CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100997 (1053)

Formula C₂₁H₃₄O₃

MW 334.5

InChIKey BIHLZWLBGMIQSN-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 58

Rotat_Bonds 16

Unbranched_Chain 15

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 7.15

logP 6.4647

PSA 46.53

MR 102.384

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -165.26293

PM7_Total_Energy_ev -3925.69327

PM7_Electronic_Energy_ev -28825.45593

PM7_Dipole_Debye 2.33149

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.867

PM7_LUMO_Energy_ev -0.674

PM7_COSMO_Area_square_ang 435.33

PM7_COSMO_Volue_cubic_ang 463.75

PM7_Electron_Affinity_ev 0.674

PM7_Ionization_Energy_ev 9.867

PM7_Energy_Gap_ev 9.193

PM7_Global_Hardness_ev 4.5965

PM7_Global_Softness_ev 0.21755683672359405

PM7_Chemical_Potential_ev -5.2705

PM7_Electronigativity_ev 5.2705

PM7_Back_Donation_Energy_ev -1.149125

PM7_Electrophilicity_ev 3.021665424779724

OPENEYE_Name 2-tetradecoxybenzoic acid

SMILES c1ccc(c(c1)C(=O)O)OCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCOc1ccccc1C(=O)O

InChI 1/C21H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-24-20-17-14-13-16-19(20)21(22)23/h13-14,16-17H,2-12,15,18H2,1H3,(H,22,23)/f/h22H

InChI_3D 1S/C21H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-24-20-17-14-13-16-19(20)21(22)23/h13-14,16-17H,2-12,15,18H2,1H3,(H,22,23)

AuxInfo 1/1/N:8,9,10,11,12,13,14,15,16,17,18,19,1,2,20,3,4,21,5,6,7,22,23,24/E:(22,23)/F:8,9,10,11,12,13,14,15,16,17,18,19,1,2,20,3,4,21,5,6,7,23,22,24/rA:58nCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;d7;s7;s6s21;s1;s2;s3;s4;s8;s8;s8;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,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;-12.1244,10.0104,0;-11.2583,9.5104,0;-10.3923,9.0104,0;-9.5263,8.5104,0;-8.6603,8.0104,0;-7.7942,7.5104,0;-6.9282,7.0104,0;-6.0622,6.5104,0;-5.1962,6.0104,0;-4.3301,5.5104,0;-3.4641,5.0104,0;-2.5981,4.5104,0;-1.7321,4.0104,0;-.866,3.5104,0;2.5995,1.4976,0;1.7379,3.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-12.3744,9.5774,0;-11.8744,10.4434,0;-12.5574,10.2604,0;-11.0083,9.9434,0;-11.5083,9.0774,0;-10.1423,9.4434,0;-10.6423,8.5774,0;-9.7763,8.0774,0;-9.2763,8.9434,0;-8.9103,7.5774,0;-8.4103,8.4434,0;-7.5442,7.9434,0;-8.0442,7.0774,0;-6.6782,7.4434,0;-7.1782,6.5774,0;-5.8122,6.9434,0;-6.3122,6.0774,0;-4.9462,6.4434,0;-5.4462,5.5774,0;-4.0801,5.9434,0;-4.5801,5.0774,0;-3.2141,5.4434,0;-3.7141,4.5774,0;-2.3481,4.9434,0;-2.8481,4.0774,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-.616,3.9434,0;-1.116,3.0774,0;2.1717,3.2489,0;

Duplicates CHEMBL100997

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100997.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100997.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100997.sdf

Formula	C₂₁H₃₄O₃
MW	334.5
InChIKey	BIHLZWLBGMIQSN-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	58
Rotat_Bonds	16
Unbranched_Chain	15
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	7.15
logP	6.4647
PSA	46.53
MR	102.384
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-165.26293
PM7_Total_Energy_ev	-3925.69327
PM7_Electronic_Energy_ev	-28825.45593
PM7_Dipole_Debye	2.33149
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.867
PM7_LUMO_Energy_ev	-0.674
PM7_COSMO_Area_square_ang	435.33
PM7_COSMO_Volue_cubic_ang	463.75
PM7_Electron_Affinity_ev	0.674
PM7_Ionization_Energy_ev	9.867
PM7_Energy_Gap_ev	9.193
PM7_Global_Hardness_ev	4.5965
PM7_Global_Softness_ev	0.21755683672359405
PM7_Chemical_Potential_ev	-5.2705
PM7_Electronigativity_ev	5.2705
PM7_Back_Donation_Energy_ev	-1.149125
PM7_Electrophilicity_ev	3.021665424779724
OPENEYE_Name	2-tetradecoxybenzoic acid
SMILES	c1ccc(c(c1)C(=O)O)OCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCOc1ccccc1C(=O)O
InChI	1/C21H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-24-20-17-14-13-16-19(20)21(22)23/h13-14,16-17H,2-12,15,18H2,1H3,(H,22,23)/f/h22H
InChI_3D	1S/C21H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-24-20-17-14-13-16-19(20)21(22)23/h13-14,16-17H,2-12,15,18H2,1H3,(H,22,23)
AuxInfo	1/1/N:8,9,10,11,12,13,14,15,16,17,18,19,1,2,20,3,4,21,5,6,7,22,23,24/E:(22,23)/F:8,9,10,11,12,13,14,15,16,17,18,19,1,2,20,3,4,21,5,6,7,23,22,24/rA:58nCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;d7;s7;s6s21;s1;s2;s3;s4;s8;s8;s8;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,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;-12.1244,10.0104,0;-11.2583,9.5104,0;-10.3923,9.0104,0;-9.5263,8.5104,0;-8.6603,8.0104,0;-7.7942,7.5104,0;-6.9282,7.0104,0;-6.0622,6.5104,0;-5.1962,6.0104,0;-4.3301,5.5104,0;-3.4641,5.0104,0;-2.5981,4.5104,0;-1.7321,4.0104,0;-.866,3.5104,0;2.5995,1.4976,0;1.7379,3.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-12.3744,9.5774,0;-11.8744,10.4434,0;-12.5574,10.2604,0;-11.0083,9.9434,0;-11.5083,9.0774,0;-10.1423,9.4434,0;-10.6423,8.5774,0;-9.7763,8.0774,0;-9.2763,8.9434,0;-8.9103,7.5774,0;-8.4103,8.4434,0;-7.5442,7.9434,0;-8.0442,7.0774,0;-6.6782,7.4434,0;-7.1782,6.5774,0;-5.8122,6.9434,0;-6.3122,6.0774,0;-4.9462,6.4434,0;-5.4462,5.5774,0;-4.0801,5.9434,0;-4.5801,5.0774,0;-3.2141,5.4434,0;-3.7141,4.5774,0;-2.3481,4.9434,0;-2.8481,4.0774,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-.616,3.9434,0;-1.116,3.0774,0;2.1717,3.2489,0;
Duplicates	CHEMBL100997
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100997.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100997.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100997.sdf