CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI26797 (7542)

Formula C₈H₁₀O₂

MW 138.17

InChIKey VQKKVCTZENPFCZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.5

logP 0.3904

PSA 40.46

MR 39.3576

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.60605

PM7_Total_Energy_ev -1706.78566

PM7_Electronic_Energy_ev -8414.89375

PM7_Dipole_Debye 3.27047

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.187

PM7_LUMO_Energy_ev -0.491

PM7_COSMO_Area_square_ang 174.01

PM7_COSMO_Volue_cubic_ang 174.61

PM7_Electron_Affinity_ev 0.491

PM7_Ionization_Energy_ev 9.187

PM7_Energy_Gap_ev 8.696

PM7_Global_Hardness_ev 4.348

PM7_Global_Softness_ev 0.22999080036798528

PM7_Chemical_Potential_ev -4.839

PM7_Electronigativity_ev 4.839

PM7_Back_Donation_Energy_ev -1.087

PM7_Electrophilicity_ev 2.692723206071757

OPENEYE_Name (1~{R},2~{S})-3-vinylcyclohexa-3,5-diene-1,2-diol

SMILES C1=CC(C(C(=C1)C=C)O)O

Canonical_SMILES C=CC1=CC=C[C@H]([C@H]1O)O

InChI 1/C8H10O2/c1-2-6-4-3-5-7(9)8(6)10/h2-5,7-10H,1H2

InChI_3D 1S/C8H10O2/c1-2-6-4-3-5-7(9)8(6)10/h2-5,7-10H,1H2/t7-,8+/m1/s1

AuxInfo 1/0/N:5,6,1,2,3,4,7,8,9,10/rA:20cCCCCCCCCOOHHHHHHHHHH/rB:s1;d1;d2;;s4d5;s3;s4s7;s7;s8;s1;s2;s3;s5;s5;s6;s7;s8;s9;s10;/rC:;0,1.0052,0;.8675,-.4975,0;.8675,1.5129,0;.0015,3.0129,0;.8675,2.5129,0;1.735,0,0;1.735,1.0052,0;3.4587,.3022,0;2.0807,1.9435,0;-.4326,-.2506,0;-.4337,1.2539,0;.8675,-.9975,0;-.4315,2.7629,0;.0015,3.5129,0;1.3005,2.7629,0;1.9051,-.4702,0;2.2272,.9174,0;3.7797,-.0811,0;2.5735,2.0284,0;

Duplicates ChEBI26797;ChEBI28980_s0;ChEBI51007_s0;ChEBI51008;ChEBI51011;ChEBI51012

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000026750-0000026999/ChEBI26797.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000026750-0000026999/ChEBI26797.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000026750-0000026999/ChEBI26797.sdf

Formula	C₈H₁₀O₂
MW	138.17
InChIKey	VQKKVCTZENPFCZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.5
logP	0.3904
PSA	40.46
MR	39.3576
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.60605
PM7_Total_Energy_ev	-1706.78566
PM7_Electronic_Energy_ev	-8414.89375
PM7_Dipole_Debye	3.27047
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.187
PM7_LUMO_Energy_ev	-0.491
PM7_COSMO_Area_square_ang	174.01
PM7_COSMO_Volue_cubic_ang	174.61
PM7_Electron_Affinity_ev	0.491
PM7_Ionization_Energy_ev	9.187
PM7_Energy_Gap_ev	8.696
PM7_Global_Hardness_ev	4.348
PM7_Global_Softness_ev	0.22999080036798528
PM7_Chemical_Potential_ev	-4.839
PM7_Electronigativity_ev	4.839
PM7_Back_Donation_Energy_ev	-1.087
PM7_Electrophilicity_ev	2.692723206071757
OPENEYE_Name	(1~{R},2~{S})-3-vinylcyclohexa-3,5-diene-1,2-diol
SMILES	C1=CC(C(C(=C1)C=C)O)O
Canonical_SMILES	C=CC1=CC=C[C@H]([C@H]1O)O
InChI	1/C8H10O2/c1-2-6-4-3-5-7(9)8(6)10/h2-5,7-10H,1H2
InChI_3D	1S/C8H10O2/c1-2-6-4-3-5-7(9)8(6)10/h2-5,7-10H,1H2/t7-,8+/m1/s1
AuxInfo	1/0/N:5,6,1,2,3,4,7,8,9,10/rA:20cCCCCCCCCOOHHHHHHHHHH/rB:s1;d1;d2;;s4d5;s3;s4s7;s7;s8;s1;s2;s3;s5;s5;s6;s7;s8;s9;s10;/rC:;0,1.0052,0;.8675,-.4975,0;.8675,1.5129,0;.0015,3.0129,0;.8675,2.5129,0;1.735,0,0;1.735,1.0052,0;3.4587,.3022,0;2.0807,1.9435,0;-.4326,-.2506,0;-.4337,1.2539,0;.8675,-.9975,0;-.4315,2.7629,0;.0015,3.5129,0;1.3005,2.7629,0;1.9051,-.4702,0;2.2272,.9174,0;3.7797,-.0811,0;2.5735,2.0284,0;
Duplicates	ChEBI26797;ChEBI28980_s0;ChEBI51007_s0;ChEBI51008;ChEBI51011;ChEBI51012
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000026750-0000026999/ChEBI26797.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000026750-0000026999/ChEBI26797.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000026750-0000026999/ChEBI26797.sdf