CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183868 (98624)

Formula C₁₅H₂₄O₂

MW 236.35

InChIKey SLUKQUGVTITNSY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.07

logP 3.9958

PSA 29.46

MR 73.497

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.69435

PM7_Total_Energy_ev -2757.37873

PM7_Electronic_Energy_ev -20315.61796

PM7_Dipole_Debye 0.96111

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.353

PM7_LUMO_Energy_ev 0.236

PM7_COSMO_Area_square_ang 278.49

PM7_COSMO_Volue_cubic_ang 318.36

PM7_Electron_Affinity_ev -0.236

PM7_Ionization_Energy_ev 8.353

PM7_Energy_Gap_ev 8.589

PM7_Global_Hardness_ev 4.2945

PM7_Global_Softness_ev 0.23285597857724996

PM7_Chemical_Potential_ev -4.0585

PM7_Electronigativity_ev 4.0585

PM7_Back_Donation_Energy_ev -1.073625

PM7_Electrophilicity_ev 1.9177345732914193

OPENEYE_Name 2,6-di~{tert}-butyl-4-methoxy-phenol

SMILES c1c(c(c(cc1OC)C(C)(C)C)O)C(C)(C)C

Canonical_SMILES COc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C

InChI 1/C15H24O2/c1-14(2,3)11-8-10(17-7)9-12(13(11)16)15(4,5)6/h8-9,16H,1-7H3

InChI_3D 1S/C15H24O2/c1-14(2,3)11-8-10(17-7)9-12(13(11)16)15(4,5)6/h8-9,16H,1-7H3

AuxInfo 1/0/N:7,8,9,10,11,12,13,1,2,5,3,4,6,14,15,16,17/E:(1,2,3,4,5,6)(8,9)(11,12)(14,15)/rA:41nCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;s3s7s8s9;s4s10s11s12;s6;s5s13;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.8882,3.2407,0;-2.8831,1.5057,0;-3.2531,2.8707,0;1.2376,2.8676,0;2.6025,2.4976,0;2.2324,1.1326,0;.866,-1.5,0;-2.3856,2.3732,0;1.735,2.0001,0;0,3.7604,0;0,-1,0;-1.3001,.2469,0;1.3001,.2469,0;-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;.8038,2.6189,0;1.6713,3.1164,0;.9888,3.3014,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;1.7987,.8839,0;2.4812,.6989,0;2.6662,1.3814,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;-.433,4.0104,0;

Duplicates ChEBI183868

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183868.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183868.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183868.sdf

Formula	C₁₅H₂₄O₂
MW	236.35
InChIKey	SLUKQUGVTITNSY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.07
logP	3.9958
PSA	29.46
MR	73.497
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.69435
PM7_Total_Energy_ev	-2757.37873
PM7_Electronic_Energy_ev	-20315.61796
PM7_Dipole_Debye	0.96111
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.353
PM7_LUMO_Energy_ev	0.236
PM7_COSMO_Area_square_ang	278.49
PM7_COSMO_Volue_cubic_ang	318.36
PM7_Electron_Affinity_ev	-0.236
PM7_Ionization_Energy_ev	8.353
PM7_Energy_Gap_ev	8.589
PM7_Global_Hardness_ev	4.2945
PM7_Global_Softness_ev	0.23285597857724996
PM7_Chemical_Potential_ev	-4.0585
PM7_Electronigativity_ev	4.0585
PM7_Back_Donation_Energy_ev	-1.073625
PM7_Electrophilicity_ev	1.9177345732914193
OPENEYE_Name	2,6-di~{tert}-butyl-4-methoxy-phenol
SMILES	c1c(c(c(cc1OC)C(C)(C)C)O)C(C)(C)C
Canonical_SMILES	COc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
InChI	1/C15H24O2/c1-14(2,3)11-8-10(17-7)9-12(13(11)16)15(4,5)6/h8-9,16H,1-7H3
InChI_3D	1S/C15H24O2/c1-14(2,3)11-8-10(17-7)9-12(13(11)16)15(4,5)6/h8-9,16H,1-7H3
AuxInfo	1/0/N:7,8,9,10,11,12,13,1,2,5,3,4,6,14,15,16,17/E:(1,2,3,4,5,6)(8,9)(11,12)(14,15)/rA:41nCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;s3s7s8s9;s4s10s11s12;s6;s5s13;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.8882,3.2407,0;-2.8831,1.5057,0;-3.2531,2.8707,0;1.2376,2.8676,0;2.6025,2.4976,0;2.2324,1.1326,0;.866,-1.5,0;-2.3856,2.3732,0;1.735,2.0001,0;0,3.7604,0;0,-1,0;-1.3001,.2469,0;1.3001,.2469,0;-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;.8038,2.6189,0;1.6713,3.1164,0;.9888,3.3014,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;1.7987,.8839,0;2.4812,.6989,0;2.6662,1.3814,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;-.433,4.0104,0;
Duplicates	ChEBI183868
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183868.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183868.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183868.sdf