CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102026_t1 (2186)

Formula C₂₈H₄₇NO₂

MW 429.68

InChIKey FAZCFEYFWPDQIK-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 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 9.84

logP 9.0879

PSA 49.33

MR 138.311

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -147.33747

PM7_Total_Energy_ev -4852.50567

PM7_Electronic_Energy_ev -48258.61042

PM7_Dipole_Debye 6.52912

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.493

PM7_LUMO_Energy_ev -0.012

PM7_COSMO_Area_square_ang 504.13

PM7_COSMO_Volue_cubic_ang 626.02

PM7_Electron_Affinity_ev 0.012

PM7_Ionization_Energy_ev 8.493

PM7_Energy_Gap_ev 8.481

PM7_Global_Hardness_ev 4.2405

PM7_Global_Softness_ev 0.23582124749439926

PM7_Chemical_Potential_ev -4.2525

PM7_Electronigativity_ev 4.2525

PM7_Back_Donation_Energy_ev -1.060125

PM7_Electrophilicity_ev 2.1322669791298194

OPENEYE_Name (~{Z})-~{N}-(2,6-diisopropylphenyl)-3-hydroxy-hexadec-2-enamide

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

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

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/h17,19-23,30H,6-16,18H2,1-5H3,(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/h17,19-23,30H,6-16,18H2,1-5H3,(H,29,31)/b24-21-

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;;;;;;;;w7s8;s7;s9;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24s25;s4s10s11;s5s12s13;s6s8;s7;d8;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;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;s30;/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;-12.9904,-.7396,0;-2.2324,1.1326,0;-2.6025,2.4976,0;2.8831,1.5057,0;3.2531,2.8707,0;-.866,5.2604,0;-2.5981,5.2604,0;-12.1244,-.2396,0;-3.4641,4.7604,0;-11.2583,.2604,0;-4.3301,4.2604,0;-10.3923,.7604,0;-5.1962,3.7604,0;-9.5263,1.2604,0;-6.0622,3.2604,0;-8.6603,1.7604,0;-6.9282,2.7604,0;-7.7942,2.2604,0;-1.735,2.0001,0;2.3856,2.3732,0;0,3.7604,0;-1.7321,6.7604,0;-1.7321,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-12.7404,-1.1726,0;-13.2404,-.3066,0;-13.4234,-.9896,0;-2.6662,1.3814,0;-1.7987,.8839,0;-2.4812,.6989,0;-2.8512,2.0638,0;-2.3538,2.9313,0;-3.0362,2.7463,0;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;-2.3481,4.8274,0;-2.8481,5.6934,0;-12.3744,.1934,0;-11.8744,-.6726,0;-3.2141,4.3274,0;-3.7141,5.1934,0;-11.5083,.6934,0;-11.0083,-.1726,0;-4.0801,3.8274,0;-4.5801,4.6934,0;-10.6423,1.1934,0;-10.1423,.3274,0;-4.9462,3.3274,0;-5.4462,4.1934,0;-9.7763,1.6934,0;-9.2763,.8274,0;-5.8122,2.8274,0;-6.3122,3.6934,0;-8.9103,2.1934,0;-8.4103,1.3274,0;-6.6782,2.3274,0;-7.1782,3.1934,0;-8.0442,2.6934,0;-7.5442,1.8274,0;-1.4863,2.4339,0;2.1369,2.807,0;.433,4.0104,0;-1.299,7.0104,0;

Duplicates CHEMBL102026_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102026_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102026_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102026_t1.sdf

Formula	C₂₈H₄₇NO₂
MW	429.68
InChIKey	FAZCFEYFWPDQIK-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	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	9.84
logP	9.0879
PSA	49.33
MR	138.311
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-147.33747
PM7_Total_Energy_ev	-4852.50567
PM7_Electronic_Energy_ev	-48258.61042
PM7_Dipole_Debye	6.52912
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.493
PM7_LUMO_Energy_ev	-0.012
PM7_COSMO_Area_square_ang	504.13
PM7_COSMO_Volue_cubic_ang	626.02
PM7_Electron_Affinity_ev	0.012
PM7_Ionization_Energy_ev	8.493
PM7_Energy_Gap_ev	8.481
PM7_Global_Hardness_ev	4.2405
PM7_Global_Softness_ev	0.23582124749439926
PM7_Chemical_Potential_ev	-4.2525
PM7_Electronigativity_ev	4.2525
PM7_Back_Donation_Energy_ev	-1.060125
PM7_Electrophilicity_ev	2.1322669791298194
OPENEYE_Name	(~{Z})-~{N}-(2,6-diisopropylphenyl)-3-hydroxy-hexadec-2-enamide
SMILES	c1cc(c(c(c1)C(C)C)NC(=O)C=C(CCCCCCCCCCCCC)O)C(C)C
Canonical_SMILES	CCCCCCCCCCCCC/C(=C/C(=O)Nc1c(cccc1C(C)C)C(C)C)/O
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/h17,19-23,30H,6-16,18H2,1-5H3,(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/h17,19-23,30H,6-16,18H2,1-5H3,(H,29,31)/b24-21-
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;;;;;;;;w7s8;s7;s9;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24s25;s4s10s11;s5s12s13;s6s8;s7;d8;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;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;s30;/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;-12.9904,-.7396,0;-2.2324,1.1326,0;-2.6025,2.4976,0;2.8831,1.5057,0;3.2531,2.8707,0;-.866,5.2604,0;-2.5981,5.2604,0;-12.1244,-.2396,0;-3.4641,4.7604,0;-11.2583,.2604,0;-4.3301,4.2604,0;-10.3923,.7604,0;-5.1962,3.7604,0;-9.5263,1.2604,0;-6.0622,3.2604,0;-8.6603,1.7604,0;-6.9282,2.7604,0;-7.7942,2.2604,0;-1.735,2.0001,0;2.3856,2.3732,0;0,3.7604,0;-1.7321,6.7604,0;-1.7321,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-12.7404,-1.1726,0;-13.2404,-.3066,0;-13.4234,-.9896,0;-2.6662,1.3814,0;-1.7987,.8839,0;-2.4812,.6989,0;-2.8512,2.0638,0;-2.3538,2.9313,0;-3.0362,2.7463,0;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;-2.3481,4.8274,0;-2.8481,5.6934,0;-12.3744,.1934,0;-11.8744,-.6726,0;-3.2141,4.3274,0;-3.7141,5.1934,0;-11.5083,.6934,0;-11.0083,-.1726,0;-4.0801,3.8274,0;-4.5801,4.6934,0;-10.6423,1.1934,0;-10.1423,.3274,0;-4.9462,3.3274,0;-5.4462,4.1934,0;-9.7763,1.6934,0;-9.2763,.8274,0;-5.8122,2.8274,0;-6.3122,3.6934,0;-8.9103,2.1934,0;-8.4103,1.3274,0;-6.6782,2.3274,0;-7.1782,3.1934,0;-8.0442,2.6934,0;-7.5442,1.8274,0;-1.4863,2.4339,0;2.1369,2.807,0;.433,4.0104,0;-1.299,7.0104,0;
Duplicates	CHEMBL102026_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102026_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102026_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102026_t1.sdf