CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101517_t0 (1606)

Formula C₂₅H₄₁NO₃

MW 403.6

InChIKey ROLYUIWFPJVSNZ-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 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.38

logP 6.4073

PSA 66.4

MR 124.154

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.50982

PM7_Total_Energy_ev -4698.11839

PM7_Electronic_Energy_ev -46970.7865

PM7_Dipole_Debye 4.38403

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.842

PM7_LUMO_Energy_ev 0.084

PM7_COSMO_Area_square_ang 408.18

PM7_COSMO_Volue_cubic_ang 578.72

PM7_Electron_Affinity_ev -0.084

PM7_Ionization_Energy_ev 8.842

PM7_Energy_Gap_ev 8.926

PM7_Global_Hardness_ev 4.463

PM7_Global_Softness_ev 0.22406453058480844

PM7_Chemical_Potential_ev -4.379

PM7_Electronigativity_ev 4.379

PM7_Back_Donation_Energy_ev -1.11575

PM7_Electrophilicity_ev 2.1482904996639034

OPENEYE_Name ~{N}-(2,6-diisopropylphenyl)-13-hydroxy-3-oxo-tridecanamide

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

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

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/h13,15-16,19-20,27H,5-12,14,17-18H2,1-4H3,(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/h13,15-16,19-20,27H,5-12,14,17-18H2,1-4H3,(H,26,29)

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;;;;;;;s7s8;s7;s14;s15;s16;s17;s18;s19;s20;s21;s22;s4s9s10;s5s11s12;s6s8;d7;d8;s23;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;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;-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;-2.5981,7.2604,0;-3.4641,7.7604,0;-4.3301,8.2604,0;-5.1962,8.7604,0;-6.0622,9.2604,0;-6.9282,9.7604,0;-7.7942,10.2604,0;-8.6603,10.7604,0;-9.5263,11.2604,0;-2.3856,2.3732,0;2.3856,2.3732,0;0,3.7604,0;0,6.7604,0;-1.7321,3.7604,0;-10.3923,11.7604,0;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;-.366,5.2604,0;-1.366,5.2604,0;-1.9821,6.3274,0;-1.4821,7.1934,0;-2.8481,6.8274,0;-2.3481,7.6934,0;-3.7141,7.3274,0;-3.2141,8.1934,0;-4.5801,7.8274,0;-4.0801,8.6934,0;-5.4462,8.3274,0;-4.9462,9.1934,0;-6.3122,8.8274,0;-5.8122,9.6934,0;-7.1782,9.3274,0;-6.6782,10.1934,0;-8.0442,9.8274,0;-7.5442,10.6934,0;-8.9103,10.3274,0;-8.4103,11.1934,0;-9.7763,10.8274,0;-9.2763,11.6934,0;-2.1369,2.807,0;2.1369,2.807,0;.433,4.0104,0;-10.8253,11.5104,0;

Duplicates CHEMBL101517_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101517_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101517_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101517_t0.sdf

Formula	C₂₅H₄₁NO₃
MW	403.6
InChIKey	ROLYUIWFPJVSNZ-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	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.38
logP	6.4073
PSA	66.4
MR	124.154
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.50982
PM7_Total_Energy_ev	-4698.11839
PM7_Electronic_Energy_ev	-46970.7865
PM7_Dipole_Debye	4.38403
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.842
PM7_LUMO_Energy_ev	0.084
PM7_COSMO_Area_square_ang	408.18
PM7_COSMO_Volue_cubic_ang	578.72
PM7_Electron_Affinity_ev	-0.084
PM7_Ionization_Energy_ev	8.842
PM7_Energy_Gap_ev	8.926
PM7_Global_Hardness_ev	4.463
PM7_Global_Softness_ev	0.22406453058480844
PM7_Chemical_Potential_ev	-4.379
PM7_Electronigativity_ev	4.379
PM7_Back_Donation_Energy_ev	-1.11575
PM7_Electrophilicity_ev	2.1482904996639034
OPENEYE_Name	~{N}-(2,6-diisopropylphenyl)-13-hydroxy-3-oxo-tridecanamide
SMILES	c1cc(c(c(c1)C(C)C)NC(=O)CC(=O)CCCCCCCCCCO)C(C)C
Canonical_SMILES	OCCCCCCCCCCC(=O)CC(=O)Nc1c(cccc1C(C)C)C(C)C
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/h13,15-16,19-20,27H,5-12,14,17-18H2,1-4H3,(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/h13,15-16,19-20,27H,5-12,14,17-18H2,1-4H3,(H,26,29)
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;;;;;;;s7s8;s7;s14;s15;s16;s17;s18;s19;s20;s21;s22;s4s9s10;s5s11s12;s6s8;d7;d8;s23;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;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;-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;-2.5981,7.2604,0;-3.4641,7.7604,0;-4.3301,8.2604,0;-5.1962,8.7604,0;-6.0622,9.2604,0;-6.9282,9.7604,0;-7.7942,10.2604,0;-8.6603,10.7604,0;-9.5263,11.2604,0;-2.3856,2.3732,0;2.3856,2.3732,0;0,3.7604,0;0,6.7604,0;-1.7321,3.7604,0;-10.3923,11.7604,0;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;-.366,5.2604,0;-1.366,5.2604,0;-1.9821,6.3274,0;-1.4821,7.1934,0;-2.8481,6.8274,0;-2.3481,7.6934,0;-3.7141,7.3274,0;-3.2141,8.1934,0;-4.5801,7.8274,0;-4.0801,8.6934,0;-5.4462,8.3274,0;-4.9462,9.1934,0;-6.3122,8.8274,0;-5.8122,9.6934,0;-7.1782,9.3274,0;-6.6782,10.1934,0;-8.0442,9.8274,0;-7.5442,10.6934,0;-8.9103,10.3274,0;-8.4103,11.1934,0;-9.7763,10.8274,0;-9.2763,11.6934,0;-2.1369,2.807,0;2.1369,2.807,0;.433,4.0104,0;-10.8253,11.5104,0;
Duplicates	CHEMBL101517_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101517_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101517_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101517_t0.sdf