CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190038 (104134)

Formula C₁₉H₃₂O₅

MW 340.46

InChIKey NKZQVSIABNMNFL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 56

Rotat_Bonds 15

Unbranched_Chain 11

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.08

logP 4.079

PSA 79.15

MR 97.8288

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -228.45591

PM7_Total_Energy_ev -4242.45533

PM7_Electronic_Energy_ev -32929.24442

PM7_Dipole_Debye 2.51956

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.454

PM7_LUMO_Energy_ev -0.1

PM7_COSMO_Area_square_ang 396.46

PM7_COSMO_Volue_cubic_ang 448.04

PM7_Electron_Affinity_ev 0.1

PM7_Ionization_Energy_ev 8.454

PM7_Energy_Gap_ev 8.354

PM7_Global_Hardness_ev 4.177

PM7_Global_Softness_ev 0.23940627244433804

PM7_Chemical_Potential_ev -4.277

PM7_Electronigativity_ev 4.277

PM7_Back_Donation_Energy_ev -1.04425

PM7_Electrophilicity_ev 2.1896970313622215

OPENEYE_Name 2-(10-hydroxydecyl)-5,6-dimethoxy-3-methyl-benzene-1,4-diol

SMILES c1(c(c(c(c(c1O)OC)OC)O)CCCCCCCCCCO)C

Canonical_SMILES OCCCCCCCCCCc1c(C)c(O)c(c(c1O)OC)OC

InChI 1/C19H32O5/c1-14-15(12-10-8-6-4-5-7-9-11-13-20)17(22)19(24-3)18(23-2)16(14)21/h20-22H,4-13H2,1-3H3

InChI_3D 1S/C19H32O5/c1-14-15(12-10-8-6-4-5-7-9-11-13-20)17(22)19(24-3)18(23-2)16(14)21/h20-22H,4-13H2,1-3H3

AuxInfo 1/0/N:7,8,9,14,15,13,16,12,17,11,18,10,19,1,2,3,4,5,6,22,20,21,23,24/rA:56nCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s1;;;s2;s10;s11;s12;s13;s14;s15;s16;s17;s18;s3;s4;s19;s5s8;s6s9;s7;s7;s7;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;s21;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;1.7379,3.0001,0;-.866,3.5104,0;-1.7328,-.0038,0;-2.5981,-.505,0;-3.4634,-1.0063,0;-4.3287,-1.5075,0;-5.194,-2.0088,0;-6.0593,-2.51,0;-6.9246,-3.0113,0;-7.7899,-3.5125,0;-8.6552,-4.0138,0;-9.5205,-4.5151,0;1.7328,-.0038,0;-1.735,2.0001,0;-10.3858,-5.0163,0;1.735,2.0001,0;0,3.0104,0;.5,-1,0;0,-1.5,0;-.5,-1,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;-1.4822,-.4364,0;-1.9834,.4289,0;-2.3475,-.9377,0;-2.8487,-.0724,0;-3.2128,-1.4389,0;-3.714,-.5736,0;-4.0781,-1.9402,0;-4.5793,-1.0749,0;-4.9434,-2.4414,0;-5.4446,-1.5761,0;-5.8087,-2.9427,0;-6.3099,-2.0774,0;-6.674,-3.4439,0;-7.1752,-2.5786,0;-7.5393,-3.9452,0;-8.0405,-3.0799,0;-8.4046,-4.4465,0;-8.9058,-3.5812,0;-9.2699,-4.9477,0;-9.7711,-4.0824,0;2.1662,.2456,0;-2.1673,1.7489,0;-10.3851,-5.5163,0;

Duplicates ChEBI190038

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190038.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190038.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190038.sdf

Formula	C₁₉H₃₂O₅
MW	340.46
InChIKey	NKZQVSIABNMNFL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	56
Rotat_Bonds	15
Unbranched_Chain	11
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.08
logP	4.079
PSA	79.15
MR	97.8288
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-228.45591
PM7_Total_Energy_ev	-4242.45533
PM7_Electronic_Energy_ev	-32929.24442
PM7_Dipole_Debye	2.51956
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.454
PM7_LUMO_Energy_ev	-0.1
PM7_COSMO_Area_square_ang	396.46
PM7_COSMO_Volue_cubic_ang	448.04
PM7_Electron_Affinity_ev	0.1
PM7_Ionization_Energy_ev	8.454
PM7_Energy_Gap_ev	8.354
PM7_Global_Hardness_ev	4.177
PM7_Global_Softness_ev	0.23940627244433804
PM7_Chemical_Potential_ev	-4.277
PM7_Electronigativity_ev	4.277
PM7_Back_Donation_Energy_ev	-1.04425
PM7_Electrophilicity_ev	2.1896970313622215
OPENEYE_Name	2-(10-hydroxydecyl)-5,6-dimethoxy-3-methyl-benzene-1,4-diol
SMILES	c1(c(c(c(c(c1O)OC)OC)O)CCCCCCCCCCO)C
Canonical_SMILES	OCCCCCCCCCCc1c(C)c(O)c(c(c1O)OC)OC
InChI	1/C19H32O5/c1-14-15(12-10-8-6-4-5-7-9-11-13-20)17(22)19(24-3)18(23-2)16(14)21/h20-22H,4-13H2,1-3H3
InChI_3D	1S/C19H32O5/c1-14-15(12-10-8-6-4-5-7-9-11-13-20)17(22)19(24-3)18(23-2)16(14)21/h20-22H,4-13H2,1-3H3
AuxInfo	1/0/N:7,8,9,14,15,13,16,12,17,11,18,10,19,1,2,3,4,5,6,22,20,21,23,24/rA:56nCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s1;;;s2;s10;s11;s12;s13;s14;s15;s16;s17;s18;s3;s4;s19;s5s8;s6s9;s7;s7;s7;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;s21;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;1.7379,3.0001,0;-.866,3.5104,0;-1.7328,-.0038,0;-2.5981,-.505,0;-3.4634,-1.0063,0;-4.3287,-1.5075,0;-5.194,-2.0088,0;-6.0593,-2.51,0;-6.9246,-3.0113,0;-7.7899,-3.5125,0;-8.6552,-4.0138,0;-9.5205,-4.5151,0;1.7328,-.0038,0;-1.735,2.0001,0;-10.3858,-5.0163,0;1.735,2.0001,0;0,3.0104,0;.5,-1,0;0,-1.5,0;-.5,-1,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;-1.4822,-.4364,0;-1.9834,.4289,0;-2.3475,-.9377,0;-2.8487,-.0724,0;-3.2128,-1.4389,0;-3.714,-.5736,0;-4.0781,-1.9402,0;-4.5793,-1.0749,0;-4.9434,-2.4414,0;-5.4446,-1.5761,0;-5.8087,-2.9427,0;-6.3099,-2.0774,0;-6.674,-3.4439,0;-7.1752,-2.5786,0;-7.5393,-3.9452,0;-8.0405,-3.0799,0;-8.4046,-4.4465,0;-8.9058,-3.5812,0;-9.2699,-4.9477,0;-9.7711,-4.0824,0;2.1662,.2456,0;-2.1673,1.7489,0;-10.3851,-5.5163,0;
Duplicates	ChEBI190038
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190038.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190038.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190038.sdf