CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100889_t0 (932)

Formula C₂₅H₄₁NO₂

MW 387.6

InChIKey DMUKPDVDIQPXFA-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 28

Number_Rings 1

Number_Bonds 69

Rotat_Bonds 15

Unbranched_Chain 10

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 7.77

logP 7.4349

PSA 46.17

MR 122.992

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.33034

PM7_Total_Energy_ev -4403.19283

PM7_Electronic_Energy_ev -39439.75326

PM7_Dipole_Debye 4.02817

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.639

PM7_LUMO_Energy_ev 0.095

PM7_COSMO_Area_square_ang 480.89

PM7_COSMO_Volue_cubic_ang 547.78

PM7_Electron_Affinity_ev -0.095

PM7_Ionization_Energy_ev 8.639

PM7_Energy_Gap_ev 8.734

PM7_Global_Hardness_ev 4.367

PM7_Global_Softness_ev 0.2289901534234028

PM7_Chemical_Potential_ev -4.272

PM7_Electronigativity_ev 4.272

PM7_Back_Donation_Energy_ev -1.09175

PM7_Electrophilicity_ev 2.089533318067323

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

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

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

InChI 1/C25H41NO2/c1-6-7-8-9-10-11-12-13-15-21(27)18-24(28)26-25-22(19(2)3)16-14-17-23(25)20(4)5/h14,16-17,19-20H,6-13,15,18H2,1-5H3,(H,26,28)/f/h26H

InChI_3D 1S/C25H41NO2/c1-6-7-8-9-10-11-12-13-15-21(27)18-24(28)26-25-22(19(2)3)16-14-17-23(25)20(4)5/h14,16-17,19-20H,6-13,15,18H2,1-5H3,(H,26,28)

AuxInfo 1/1/N:9,10,11,12,13,16,18,20,22,23,21,19,17,1,15,2,3,14,24,25,7,4,5,8,6,26,27,28/E:(2,3,4,5)(16,17)(19,20)(22,23)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;s7s8;s7;s9;s15;s16;s17;s18;s19;s20;s21s22;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;s25;s26;/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;-9.5263,11.2604,0;-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;-8.6603,10.7604,0;-2.5981,7.2604,0;-7.7942,10.2604,0;-3.4641,7.7604,0;-6.9282,9.7604,0;-4.3301,8.2604,0;-6.0622,9.2604,0;-5.1962,8.7604,0;-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;-9.7763,10.8274,0;-9.2763,11.6934,0;-9.9593,11.5104,0;-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;-8.4103,11.1934,0;-8.9103,10.3274,0;-2.8481,6.8274,0;-2.3481,7.6934,0;-7.5442,10.6934,0;-8.0442,9.8274,0;-3.7141,7.3274,0;-3.2141,8.1934,0;-6.6782,10.1934,0;-7.1782,9.3274,0;-4.5801,7.8274,0;-4.0801,8.6934,0;-5.8122,9.6934,0;-6.3122,8.8274,0;-5.4462,8.3274,0;-4.9462,9.1934,0;-2.1369,2.807,0;2.1369,2.807,0;.433,4.0104,0;

Duplicates CHEMBL100889_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100889_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100889_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100889_t0.sdf

Formula	C₂₅H₄₁NO₂
MW	387.6
InChIKey	DMUKPDVDIQPXFA-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	28
Number_Rings	1
Number_Bonds	69
Rotat_Bonds	15
Unbranched_Chain	10
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	7.77
logP	7.4349
PSA	46.17
MR	122.992
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.33034
PM7_Total_Energy_ev	-4403.19283
PM7_Electronic_Energy_ev	-39439.75326
PM7_Dipole_Debye	4.02817
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.639
PM7_LUMO_Energy_ev	0.095
PM7_COSMO_Area_square_ang	480.89
PM7_COSMO_Volue_cubic_ang	547.78
PM7_Electron_Affinity_ev	-0.095
PM7_Ionization_Energy_ev	8.639
PM7_Energy_Gap_ev	8.734
PM7_Global_Hardness_ev	4.367
PM7_Global_Softness_ev	0.2289901534234028
PM7_Chemical_Potential_ev	-4.272
PM7_Electronigativity_ev	4.272
PM7_Back_Donation_Energy_ev	-1.09175
PM7_Electrophilicity_ev	2.089533318067323
OPENEYE_Name	~{N}-(2,6-diisopropylphenyl)-3-oxo-tridecanamide
SMILES	c1cc(c(c(c1)C(C)C)NC(=O)CC(=O)CCCCCCCCCC)C(C)C
Canonical_SMILES	CCCCCCCCCCC(=O)CC(=O)Nc1c(cccc1C(C)C)C(C)C
InChI	1/C25H41NO2/c1-6-7-8-9-10-11-12-13-15-21(27)18-24(28)26-25-22(19(2)3)16-14-17-23(25)20(4)5/h14,16-17,19-20H,6-13,15,18H2,1-5H3,(H,26,28)/f/h26H
InChI_3D	1S/C25H41NO2/c1-6-7-8-9-10-11-12-13-15-21(27)18-24(28)26-25-22(19(2)3)16-14-17-23(25)20(4)5/h14,16-17,19-20H,6-13,15,18H2,1-5H3,(H,26,28)
AuxInfo	1/1/N:9,10,11,12,13,16,18,20,22,23,21,19,17,1,15,2,3,14,24,25,7,4,5,8,6,26,27,28/E:(2,3,4,5)(16,17)(19,20)(22,23)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;s7s8;s7;s9;s15;s16;s17;s18;s19;s20;s21s22;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;s25;s26;/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;-9.5263,11.2604,0;-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;-8.6603,10.7604,0;-2.5981,7.2604,0;-7.7942,10.2604,0;-3.4641,7.7604,0;-6.9282,9.7604,0;-4.3301,8.2604,0;-6.0622,9.2604,0;-5.1962,8.7604,0;-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;-9.7763,10.8274,0;-9.2763,11.6934,0;-9.9593,11.5104,0;-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;-8.4103,11.1934,0;-8.9103,10.3274,0;-2.8481,6.8274,0;-2.3481,7.6934,0;-7.5442,10.6934,0;-8.0442,9.8274,0;-3.7141,7.3274,0;-3.2141,8.1934,0;-6.6782,10.1934,0;-7.1782,9.3274,0;-4.5801,7.8274,0;-4.0801,8.6934,0;-5.8122,9.6934,0;-6.3122,8.8274,0;-5.4462,8.3274,0;-4.9462,9.1934,0;-2.1369,2.807,0;2.1369,2.807,0;.433,4.0104,0;
Duplicates	CHEMBL100889_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100889_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100889_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100889_t0.sdf