CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101517_t1 (1607)

Formula C₂₅H₄₁NO₃

MW 403.6

InChIKey HXNBVNACEFGRTO-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 29

Number_Rings 1

Number_Bonds 70

Rotat_Bonds 17

Unbranched_Chain 11

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.97

logP 6.89

PSA 69.56

MR 125.051

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -169.45832

PM7_Total_Energy_ev -4697.74139

PM7_Electronic_Energy_ev -44309.82412

PM7_Dipole_Debye 6.647

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.552

PM7_LUMO_Energy_ev -0.064

PM7_COSMO_Area_square_ang 454.52

PM7_COSMO_Volue_cubic_ang 566.97

PM7_Electron_Affinity_ev 0.064

PM7_Ionization_Energy_ev 8.552

PM7_Energy_Gap_ev 8.488

PM7_Global_Hardness_ev 4.244

PM7_Global_Softness_ev 0.235626767200754

PM7_Chemical_Potential_ev -4.308

PM7_Electronigativity_ev 4.308

PM7_Back_Donation_Energy_ev -1.061

PM7_Electrophilicity_ev 2.186482563619227

OPENEYE_Name (~{Z})-~{N}-(2,6-diisopropylphenyl)-3,13-dihydroxy-tridec-2-enamide

SMILES c1cc(c(c(c1)C(C)C)NC(=O)C=C(CCCCCCCCCCO)O)C(C)C

Canonical_SMILES OCCCCCCCCCC/C(=C/C(=O)Nc1c(cccc1C(C)C)C(C)C)/O

InChI 1/C25H41NO3/c1-19(2)22-15-13-16-23(20(3)4)25(22)26-24(29)18-21(28)14-11-9-7-5-6-8-10-12-17-27/h13,15-16,18-20,27-28H,5-12,14,17H2,1-4H3,(H,26,29)/f/h26H

InChI_3D 1S/C25H41NO3/c1-19(2)22-15-13-16-23(20(3)4)25(22)26-24(29)18-21(28)14-11-9-7-5-6-8-10-12-17-27/h13,15-16,18-20,27-28H,5-12,14,17H2,1-4H3,(H,26,29)/b21-18-

AuxInfo 1/1/N:9,10,11,12,18,19,17,20,16,21,15,22,1,14,2,3,23,13,24,25,7,4,5,8,6,26,29,27,28/E:(1,2,3,4)(15,16)(19,20)(22,23)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;w7s8;s7;s14;s15;s16;s17;s18;s19;s20;s21;s22;s4s9s10;s5s11s12;s6s8;s7;d8;s23;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s29;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.7321,5.7604,0;-.866,4.2604,0;-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;-1.7321,7.7604,0;-1.7321,8.7604,0;-1.7321,9.7604,0;-1.7321,10.7604,0;-1.7321,11.7604,0;-1.7321,12.7604,0;-1.7321,13.7604,0;-1.7321,14.7604,0;-1.7321,15.7604,0;-2.3856,2.3732,0;2.3856,2.3732,0;0,3.7604,0;-2.5981,5.2604,0;-1.7321,3.7604,0;-1.7321,16.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-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;-.433,5.5104,0;-1.2321,6.7604,0;-2.2321,6.7604,0;-1.2321,7.7604,0;-2.2321,7.7604,0;-1.2321,8.7604,0;-2.2321,8.7604,0;-1.2321,9.7604,0;-2.2321,9.7604,0;-1.2321,10.7604,0;-2.2321,10.7604,0;-1.2321,11.7604,0;-2.2321,11.7604,0;-1.2321,12.7604,0;-2.2321,12.7604,0;-1.2321,13.7604,0;-2.2321,13.7604,0;-1.2321,14.7604,0;-2.2321,14.7604,0;-1.2321,15.7604,0;-2.2321,15.7604,0;-2.1369,2.807,0;2.1369,2.807,0;.433,4.0104,0;-2.5981,4.7604,0;-1.299,17.0104,0;

Duplicates CHEMBL101517_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101517_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101517_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101517_t1.sdf

Formula	C₂₅H₄₁NO₃
MW	403.6
InChIKey	HXNBVNACEFGRTO-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	29
Number_Rings	1
Number_Bonds	70
Rotat_Bonds	17
Unbranched_Chain	11
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.97
logP	6.89
PSA	69.56
MR	125.051
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-169.45832
PM7_Total_Energy_ev	-4697.74139
PM7_Electronic_Energy_ev	-44309.82412
PM7_Dipole_Debye	6.647
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.552
PM7_LUMO_Energy_ev	-0.064
PM7_COSMO_Area_square_ang	454.52
PM7_COSMO_Volue_cubic_ang	566.97
PM7_Electron_Affinity_ev	0.064
PM7_Ionization_Energy_ev	8.552
PM7_Energy_Gap_ev	8.488
PM7_Global_Hardness_ev	4.244
PM7_Global_Softness_ev	0.235626767200754
PM7_Chemical_Potential_ev	-4.308
PM7_Electronigativity_ev	4.308
PM7_Back_Donation_Energy_ev	-1.061
PM7_Electrophilicity_ev	2.186482563619227
OPENEYE_Name	(~{Z})-~{N}-(2,6-diisopropylphenyl)-3,13-dihydroxy-tridec-2-enamide
SMILES	c1cc(c(c(c1)C(C)C)NC(=O)C=C(CCCCCCCCCCO)O)C(C)C
Canonical_SMILES	OCCCCCCCCCC/C(=C/C(=O)Nc1c(cccc1C(C)C)C(C)C)/O
InChI	1/C25H41NO3/c1-19(2)22-15-13-16-23(20(3)4)25(22)26-24(29)18-21(28)14-11-9-7-5-6-8-10-12-17-27/h13,15-16,18-20,27-28H,5-12,14,17H2,1-4H3,(H,26,29)/f/h26H
InChI_3D	1S/C25H41NO3/c1-19(2)22-15-13-16-23(20(3)4)25(22)26-24(29)18-21(28)14-11-9-7-5-6-8-10-12-17-27/h13,15-16,18-20,27-28H,5-12,14,17H2,1-4H3,(H,26,29)/b21-18-
AuxInfo	1/1/N:9,10,11,12,18,19,17,20,16,21,15,22,1,14,2,3,23,13,24,25,7,4,5,8,6,26,29,27,28/E:(1,2,3,4)(15,16)(19,20)(22,23)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;w7s8;s7;s14;s15;s16;s17;s18;s19;s20;s21;s22;s4s9s10;s5s11s12;s6s8;s7;d8;s23;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s29;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.7321,5.7604,0;-.866,4.2604,0;-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;-1.7321,7.7604,0;-1.7321,8.7604,0;-1.7321,9.7604,0;-1.7321,10.7604,0;-1.7321,11.7604,0;-1.7321,12.7604,0;-1.7321,13.7604,0;-1.7321,14.7604,0;-1.7321,15.7604,0;-2.3856,2.3732,0;2.3856,2.3732,0;0,3.7604,0;-2.5981,5.2604,0;-1.7321,3.7604,0;-1.7321,16.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-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;-.433,5.5104,0;-1.2321,6.7604,0;-2.2321,6.7604,0;-1.2321,7.7604,0;-2.2321,7.7604,0;-1.2321,8.7604,0;-2.2321,8.7604,0;-1.2321,9.7604,0;-2.2321,9.7604,0;-1.2321,10.7604,0;-2.2321,10.7604,0;-1.2321,11.7604,0;-2.2321,11.7604,0;-1.2321,12.7604,0;-2.2321,12.7604,0;-1.2321,13.7604,0;-2.2321,13.7604,0;-1.2321,14.7604,0;-2.2321,14.7604,0;-1.2321,15.7604,0;-2.2321,15.7604,0;-2.1369,2.807,0;2.1369,2.807,0;.433,4.0104,0;-2.5981,4.7604,0;-1.299,17.0104,0;
Duplicates	CHEMBL101517_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101517_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101517_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101517_t1.sdf