CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04638 (4952)

Formula C₁₄H₂₂O₂

MW 222.33

InChIKey JZODKRWQWUWGCD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

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 3.32

logP 3.6928

PSA 40.46

MR 69.028

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.01925

PM7_Total_Energy_ev -2608.02468

PM7_Electronic_Energy_ev -18277.57369

PM7_Dipole_Debye 0.00231

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -8.44

PM7_LUMO_Energy_ev 0.047

PM7_COSMO_Area_square_ang 264.26

PM7_COSMO_Volue_cubic_ang 300.38

PM7_Electron_Affinity_ev -0.047

PM7_Ionization_Energy_ev 8.44

PM7_Energy_Gap_ev 8.487

PM7_Global_Hardness_ev 4.2435

PM7_Global_Softness_ev 0.23565453045834805

PM7_Chemical_Potential_ev -4.1965

PM7_Electronigativity_ev 4.1965

PM7_Back_Donation_Energy_ev -1.060875

PM7_Electrophilicity_ev 2.0750102804288915

OPENEYE_Name 2,5-di~{tert}-butylbenzene-1,4-diol

SMILES c1c(c(cc(c1O)C(C)(C)C)O)C(C)(C)C

Canonical_SMILES CC(c1cc(O)c(cc1O)C(C)(C)C)(C)C

InChI 1/C14H22O2/c1-13(2,3)9-7-12(16)10(8-11(9)15)14(4,5)6/h7-8,15-16H,1-6H3

InChI_3D 1S/C14H22O2/c1-13(2,3)9-7-12(16)10(8-11(9)15)14(4,5)6/h7-8,15-16H,1-6H3

AuxInfo 1/0/N:7,8,9,10,11,12,1,2,3,4,6,5,13,14,16,15/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:38nCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d4;d2s3;;;;;;;s3s7s8s9;s4s10s11s12;s5;s6;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;/rC:-.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;-1.8882,3.2407,0;-2.8831,1.5057,0;-3.2531,2.8707,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;-2.3856,2.3732,0;1.7328,-.0038,0;0,-1.75,0;0,3.0104,0;-1.3001,.2469,0;1.3012,1.7514,0;-1.4544,2.992,0;-2.3219,3.4894,0;-1.6395,3.6745,0;-3.3168,1.7544,0;-2.4493,1.257,0;-3.1318,1.072,0;-3.0044,3.3044,0;-3.5018,2.4369,0;-3.6869,3.1194,0;1.8014,1.1122,0;2.6667,.6109,0;2.4847,1.2942,0;1.6642,-1.1197,0;.9809,-1.3017,0;.7989,-.6184,0;2.8487,-.0724,0;2.3475,-.9377,0;3.0307,-.7556,0;-.433,-2,0;.433,3.2604,0;

Duplicates DB04638

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04638.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04638.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04638.sdf

Formula	C₁₄H₂₂O₂
MW	222.33
InChIKey	JZODKRWQWUWGCD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
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	3.32
logP	3.6928
PSA	40.46
MR	69.028
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.01925
PM7_Total_Energy_ev	-2608.02468
PM7_Electronic_Energy_ev	-18277.57369
PM7_Dipole_Debye	0.00231
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-8.44
PM7_LUMO_Energy_ev	0.047
PM7_COSMO_Area_square_ang	264.26
PM7_COSMO_Volue_cubic_ang	300.38
PM7_Electron_Affinity_ev	-0.047
PM7_Ionization_Energy_ev	8.44
PM7_Energy_Gap_ev	8.487
PM7_Global_Hardness_ev	4.2435
PM7_Global_Softness_ev	0.23565453045834805
PM7_Chemical_Potential_ev	-4.1965
PM7_Electronigativity_ev	4.1965
PM7_Back_Donation_Energy_ev	-1.060875
PM7_Electrophilicity_ev	2.0750102804288915
OPENEYE_Name	2,5-di~{tert}-butylbenzene-1,4-diol
SMILES	c1c(c(cc(c1O)C(C)(C)C)O)C(C)(C)C
Canonical_SMILES	CC(c1cc(O)c(cc1O)C(C)(C)C)(C)C
InChI	1/C14H22O2/c1-13(2,3)9-7-12(16)10(8-11(9)15)14(4,5)6/h7-8,15-16H,1-6H3
InChI_3D	1S/C14H22O2/c1-13(2,3)9-7-12(16)10(8-11(9)15)14(4,5)6/h7-8,15-16H,1-6H3
AuxInfo	1/0/N:7,8,9,10,11,12,1,2,3,4,6,5,13,14,16,15/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:38nCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d4;d2s3;;;;;;;s3s7s8s9;s4s10s11s12;s5;s6;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;/rC:-.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;-1.8882,3.2407,0;-2.8831,1.5057,0;-3.2531,2.8707,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;-2.3856,2.3732,0;1.7328,-.0038,0;0,-1.75,0;0,3.0104,0;-1.3001,.2469,0;1.3012,1.7514,0;-1.4544,2.992,0;-2.3219,3.4894,0;-1.6395,3.6745,0;-3.3168,1.7544,0;-2.4493,1.257,0;-3.1318,1.072,0;-3.0044,3.3044,0;-3.5018,2.4369,0;-3.6869,3.1194,0;1.8014,1.1122,0;2.6667,.6109,0;2.4847,1.2942,0;1.6642,-1.1197,0;.9809,-1.3017,0;.7989,-.6184,0;2.8487,-.0724,0;2.3475,-.9377,0;3.0307,-.7556,0;-.433,-2,0;.433,3.2604,0;
Duplicates	DB04638
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04638.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04638.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04638.sdf