CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15916 (12655)

Formula C₁₀H₁₂O

MW 148.2

InChIKey RUVINXPYWBROJD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.86

logP 2.7283

PSA 9.23

MR 47.832

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.26564

PM7_Total_Energy_ev -1684.84351

PM7_Electronic_Energy_ev -8753.95343

PM7_Dipole_Debye 1.56957

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.594

PM7_LUMO_Energy_ev 0.137

PM7_COSMO_Area_square_ang 201.8

PM7_COSMO_Volue_cubic_ang 199.06

PM7_Electron_Affinity_ev -0.137

PM7_Ionization_Energy_ev 8.594

PM7_Energy_Gap_ev 8.731

PM7_Global_Hardness_ev 4.3655

PM7_Global_Softness_ev 0.2290688351849731

PM7_Chemical_Potential_ev -4.2285

PM7_Electronigativity_ev 4.2285

PM7_Back_Donation_Energy_ev -1.091375

PM7_Electrophilicity_ev 2.0478996964837934

OPENEYE_Name 1-methoxy-4-[(~{E})-prop-1-enyl]benzene

SMILES c1cc(ccc1C=CC)OC

Canonical_SMILES C/C=C/c1ccc(cc1)OC

InChI 1/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3

InChI_3D 1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3+

AuxInfo 1/0/N:9,10,8,7,1,2,3,4,5,6,11/E:(5,6)(7,8)/rA:23nCCCCCCCCCCOHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;;s6s10;s1;s2;s3;s4;s7;s8;s9;s9;s9;s10;s10;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-.866,-1.5,0;-.866,-2.5,0;-.866,3.5104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,-1.25,0;-1.299,-1.25,0;-1.366,-2.5,0;-.366,-2.5,0;-.866,-3,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;

Duplicates DB15916

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15916.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15916.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15916.sdf

Formula	C₁₀H₁₂O
MW	148.2
InChIKey	RUVINXPYWBROJD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.86
logP	2.7283
PSA	9.23
MR	47.832
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.26564
PM7_Total_Energy_ev	-1684.84351
PM7_Electronic_Energy_ev	-8753.95343
PM7_Dipole_Debye	1.56957
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.594
PM7_LUMO_Energy_ev	0.137
PM7_COSMO_Area_square_ang	201.8
PM7_COSMO_Volue_cubic_ang	199.06
PM7_Electron_Affinity_ev	-0.137
PM7_Ionization_Energy_ev	8.594
PM7_Energy_Gap_ev	8.731
PM7_Global_Hardness_ev	4.3655
PM7_Global_Softness_ev	0.2290688351849731
PM7_Chemical_Potential_ev	-4.2285
PM7_Electronigativity_ev	4.2285
PM7_Back_Donation_Energy_ev	-1.091375
PM7_Electrophilicity_ev	2.0478996964837934
OPENEYE_Name	1-methoxy-4-[(~{E})-prop-1-enyl]benzene
SMILES	c1cc(ccc1C=CC)OC
Canonical_SMILES	C/C=C/c1ccc(cc1)OC
InChI	1/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3
InChI_3D	1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3+
AuxInfo	1/0/N:9,10,8,7,1,2,3,4,5,6,11/E:(5,6)(7,8)/rA:23nCCCCCCCCCCOHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;;s6s10;s1;s2;s3;s4;s7;s8;s9;s9;s9;s10;s10;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-.866,-1.5,0;-.866,-2.5,0;-.866,3.5104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,-1.25,0;-1.299,-1.25,0;-1.366,-2.5,0;-.366,-2.5,0;-.866,-3,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;
Duplicates	DB15916
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15916.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15916.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15916.sdf