CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101489 (1576)

Formula C₂₅H₄₁NO₅

MW 435.6

InChIKey IBABLALBTRLAOY-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 31

Number_Rings 1

Number_Bonds 72

Rotat_Bonds 17

Unbranched_Chain 11

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 6.59

logP 6.2401

PSA 73.86

MR 127.469

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -236.73456

PM7_Total_Energy_ev -5287.54302

PM7_Electronic_Energy_ev -52906.90576

PM7_Dipole_Debye 3.24768

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.229

PM7_LUMO_Energy_ev 0.076

PM7_COSMO_Area_square_ang 446.63

PM7_COSMO_Volue_cubic_ang 601.88

PM7_Electron_Affinity_ev -0.076

PM7_Ionization_Energy_ev 8.229

PM7_Energy_Gap_ev 8.305

PM7_Global_Hardness_ev 4.1525

PM7_Global_Softness_ev 0.2408187838651415

PM7_Chemical_Potential_ev -4.0765

PM7_Electronigativity_ev 4.0765

PM7_Back_Donation_Energy_ev -1.038125

PM7_Electrophilicity_ev 2.0009454846478025

OPENEYE_Name 2,2-dimethyl-3-oxo-~{N}-(2,4,6-trimethoxyphenyl)tetradecanamide

SMILES c1c(cc(c(c1OC)NC(=O)C(C(=O)CCCCCCCCCCC)(C)C)OC)OC

Canonical_SMILES CCCCCCCCCCCC(=O)C(C(=O)Nc1c(OC)cc(cc1OC)OC)(C)C

InChI 1/C25H41NO5/c1-7-8-9-10-11-12-13-14-15-16-22(27)25(2,3)24(28)26-23-20(30-5)17-19(29-4)18-21(23)31-6/h17-18H,7-16H2,1-6H3,(H,26,28)/f/h26H

InChI_3D 1S/C25H41NO5/c1-7-8-9-10-11-12-13-14-15-16-22(27)25(2,3)24(28)26-23-20(30-5)17-19(29-4)18-21(23)31-6/h17-18H,7-16H2,1-6H3,(H,26,28)

AuxInfo 1/1/N:9,10,11,12,13,14,16,18,20,22,24,23,21,19,17,15,1,2,4,5,6,7,3,8,25,26,27,28,29,30,31/E:(2,3)(5,6)(17,18)(20,21)(30,31)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;;;;;;;s7;s9;s15;s16;s17;s18;s19;s20;s21;s22s23;s7s8s10s11;s3s8;d7;d8;s4s12;s5s13;s6s14;s1;s2;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;4.3345,2.4925,0;2.5995,1.4976,0;4.367,13.4924,0;2.9696,2.8625,0;3.9645,1.1275,0;-1.7313,-1.0038,0;1.7313,-1.0038,0;-.866,3.5104,0;4.3375,3.4925,0;4.364,12.4924,0;4.3404,4.4925,0;4.3611,11.4924,0;4.3434,5.4925,0;4.3581,10.4924,0;4.3463,6.4925,0;4.3552,9.4924,0;4.3493,7.4925,0;4.3522,8.4924,0;3.467,1.995,0;1.735,2.0001,0;5.1991,1.9899,0;2.5966,.4976,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;4.867,13.4909,0;3.867,13.4939,0;4.3685,13.9924,0;3.4033,3.1113,0;2.5358,2.6138,0;2.7209,3.2963,0;3.5307,.8788,0;4.3982,1.3763,0;4.2132,.6938,0;-1.2313,-1.003,0;-2.2313,-1.0045,0;-1.7306,-1.5038,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;4.8375,3.491,0;3.8375,3.4939,0;3.864,12.4939,0;4.864,12.491,0;4.8404,4.491,0;3.8404,4.4939,0;3.8611,11.4939,0;4.8611,11.491,0;4.8434,5.491,0;3.8434,5.4939,0;3.8581,10.4939,0;4.8581,10.491,0;4.8463,6.491,0;3.8463,6.4939,0;3.8552,9.4939,0;4.8552,9.491,0;4.8493,7.491,0;3.8493,7.4939,0;3.8522,8.4939,0;4.8522,8.491,0;1.7365,2.5001,0;

Duplicates CHEMBL101489

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101489.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101489.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101489.sdf

Formula	C₂₅H₄₁NO₅
MW	435.6
InChIKey	IBABLALBTRLAOY-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	31
Number_Rings	1
Number_Bonds	72
Rotat_Bonds	17
Unbranched_Chain	11
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	6.59
logP	6.2401
PSA	73.86
MR	127.469
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-236.73456
PM7_Total_Energy_ev	-5287.54302
PM7_Electronic_Energy_ev	-52906.90576
PM7_Dipole_Debye	3.24768
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.229
PM7_LUMO_Energy_ev	0.076
PM7_COSMO_Area_square_ang	446.63
PM7_COSMO_Volue_cubic_ang	601.88
PM7_Electron_Affinity_ev	-0.076
PM7_Ionization_Energy_ev	8.229
PM7_Energy_Gap_ev	8.305
PM7_Global_Hardness_ev	4.1525
PM7_Global_Softness_ev	0.2408187838651415
PM7_Chemical_Potential_ev	-4.0765
PM7_Electronigativity_ev	4.0765
PM7_Back_Donation_Energy_ev	-1.038125
PM7_Electrophilicity_ev	2.0009454846478025
OPENEYE_Name	2,2-dimethyl-3-oxo-~{N}-(2,4,6-trimethoxyphenyl)tetradecanamide
SMILES	c1c(cc(c(c1OC)NC(=O)C(C(=O)CCCCCCCCCCC)(C)C)OC)OC
Canonical_SMILES	CCCCCCCCCCCC(=O)C(C(=O)Nc1c(OC)cc(cc1OC)OC)(C)C
InChI	1/C25H41NO5/c1-7-8-9-10-11-12-13-14-15-16-22(27)25(2,3)24(28)26-23-20(30-5)17-19(29-4)18-21(23)31-6/h17-18H,7-16H2,1-6H3,(H,26,28)/f/h26H
InChI_3D	1S/C25H41NO5/c1-7-8-9-10-11-12-13-14-15-16-22(27)25(2,3)24(28)26-23-20(30-5)17-19(29-4)18-21(23)31-6/h17-18H,7-16H2,1-6H3,(H,26,28)
AuxInfo	1/1/N:9,10,11,12,13,14,16,18,20,22,24,23,21,19,17,15,1,2,4,5,6,7,3,8,25,26,27,28,29,30,31/E:(2,3)(5,6)(17,18)(20,21)(30,31)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;;;;;;;s7;s9;s15;s16;s17;s18;s19;s20;s21;s22s23;s7s8s10s11;s3s8;d7;d8;s4s12;s5s13;s6s14;s1;s2;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;4.3345,2.4925,0;2.5995,1.4976,0;4.367,13.4924,0;2.9696,2.8625,0;3.9645,1.1275,0;-1.7313,-1.0038,0;1.7313,-1.0038,0;-.866,3.5104,0;4.3375,3.4925,0;4.364,12.4924,0;4.3404,4.4925,0;4.3611,11.4924,0;4.3434,5.4925,0;4.3581,10.4924,0;4.3463,6.4925,0;4.3552,9.4924,0;4.3493,7.4925,0;4.3522,8.4924,0;3.467,1.995,0;1.735,2.0001,0;5.1991,1.9899,0;2.5966,.4976,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;4.867,13.4909,0;3.867,13.4939,0;4.3685,13.9924,0;3.4033,3.1113,0;2.5358,2.6138,0;2.7209,3.2963,0;3.5307,.8788,0;4.3982,1.3763,0;4.2132,.6938,0;-1.2313,-1.003,0;-2.2313,-1.0045,0;-1.7306,-1.5038,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;4.8375,3.491,0;3.8375,3.4939,0;3.864,12.4939,0;4.864,12.491,0;4.8404,4.491,0;3.8404,4.4939,0;3.8611,11.4939,0;4.8611,11.491,0;4.8434,5.491,0;3.8434,5.4939,0;3.8581,10.4939,0;4.8581,10.491,0;4.8463,6.491,0;3.8463,6.4939,0;3.8552,9.4939,0;4.8552,9.491,0;4.8493,7.491,0;3.8493,7.4939,0;3.8522,8.4939,0;4.8522,8.491,0;1.7365,2.5001,0;
Duplicates	CHEMBL101489
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101489.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101489.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101489.sdf