CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14120_s0 (11821)

Formula C₁₄H₁₄O₂

MW 214.26

InChIKey PQSXNIMHIHYFEE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.56

logP 3.2496

PSA 40.46

MR 64.748

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.08517

PM7_Total_Energy_ev -2499.00652

PM7_Electronic_Energy_ev -15607.13291

PM7_Dipole_Debye 2.01644

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.983

PM7_LUMO_Energy_ev -0.038

PM7_COSMO_Area_square_ang 246.6

PM7_COSMO_Volue_cubic_ang 271.22

PM7_Electron_Affinity_ev 0.038

PM7_Ionization_Energy_ev 8.983

PM7_Energy_Gap_ev 8.945

PM7_Global_Hardness_ev 4.4725

PM7_Global_Softness_ev 0.22358859698155395

PM7_Chemical_Potential_ev -4.5105

PM7_Electronigativity_ev 4.5105

PM7_Back_Donation_Energy_ev -1.118125

PM7_Electrophilicity_ev 2.2744114309670205

OPENEYE_Name 4-[(1~{S})-1-phenylethyl]benzene-1,3-diol

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

Canonical_SMILES Oc1ccc(c(c1)O)[C@H](c1ccccc1)C

InChI 1/C14H14O2/c1-10(11-5-3-2-4-6-11)13-8-7-12(15)9-14(13)16/h2-10,15-16H,1H3

InChI_3D 1S/C14H14O2/c1-10(11-5-3-2-4-6-11)13-8-7-12(15)9-14(13)16/h2-10,15-16H,1H3/t10-/m0/s1

AuxInfo 1/0/N:13,1,2,3,4,5,7,6,8,14,9,11,10,12,15,16/E:(3,4)(5,6)/rA:30cCCCCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s7d8;s8d10;;s9s10s13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.872,6.0104,0;.8721,7.0105,0;-.8631,7.0155,0;0,2.0104,0;0,5.5104,0;.0089,7.5155,0;-.872,6.0104,0;-1,3.7604,0;0,3.7604,0;.0133,8.5155,0;-1.7395,5.513,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3046,5.7598,0;1.3058,7.2592,0;-1.2946,7.2681,0;-1,3.2604,0;-1,4.2604,0;-1.5,3.7604,0;.5,3.7604,0;-.4186,8.7674,0;-2.1717,5.7642,0;

Duplicates DB14120_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14120_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14120_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14120_s0.sdf

Formula	C₁₄H₁₄O₂
MW	214.26
InChIKey	PQSXNIMHIHYFEE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.56
logP	3.2496
PSA	40.46
MR	64.748
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.08517
PM7_Total_Energy_ev	-2499.00652
PM7_Electronic_Energy_ev	-15607.13291
PM7_Dipole_Debye	2.01644
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.983
PM7_LUMO_Energy_ev	-0.038
PM7_COSMO_Area_square_ang	246.6
PM7_COSMO_Volue_cubic_ang	271.22
PM7_Electron_Affinity_ev	0.038
PM7_Ionization_Energy_ev	8.983
PM7_Energy_Gap_ev	8.945
PM7_Global_Hardness_ev	4.4725
PM7_Global_Softness_ev	0.22358859698155395
PM7_Chemical_Potential_ev	-4.5105
PM7_Electronigativity_ev	4.5105
PM7_Back_Donation_Energy_ev	-1.118125
PM7_Electrophilicity_ev	2.2744114309670205
OPENEYE_Name	4-[(1~{S})-1-phenylethyl]benzene-1,3-diol
SMILES	c1ccc(cc1)C(c2ccc(cc2O)O)C
Canonical_SMILES	Oc1ccc(c(c1)O)[C@H](c1ccccc1)C
InChI	1/C14H14O2/c1-10(11-5-3-2-4-6-11)13-8-7-12(15)9-14(13)16/h2-10,15-16H,1H3
InChI_3D	1S/C14H14O2/c1-10(11-5-3-2-4-6-11)13-8-7-12(15)9-14(13)16/h2-10,15-16H,1H3/t10-/m0/s1
AuxInfo	1/0/N:13,1,2,3,4,5,7,6,8,14,9,11,10,12,15,16/E:(3,4)(5,6)/rA:30cCCCCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s7d8;s8d10;;s9s10s13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.872,6.0104,0;.8721,7.0105,0;-.8631,7.0155,0;0,2.0104,0;0,5.5104,0;.0089,7.5155,0;-.872,6.0104,0;-1,3.7604,0;0,3.7604,0;.0133,8.5155,0;-1.7395,5.513,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3046,5.7598,0;1.3058,7.2592,0;-1.2946,7.2681,0;-1,3.2604,0;-1,4.2604,0;-1.5,3.7604,0;.5,3.7604,0;-.4186,8.7674,0;-2.1717,5.7642,0;
Duplicates	DB14120_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14120_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14120_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14120_s0.sdf