;2.75,4.7631,0;.567,3.2141,0;1.5,4.8301,0;
Duplicates	ChEBI25955_s0;ChEBI37101;ChEBI37103
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025750-0000025999/ChEBI25955_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025750-0000025999/ChEBI25955_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025750-0000025999/ChEBI25955_s0.sdf