CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102026_t0 (2185)

Formula C₂₈H₄₇NO₂

MW 429.68

InChIKey NFBCWKGHSOJOFD-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 31

Number_Rings 1

Number_Bonds 78

Rotat_Bonds 18

Unbranched_Chain 13

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 9.25

logP 8.6052

PSA 46.17

MR 137.413

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -159.45753

PM7_Total_Energy_ev -4852.8727

PM7_Electronic_Energy_ev -51237.55701

PM7_Dipole_Debye 5.46946

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.783

PM7_LUMO_Energy_ev 0.146

PM7_COSMO_Area_square_ang 454.09

PM7_COSMO_Volue_cubic_ang 629.16

PM7_Electron_Affinity_ev -0.146

PM7_Ionization_Energy_ev 8.783

PM7_Energy_Gap_ev 8.929

PM7_Global_Hardness_ev 4.4645

PM7_Global_Softness_ev 0.22398924851607122

PM7_Chemical_Potential_ev -4.3185

PM7_Electronigativity_ev 4.3185

PM7_Back_Donation_Energy_ev -1.116125

PM7_Electrophilicity_ev 2.0886372774106845

OPENEYE_Name ~{N}-(2,6-diisopropylphenyl)-3-oxo-hexadecanamide

SMILES c1cc(c(c(c1)C(C)C)NC(=O)CC(=O)CCCCCCCCCCCCC)C(C)C

Canonical_SMILES CCCCCCCCCCCCCC(=O)CC(=O)Nc1c(cccc1C(C)C)C(C)C

InChI 1/C28H47NO2/c1-6-7-8-9-10-11-12-13-14-15-16-18-24(30)21-27(31)29-28-25(22(2)3)19-17-20-26(28)23(4)5/h17,19-20,22-23H,6-16,18,21H2,1-5H3,(H,29,31)/f/h29H

InChI_3D 1S/C28H47NO2/c1-6-7-8-9-10-11-12-13-14-15-16-18-24(30)21-27(31)29-28-25(22(2)3)19-17-20-26(28)23(4)5/h17,19-20,22-23H,6-16,18,21H2,1-5H3,(H,29,31)

AuxInfo 1/1/N:9,10,11,12,13,16,18,20,22,24,26,25,23,21,19,17,1,15,2,3,14,27,28,7,4,5,8,6,29,30,31/E:(2,3,4,5)(19,20)(22,23)(25,26)/F:m/E:m/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;s7s8;s7;s9;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24s25;s4s10s11;s5s12s13;s6s8;d7;d8;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,6.2604,0;-.866,4.2604,0;-12.1244,12.7604,0;-2.8831,1.5057,0;-3.2531,2.8707,0;2.8831,1.5057,0;3.2531,2.8707,0;-.866,5.2604,0;-1.7321,6.7604,0;-11.2583,12.2604,0;-2.5981,7.2604,0;-10.3923,11.7604,0;-3.4641,7.7604,0;-9.5263,11.2604,0;-4.3301,8.2604,0;-8.6603,10.7604,0;-5.1962,8.7604,0;-7.7942,10.2604,0;-6.0622,9.2604,0;-6.9282,9.7604,0;-2.3856,2.3732,0;2.3856,2.3732,0;0,3.7604,0;0,6.7604,0;-1.7321,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-12.3744,12.3274,0;-11.8744,13.1934,0;-12.5574,13.0104,0;-3.3168,1.7544,0;-2.4493,1.257,0;-3.1318,1.072,0;-3.5018,2.4369,0;-3.0044,3.3044,0;-3.6869,3.1194,0;3.3168,1.7544,0;2.4493,1.257,0;3.1318,1.072,0;3.0044,3.3044,0;3.5018,2.4369,0;3.6869,3.1194,0;-.366,5.2604,0;-1.366,5.2604,0;-1.9821,6.3274,0;-1.4821,7.1934,0;-11.0083,12.6934,0;-11.5083,11.8274,0;-2.8481,6.8274,0;-2.3481,7.6934,0;-10.1423,12.1934,0;-10.6423,11.3274,0;-3.7141,7.3274,0;-3.2141,8.1934,0;-9.2763,11.6934,0;-9.7763,10.8274,0;-4.5801,7.8274,0;-4.0801,8.6934,0;-8.4103,11.1934,0;-8.9103,10.3274,0;-5.4462,8.3274,0;-4.9462,9.1934,0;-7.5442,10.6934,0;-8.0442,9.8274,0;-6.3122,8.8274,0;-5.8122,9.6934,0;-6.6782,10.1934,0;-7.1782,9.3274,0;-2.1369,2.807,0;2.1369,2.807,0;.433,4.0104,0;

Duplicates CHEMBL102026_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102026_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102026_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102026_t0.sdf

Formula	C₂₈H₄₇NO₂
MW	429.68
InChIKey	NFBCWKGHSOJOFD-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	31
Number_Rings	1
Number_Bonds	78
Rotat_Bonds	18
Unbranched_Chain	13
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	9.25
logP	8.6052
PSA	46.17
MR	137.413
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-159.45753
PM7_Total_Energy_ev	-4852.8727
PM7_Electronic_Energy_ev	-51237.55701
PM7_Dipole_Debye	5.46946
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.783
PM7_LUMO_Energy_ev	0.146
PM7_COSMO_Area_square_ang	454.09
PM7_COSMO_Volue_cubic_ang	629.16
PM7_Electron_Affinity_ev	-0.146
PM7_Ionization_Energy_ev	8.783
PM7_Energy_Gap_ev	8.929
PM7_Global_Hardness_ev	4.4645
PM7_Global_Softness_ev	0.22398924851607122
PM7_Chemical_Potential_ev	-4.3185
PM7_Electronigativity_ev	4.3185
PM7_Back_Donation_Energy_ev	-1.116125
PM7_Electrophilicity_ev	2.0886372774106845
OPENEYE_Name	~{N}-(2,6-diisopropylphenyl)-3-oxo-hexadecanamide
SMILES	c1cc(c(c(c1)C(C)C)NC(=O)CC(=O)CCCCCCCCCCCCC)C(C)C
Canonical_SMILES	CCCCCCCCCCCCCC(=O)CC(=O)Nc1c(cccc1C(C)C)C(C)C
InChI	1/C28H47NO2/c1-6-7-8-9-10-11-12-13-14-15-16-18-24(30)21-27(31)29-28-25(22(2)3)19-17-20-26(28)23(4)5/h17,19-20,22-23H,6-16,18,21H2,1-5H3,(H,29,31)/f/h29H
InChI_3D	1S/C28H47NO2/c1-6-7-8-9-10-11-12-13-14-15-16-18-24(30)21-27(31)29-28-25(22(2)3)19-17-20-26(28)23(4)5/h17,19-20,22-23H,6-16,18,21H2,1-5H3,(H,29,31)
AuxInfo	1/1/N:9,10,11,12,13,16,18,20,22,24,26,25,23,21,19,17,1,15,2,3,14,27,28,7,4,5,8,6,29,30,31/E:(2,3,4,5)(19,20)(22,23)(25,26)/F:m/E:m/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;s7s8;s7;s9;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24s25;s4s10s11;s5s12s13;s6s8;d7;d8;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,6.2604,0;-.866,4.2604,0;-12.1244,12.7604,0;-2.8831,1.5057,0;-3.2531,2.8707,0;2.8831,1.5057,0;3.2531,2.8707,0;-.866,5.2604,0;-1.7321,6.7604,0;-11.2583,12.2604,0;-2.5981,7.2604,0;-10.3923,11.7604,0;-3.4641,7.7604,0;-9.5263,11.2604,0;-4.3301,8.2604,0;-8.6603,10.7604,0;-5.1962,8.7604,0;-7.7942,10.2604,0;-6.0622,9.2604,0;-6.9282,9.7604,0;-2.3856,2.3732,0;2.3856,2.3732,0;0,3.7604,0;0,6.7604,0;-1.7321,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-12.3744,12.3274,0;-11.8744,13.1934,0;-12.5574,13.0104,0;-3.3168,1.7544,0;-2.4493,1.257,0;-3.1318,1.072,0;-3.5018,2.4369,0;-3.0044,3.3044,0;-3.6869,3.1194,0;3.3168,1.7544,0;2.4493,1.257,0;3.1318,1.072,0;3.0044,3.3044,0;3.5018,2.4369,0;3.6869,3.1194,0;-.366,5.2604,0;-1.366,5.2604,0;-1.9821,6.3274,0;-1.4821,7.1934,0;-11.0083,12.6934,0;-11.5083,11.8274,0;-2.8481,6.8274,0;-2.3481,7.6934,0;-10.1423,12.1934,0;-10.6423,11.3274,0;-3.7141,7.3274,0;-3.2141,8.1934,0;-9.2763,11.6934,0;-9.7763,10.8274,0;-4.5801,7.8274,0;-4.0801,8.6934,0;-8.4103,11.1934,0;-8.9103,10.3274,0;-5.4462,8.3274,0;-4.9462,9.1934,0;-7.5442,10.6934,0;-8.0442,9.8274,0;-6.3122,8.8274,0;-5.8122,9.6934,0;-6.6782,10.1934,0;-7.1782,9.3274,0;-2.1369,2.807,0;2.1369,2.807,0;.433,4.0104,0;
Duplicates	CHEMBL102026_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102026_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102026_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102026_t0.sdf