CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01428 (1603)

Formula C₁₄H₁₂O₃

MW 228.25

InChIKey DXGLGDHPHMLXJC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.69

logP 2.6318

PSA 46.53

MR 64.8315

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.57555

PM7_Total_Energy_ev -2766.74824

PM7_Electronic_Energy_ev -16779.96548

PM7_Dipole_Debye 5.4766

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.421

PM7_LUMO_Energy_ev -0.807

PM7_COSMO_Area_square_ang 254.39

PM7_COSMO_Volue_cubic_ang 267.03

PM7_Electron_Affinity_ev 0.807

PM7_Ionization_Energy_ev 9.421

PM7_Energy_Gap_ev 8.614

PM7_Global_Hardness_ev 4.307

PM7_Global_Softness_ev 0.23218017181332715

PM7_Chemical_Potential_ev -5.114

PM7_Electronigativity_ev 5.114

PM7_Back_Donation_Energy_ev -1.07675

PM7_Electrophilicity_ev 3.0361035523566287

OPENEYE_Name (2-hydroxy-4-methoxy-phenyl)-phenyl-methanone

SMILES c1ccc(cc1)C(=O)c2ccc(cc2O)OC

Canonical_SMILES COc1ccc(c(c1)O)C(=O)c1ccccc1

InChI 1/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3

InChI_3D 1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3

AuxInfo 1/0/N:14,1,2,3,4,5,7,6,8,9,11,10,12,13,16,15,17/E:(3,4)(5,6)/rA:29nCCCCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s7d8;s8d10;s9s10;;d13;s12;s11s14;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7351,3.7552,0;-2.6011,4.2552,0;-1.738,5.7604,0;0,2.0104,0;-.866,4.2604,0;-2.607,5.2552,0;-.8631,5.2655,0;0,3.7604,0;-4.339,5.2476,0;.866,4.2604,0;.0015,5.7681,0;-3.4752,5.7514,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7343,3.2552,0;-3.0334,4.0039,0;-1.7409,6.2604,0;-4.0871,4.8157,0;-4.5909,5.6795,0;-4.7709,4.9957,0;.4352,5.5194,0;

Duplicates DB01428

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01428.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01428.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01428.sdf

Formula	C₁₄H₁₂O₃
MW	228.25
InChIKey	DXGLGDHPHMLXJC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.69
logP	2.6318
PSA	46.53
MR	64.8315
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.57555
PM7_Total_Energy_ev	-2766.74824
PM7_Electronic_Energy_ev	-16779.96548
PM7_Dipole_Debye	5.4766
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.421
PM7_LUMO_Energy_ev	-0.807
PM7_COSMO_Area_square_ang	254.39
PM7_COSMO_Volue_cubic_ang	267.03
PM7_Electron_Affinity_ev	0.807
PM7_Ionization_Energy_ev	9.421
PM7_Energy_Gap_ev	8.614
PM7_Global_Hardness_ev	4.307
PM7_Global_Softness_ev	0.23218017181332715
PM7_Chemical_Potential_ev	-5.114
PM7_Electronigativity_ev	5.114
PM7_Back_Donation_Energy_ev	-1.07675
PM7_Electrophilicity_ev	3.0361035523566287
OPENEYE_Name	(2-hydroxy-4-methoxy-phenyl)-phenyl-methanone
SMILES	c1ccc(cc1)C(=O)c2ccc(cc2O)OC
Canonical_SMILES	COc1ccc(c(c1)O)C(=O)c1ccccc1
InChI	1/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3
InChI_3D	1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3
AuxInfo	1/0/N:14,1,2,3,4,5,7,6,8,9,11,10,12,13,16,15,17/E:(3,4)(5,6)/rA:29nCCCCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s7d8;s8d10;s9s10;;d13;s12;s11s14;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7351,3.7552,0;-2.6011,4.2552,0;-1.738,5.7604,0;0,2.0104,0;-.866,4.2604,0;-2.607,5.2552,0;-.8631,5.2655,0;0,3.7604,0;-4.339,5.2476,0;.866,4.2604,0;.0015,5.7681,0;-3.4752,5.7514,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7343,3.2552,0;-3.0334,4.0039,0;-1.7409,6.2604,0;-4.0871,4.8157,0;-4.5909,5.6795,0;-4.7709,4.9957,0;.4352,5.5194,0;
Duplicates	DB01428
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01428.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01428.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01428.sdf