CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184002 (98738)

Formula C₁₅H₂₂O₂

MW 234.34

InChIKey RRIQVLZDOZPJTH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.22

logP 3.7997

PSA 37.3

MR 72.3925

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.45256

PM7_Total_Energy_ev -2730.68818

PM7_Electronic_Energy_ev -19527.03271

PM7_Dipole_Debye 3.79894

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.975

PM7_LUMO_Energy_ev -0.713

PM7_COSMO_Area_square_ang 275.97

PM7_COSMO_Volue_cubic_ang 317.21

PM7_Electron_Affinity_ev 0.713

PM7_Ionization_Energy_ev 8.975

PM7_Energy_Gap_ev 8.262

PM7_Global_Hardness_ev 4.131

PM7_Global_Softness_ev 0.2420721374969741

PM7_Chemical_Potential_ev -4.844

PM7_Electronigativity_ev 4.844

PM7_Back_Donation_Energy_ev -1.03275

PM7_Electrophilicity_ev 2.8400309852335996

OPENEYE_Name 3,5-di~{tert}-butyl-2-hydroxy-benzaldehyde

SMILES c1c(c(c(cc1C(C)(C)C)C(C)(C)C)O)C=O

Canonical_SMILES O=Cc1cc(cc(c1O)C(C)(C)C)C(C)(C)C

InChI 1/C15H22O2/c1-14(2,3)11-7-10(9-16)13(17)12(8-11)15(4,5)6/h7-9,17H,1-6H3

InChI_3D 1S/C15H22O2/c1-14(2,3)11-7-10(9-16)13(17)12(8-11)15(4,5)6/h7-9,17H,1-6H3

AuxInfo 1/0/N:8,9,10,11,12,13,1,2,7,3,4,5,6,14,15,16,17/E:(1,2,3)(4,5,6)/rA:39nCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s2;s3d5;s3;;;;;;;s4s8s9s10;s5s11s12s13;d7;s6;s1;s2;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;.8675,1.5027,0;0,2.0104,0;-1.735,2.0001,0;1,-1,0;0,-2,0;-1,-1,0;1.2376,2.8676,0;2.6025,2.4976,0;2.2324,1.1326,0;0,-1,0;1.735,2.0001,0;-1.7379,3.0001,0;0,3.7604,0;-1.3001,.2469,0;1.3001,.2469,0;-2.1673,1.7489,0;1,-1.5,0;1,-.5,0;1.5,-1,0;-.5,-2,0;0,-2.5,0;.5,-2,0;-1,-1.5,0;-1,-.5,0;-1.5,-1,0;.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;-.433,4.0104,0;

Duplicates ChEBI184002

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184002.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184002.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184002.sdf

Formula	C₁₅H₂₂O₂
MW	234.34
InChIKey	RRIQVLZDOZPJTH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.22
logP	3.7997
PSA	37.3
MR	72.3925
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.45256
PM7_Total_Energy_ev	-2730.68818
PM7_Electronic_Energy_ev	-19527.03271
PM7_Dipole_Debye	3.79894
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.975
PM7_LUMO_Energy_ev	-0.713
PM7_COSMO_Area_square_ang	275.97
PM7_COSMO_Volue_cubic_ang	317.21
PM7_Electron_Affinity_ev	0.713
PM7_Ionization_Energy_ev	8.975
PM7_Energy_Gap_ev	8.262
PM7_Global_Hardness_ev	4.131
PM7_Global_Softness_ev	0.2420721374969741
PM7_Chemical_Potential_ev	-4.844
PM7_Electronigativity_ev	4.844
PM7_Back_Donation_Energy_ev	-1.03275
PM7_Electrophilicity_ev	2.8400309852335996
OPENEYE_Name	3,5-di~{tert}-butyl-2-hydroxy-benzaldehyde
SMILES	c1c(c(c(cc1C(C)(C)C)C(C)(C)C)O)C=O
Canonical_SMILES	O=Cc1cc(cc(c1O)C(C)(C)C)C(C)(C)C
InChI	1/C15H22O2/c1-14(2,3)11-7-10(9-16)13(17)12(8-11)15(4,5)6/h7-9,17H,1-6H3
InChI_3D	1S/C15H22O2/c1-14(2,3)11-7-10(9-16)13(17)12(8-11)15(4,5)6/h7-9,17H,1-6H3
AuxInfo	1/0/N:8,9,10,11,12,13,1,2,7,3,4,5,6,14,15,16,17/E:(1,2,3)(4,5,6)/rA:39nCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s2;s3d5;s3;;;;;;;s4s8s9s10;s5s11s12s13;d7;s6;s1;s2;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;.8675,1.5027,0;0,2.0104,0;-1.735,2.0001,0;1,-1,0;0,-2,0;-1,-1,0;1.2376,2.8676,0;2.6025,2.4976,0;2.2324,1.1326,0;0,-1,0;1.735,2.0001,0;-1.7379,3.0001,0;0,3.7604,0;-1.3001,.2469,0;1.3001,.2469,0;-2.1673,1.7489,0;1,-1.5,0;1,-.5,0;1.5,-1,0;-.5,-2,0;0,-2.5,0;.5,-2,0;-1,-1.5,0;-1,-.5,0;-1.5,-1,0;.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;-.433,4.0104,0;
Duplicates	ChEBI184002
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184002.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184002.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184002.sdf