CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191802 (105553)

Formula C₂₁H₃₄O₃

MW 334.5

InChIKey XNBUKRQGYHYOOP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 58

Rotat_Bonds 15

Unbranched_Chain 11

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 1

XLogP3 0

XLogP 5.99

logP 5.8234

PSA 46.53

MR 102.614

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.92567

PM7_Total_Energy_ev -3925.37439

PM7_Electronic_Energy_ev -28677.37335

PM7_Dipole_Debye 2.53272

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.621

PM7_LUMO_Energy_ev -0.014

PM7_COSMO_Area_square_ang 437.23

PM7_COSMO_Volue_cubic_ang 461.29

PM7_Electron_Affinity_ev 0.014

PM7_Ionization_Energy_ev 8.621

PM7_Energy_Gap_ev 8.607

PM7_Global_Hardness_ev 4.3035

PM7_Global_Softness_ev 0.23236900197513652

PM7_Chemical_Potential_ev -4.3175

PM7_Electronigativity_ev 4.3175

PM7_Back_Donation_Energy_ev -1.075875

PM7_Electrophilicity_ev 2.1657727721621938

OPENEYE_Name 1-(4-hydroxy-3-methoxy-phenyl)tetradecan-3-one

SMILES c1cc(c(cc1CCC(=O)CCCCCCCCCCC)OC)O

Canonical_SMILES CCCCCCCCCCCC(=O)CCc1ccc(c(c1)OC)O

InChI 1/C21H34O3/c1-3-4-5-6-7-8-9-10-11-12-19(22)15-13-18-14-16-20(23)21(17-18)24-2/h14,16-17,23H,3-13,15H2,1-2H3

InChI_3D 1S/C21H34O3/c1-3-4-5-6-7-8-9-10-11-12-19(22)15-13-18-14-16-20(23)21(17-18)24-2/h14,16-17,23H,3-13,15H2,1-2H3

AuxInfo 1/0/N:8,9,13,15,17,19,21,20,18,16,14,12,10,1,11,2,3,4,7,5,6,22,23,24/rA:58nCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;s4;s7s10;s7;s8;s12;s13;s14;s15;s16;s17;s18;s19s20;d7;s5;s6s9;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.4634,-1.0063,0;12.9976,4.4799,0;.866,3.5104,0;1.7328,-.0038,0;2.5981,-.505,0;4.3301,-.5075,0;12.1309,3.9812,0;5.1969,-.0088,0;11.2641,3.4824,0;6.0636,.49,0;10.3974,2.9837,0;6.9304,.9887,0;9.5306,2.4849,0;7.7971,1.4874,0;8.6639,1.9862,0;3.4619,-2.0063,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;12.7483,4.9133,0;13.247,4.0465,0;13.431,4.7293,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;1.9834,.4289,0;1.4822,-.4364,0;2.3475,-.9377,0;2.8487,-.0724,0;4.0808,-.0741,0;4.5795,-.9409,0;12.3803,3.5478,0;11.8815,4.4145,0;4.9475,.4246,0;5.4463,-.4422,0;11.5135,3.049,0;11.0148,3.9158,0;5.8143,.9233,0;6.313,.0566,0;10.6468,2.5503,0;10.148,3.4171,0;6.681,1.4221,0;7.1798,.5553,0;9.78,2.0516,0;9.2813,2.9183,0;7.5478,1.9208,0;8.0465,1.0541,0;8.9133,1.5528,0;8.4145,2.4196,0;-2.1673,1.7489,0;

Duplicates ChEBI191802

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191802.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191802.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191802.sdf

Formula	C₂₁H₃₄O₃
MW	334.5
InChIKey	XNBUKRQGYHYOOP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	58
Rotat_Bonds	15
Unbranched_Chain	11
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	1
XLogP3	0
XLogP	5.99
logP	5.8234
PSA	46.53
MR	102.614
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.92567
PM7_Total_Energy_ev	-3925.37439
PM7_Electronic_Energy_ev	-28677.37335
PM7_Dipole_Debye	2.53272
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.621
PM7_LUMO_Energy_ev	-0.014
PM7_COSMO_Area_square_ang	437.23
PM7_COSMO_Volue_cubic_ang	461.29
PM7_Electron_Affinity_ev	0.014
PM7_Ionization_Energy_ev	8.621
PM7_Energy_Gap_ev	8.607
PM7_Global_Hardness_ev	4.3035
PM7_Global_Softness_ev	0.23236900197513652
PM7_Chemical_Potential_ev	-4.3175
PM7_Electronigativity_ev	4.3175
PM7_Back_Donation_Energy_ev	-1.075875
PM7_Electrophilicity_ev	2.1657727721621938
OPENEYE_Name	1-(4-hydroxy-3-methoxy-phenyl)tetradecan-3-one
SMILES	c1cc(c(cc1CCC(=O)CCCCCCCCCCC)OC)O
Canonical_SMILES	CCCCCCCCCCCC(=O)CCc1ccc(c(c1)OC)O
InChI	1/C21H34O3/c1-3-4-5-6-7-8-9-10-11-12-19(22)15-13-18-14-16-20(23)21(17-18)24-2/h14,16-17,23H,3-13,15H2,1-2H3
InChI_3D	1S/C21H34O3/c1-3-4-5-6-7-8-9-10-11-12-19(22)15-13-18-14-16-20(23)21(17-18)24-2/h14,16-17,23H,3-13,15H2,1-2H3
AuxInfo	1/0/N:8,9,13,15,17,19,21,20,18,16,14,12,10,1,11,2,3,4,7,5,6,22,23,24/rA:58nCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;s4;s7s10;s7;s8;s12;s13;s14;s15;s16;s17;s18;s19s20;d7;s5;s6s9;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.4634,-1.0063,0;12.9976,4.4799,0;.866,3.5104,0;1.7328,-.0038,0;2.5981,-.505,0;4.3301,-.5075,0;12.1309,3.9812,0;5.1969,-.0088,0;11.2641,3.4824,0;6.0636,.49,0;10.3974,2.9837,0;6.9304,.9887,0;9.5306,2.4849,0;7.7971,1.4874,0;8.6639,1.9862,0;3.4619,-2.0063,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;12.7483,4.9133,0;13.247,4.0465,0;13.431,4.7293,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;1.9834,.4289,0;1.4822,-.4364,0;2.3475,-.9377,0;2.8487,-.0724,0;4.0808,-.0741,0;4.5795,-.9409,0;12.3803,3.5478,0;11.8815,4.4145,0;4.9475,.4246,0;5.4463,-.4422,0;11.5135,3.049,0;11.0148,3.9158,0;5.8143,.9233,0;6.313,.0566,0;10.6468,2.5503,0;10.148,3.4171,0;6.681,1.4221,0;7.1798,.5553,0;9.78,2.0516,0;9.2813,2.9183,0;7.5478,1.9208,0;8.0465,1.0541,0;8.9133,1.5528,0;8.4145,2.4196,0;-2.1673,1.7489,0;
Duplicates	ChEBI191802
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191802.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191802.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191802.sdf