CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1760_s0 (394)

Formula C₁₄H₈O₂

MW 208.22

InChIKey UHODKFMUYXVQJH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 16

Number_Rings 4

Number_Bonds 27

Rotat_Bonds 1

Unbranched_Chain 0

Chiral_Centers 3

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.87

logP 0.9658

PSA 25.06

MR 58.066

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 179.59316

PM7_Total_Energy_ev -2410.15502

PM7_Electronic_Energy_ev -13834.11723

PM7_Dipole_Debye 2.68472

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.236

PM7_LUMO_Energy_ev -1.318

PM7_COSMO_Area_square_ang 231.94

PM7_COSMO_Volue_cubic_ang 246.43

PM7_Electron_Affinity_ev 1.318

PM7_Ionization_Energy_ev 9.236

PM7_Energy_Gap_ev 7.918

PM7_Global_Hardness_ev 3.959

PM7_Global_Softness_ev 0.2525890376357666

PM7_Chemical_Potential_ev -5.277

PM7_Electronigativity_ev 5.277

PM7_Back_Donation_Energy_ev -0.98975

PM7_Electrophilicity_ev 3.516889239706997

OPENEYE_Name (1~{S},3~{R},6~{E})-7-[(2~{S})-oxiran-2-yl]-2-oxatricyclo[8.3.0.0^{1,3}]trideca-6,10,12-trien-4,8-diyne

SMILES C1#CC2=CC=CC23C(O3)C#CC=C1C4CO4

Canonical_SMILES C1#C[C@H]2O[C@@]32C=CC=C3C#C/C(=C1)/[C@@H]1OC1

InChI 1/C14H8O2/c1-3-10(12-9-15-12)6-7-11-4-2-8-14(11)13(5-1)16-14/h2-4,8,12-13H,9H2

InChI_3D 1S/C14H8O2/c1-3-10(12-9-15-12)6-7-11-4-2-8-14(11)13(5-1)16-14/h2-4,8,12-13H,9H2/b10-3+/t12-,13-,14+/m1/s1

AuxInfo 1/0/N:3,6,5,7,4,1,2,8,11,9,10,13,12,14,15,16/rA:24cCCCCCCCCCCCCCCOOHHHHHHHH/rB:t1;;t3;s3;;s6;d6;s1w5;s2d7;;s4;s9s11;s8s10s12;s11s13;s12s14;s5;s6;s7;s8;s11;s11;s12;s13;/rC:2.5822,-.4252,0;3.5669,-.5995,0;2.584,2.1069,0;3.5689,2.2799,0;1.9407,1.3413,0;6.0502,-.1578,0;5.2208,-.7164,0;5.7753,.8037,0;1.9399,.3413,0;4.4332,-.1002,0;;4.4346,1.7792,0;1,0,0;4.7759,.8393,0;.5,.8682,0;5.4193,1.6049,0;1.4709,1.5127,0;6.52,-.3291,0;5.203,-1.2161,0;6.0834,1.1974,0;-.0866,-.4924,0;-.47,.1707,0;4.606,2.249,0;1.0866,-.4924,0;

Duplicates ChEBI1760_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1760_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1760_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1760_s0.sdf

Formula	C₁₄H₈O₂
MW	208.22
InChIKey	UHODKFMUYXVQJH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	16
Number_Rings	4
Number_Bonds	27
Rotat_Bonds	1
Unbranched_Chain	0
Chiral_Centers	3
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.87
logP	0.9658
PSA	25.06
MR	58.066
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	179.59316
PM7_Total_Energy_ev	-2410.15502
PM7_Electronic_Energy_ev	-13834.11723
PM7_Dipole_Debye	2.68472
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.236
PM7_LUMO_Energy_ev	-1.318
PM7_COSMO_Area_square_ang	231.94
PM7_COSMO_Volue_cubic_ang	246.43
PM7_Electron_Affinity_ev	1.318
PM7_Ionization_Energy_ev	9.236
PM7_Energy_Gap_ev	7.918
PM7_Global_Hardness_ev	3.959
PM7_Global_Softness_ev	0.2525890376357666
PM7_Chemical_Potential_ev	-5.277
PM7_Electronigativity_ev	5.277
PM7_Back_Donation_Energy_ev	-0.98975
PM7_Electrophilicity_ev	3.516889239706997
OPENEYE_Name	(1~{S},3~{R},6~{E})-7-[(2~{S})-oxiran-2-yl]-2-oxatricyclo[8.3.0.0^{1,3}]trideca-6,10,12-trien-4,8-diyne
SMILES	C1#CC2=CC=CC23C(O3)C#CC=C1C4CO4
Canonical_SMILES	C1#C[C@H]2O[C@@]32C=CC=C3C#C/C(=C1)/[C@@H]1OC1
InChI	1/C14H8O2/c1-3-10(12-9-15-12)6-7-11-4-2-8-14(11)13(5-1)16-14/h2-4,8,12-13H,9H2
InChI_3D	1S/C14H8O2/c1-3-10(12-9-15-12)6-7-11-4-2-8-14(11)13(5-1)16-14/h2-4,8,12-13H,9H2/b10-3+/t12-,13-,14+/m1/s1
AuxInfo	1/0/N:3,6,5,7,4,1,2,8,11,9,10,13,12,14,15,16/rA:24cCCCCCCCCCCCCCCOOHHHHHHHH/rB:t1;;t3;s3;;s6;d6;s1w5;s2d7;;s4;s9s11;s8s10s12;s11s13;s12s14;s5;s6;s7;s8;s11;s11;s12;s13;/rC:2.5822,-.4252,0;3.5669,-.5995,0;2.584,2.1069,0;3.5689,2.2799,0;1.9407,1.3413,0;6.0502,-.1578,0;5.2208,-.7164,0;5.7753,.8037,0;1.9399,.3413,0;4.4332,-.1002,0;;4.4346,1.7792,0;1,0,0;4.7759,.8393,0;.5,.8682,0;5.4193,1.6049,0;1.4709,1.5127,0;6.52,-.3291,0;5.203,-1.2161,0;6.0834,1.1974,0;-.0866,-.4924,0;-.47,.1707,0;4.606,2.249,0;1.0866,-.4924,0;
Duplicates	ChEBI1760_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1760_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1760_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1760_s0.sdf