CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3432 (1254)

Formula C₁₁H₁₂O₃

MW 192.21

InChIKey OTRFVHWXENKCEG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.58

logP 2.457

PSA 27.69

MR 53.895

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.5215

PM7_Total_Energy_ev -2397.26419

PM7_Electronic_Energy_ev -13578.39551

PM7_Dipole_Debye 1.83056

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.564

PM7_LUMO_Energy_ev -0.24

PM7_COSMO_Area_square_ang 224.73

PM7_COSMO_Volue_cubic_ang 230.8

PM7_Electron_Affinity_ev 0.24

PM7_Ionization_Energy_ev 8.564

PM7_Energy_Gap_ev 8.324

PM7_Global_Hardness_ev 4.162

PM7_Global_Softness_ev 0.24026910139356078

PM7_Chemical_Potential_ev -4.402

PM7_Electronigativity_ev 4.402

PM7_Back_Donation_Energy_ev -1.0405

PM7_Electrophilicity_ev 2.3279197501201345

OPENEYE_Name 5-methoxy-6-[(~{E})-prop-1-enyl]-1,3-benzodioxole

SMILES c1c(c(cc2c1OCO2)OC)C=CC

Canonical_SMILES C/C=C/c1cc2OCOc2cc1OC

InChI 1/C11H12O3/c1-3-4-8-5-10-11(14-7-13-10)6-9(8)12-2/h3-6H,7H2,1-2H3

InChI_3D 1S/C11H12O3/c1-3-4-8-5-10-11(14-7-13-10)6-9(8)12-2/h3-6H,7H2,1-2H3/b4-3+

AuxInfo 1/0/N:10,11,8,7,1,2,9,3,6,4,5,14,12,13/rA:26nCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:;d1;s1;s2d4;d2s3;s3;w7;;s8;;s4s9;s5s9;s6s11;s1;s2;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:.868,.5079,0;.868,-1.5037,0;;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;-.8675,.4975,0;-1.732,-.005,0;3.2858,-.5036,0;-2.5995,.4924,0;-.8639,-2.507,0;2.6938,.311,0;2.6938,-1.3184,0;-.8653,-1.507,0;.868,1.0079,0;.8677,-2.0037,0;-.8689,.9975,0;-1.7306,-.505,0;3.6573,-.169,0;3.6574,-.8382,0;-2.8483,.0587,0;-2.3508,.9262,0;-3.0333,.7412,0;-.3639,-2.5063,0;-1.3639,-2.5077,0;-.8632,-3.007,0;

Duplicates ChEBI3432

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3432.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3432.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3432.sdf

Formula	C₁₁H₁₂O₃
MW	192.21
InChIKey	OTRFVHWXENKCEG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.58
logP	2.457
PSA	27.69
MR	53.895
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.5215
PM7_Total_Energy_ev	-2397.26419
PM7_Electronic_Energy_ev	-13578.39551
PM7_Dipole_Debye	1.83056
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.564
PM7_LUMO_Energy_ev	-0.24
PM7_COSMO_Area_square_ang	224.73
PM7_COSMO_Volue_cubic_ang	230.8
PM7_Electron_Affinity_ev	0.24
PM7_Ionization_Energy_ev	8.564
PM7_Energy_Gap_ev	8.324
PM7_Global_Hardness_ev	4.162
PM7_Global_Softness_ev	0.24026910139356078
PM7_Chemical_Potential_ev	-4.402
PM7_Electronigativity_ev	4.402
PM7_Back_Donation_Energy_ev	-1.0405
PM7_Electrophilicity_ev	2.3279197501201345
OPENEYE_Name	5-methoxy-6-[(~{E})-prop-1-enyl]-1,3-benzodioxole
SMILES	c1c(c(cc2c1OCO2)OC)C=CC
Canonical_SMILES	C/C=C/c1cc2OCOc2cc1OC
InChI	1/C11H12O3/c1-3-4-8-5-10-11(14-7-13-10)6-9(8)12-2/h3-6H,7H2,1-2H3
InChI_3D	1S/C11H12O3/c1-3-4-8-5-10-11(14-7-13-10)6-9(8)12-2/h3-6H,7H2,1-2H3/b4-3+
AuxInfo	1/0/N:10,11,8,7,1,2,9,3,6,4,5,14,12,13/rA:26nCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:;d1;s1;s2d4;d2s3;s3;w7;;s8;;s4s9;s5s9;s6s11;s1;s2;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:.868,.5079,0;.868,-1.5037,0;;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;-.8675,.4975,0;-1.732,-.005,0;3.2858,-.5036,0;-2.5995,.4924,0;-.8639,-2.507,0;2.6938,.311,0;2.6938,-1.3184,0;-.8653,-1.507,0;.868,1.0079,0;.8677,-2.0037,0;-.8689,.9975,0;-1.7306,-.505,0;3.6573,-.169,0;3.6574,-.8382,0;-2.8483,.0587,0;-2.3508,.9262,0;-3.0333,.7412,0;-.3639,-2.5063,0;-1.3639,-2.5077,0;-.8632,-3.007,0;
Duplicates	ChEBI3432
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3432.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3432.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3432.sdf