CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100889_t1 (933)

Formula C₂₅H₄₁NO₂

MW 387.6

InChIKey XIGCGDRZJDZTLA-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 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 8.36

logP 7.9176

PSA 49.33

MR 123.89

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.56435

PM7_Total_Energy_ev -4402.6596

PM7_Electronic_Energy_ev -39710.20649

PM7_Dipole_Debye 6.7952

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.457

PM7_LUMO_Energy_ev -0.005

PM7_COSMO_Area_square_ang 480.25

PM7_COSMO_Volue_cubic_ang 546.59

PM7_Electron_Affinity_ev 0.005

PM7_Ionization_Energy_ev 8.457

PM7_Energy_Gap_ev 8.452

PM7_Global_Hardness_ev 4.226

PM7_Global_Softness_ev 0.23663038334122102

PM7_Chemical_Potential_ev -4.231

PM7_Electronigativity_ev 4.231

PM7_Back_Donation_Energy_ev -1.0565

PM7_Electrophilicity_ev 2.1180029578797916

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

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

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

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/h14,16-20,27H,6-13,15H2,1-5H3,(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/h14,16-20,27H,6-13,15H2,1-5H3,(H,26,28)/b21-18-

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;;;;;;;;w7s8;s7;s9;s15;s16;s17;s18;s19;s20;s21s22;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;s25;s26;s27;/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;-10.3923,.7604,0;-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;-9.5263,1.2604,0;-3.4641,4.7604,0;-8.6603,1.7604,0;-4.3301,4.2604,0;-7.7942,2.2604,0;-5.1962,3.7604,0;-6.9282,2.7604,0;-6.0622,3.2604,0;-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;-10.1423,.3274,0;-10.6423,1.1934,0;-10.8253,.5104,0;-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;-9.7763,1.6934,0;-9.2763,.8274,0;-3.2141,4.3274,0;-3.7141,5.1934,0;-8.9103,2.1934,0;-8.4103,1.3274,0;-4.0801,3.8274,0;-4.5801,4.6934,0;-8.0442,2.6934,0;-7.5442,1.8274,0;-4.9462,3.3274,0;-5.4462,4.1934,0;-7.1782,3.1934,0;-6.6782,2.3274,0;-5.8122,2.8274,0;-6.3122,3.6934,0;-1.4863,2.4339,0;2.1369,2.807,0;.433,4.0104,0;-1.299,7.0104,0;

Duplicates CHEMBL100889_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100889_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100889_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100889_t1.sdf

Formula	C₂₅H₄₁NO₂
MW	387.6
InChIKey	XIGCGDRZJDZTLA-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	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	8.36
logP	7.9176
PSA	49.33
MR	123.89
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.56435
PM7_Total_Energy_ev	-4402.6596
PM7_Electronic_Energy_ev	-39710.20649
PM7_Dipole_Debye	6.7952
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.457
PM7_LUMO_Energy_ev	-0.005
PM7_COSMO_Area_square_ang	480.25
PM7_COSMO_Volue_cubic_ang	546.59
PM7_Electron_Affinity_ev	0.005
PM7_Ionization_Energy_ev	8.457
PM7_Energy_Gap_ev	8.452
PM7_Global_Hardness_ev	4.226
PM7_Global_Softness_ev	0.23663038334122102
PM7_Chemical_Potential_ev	-4.231
PM7_Electronigativity_ev	4.231
PM7_Back_Donation_Energy_ev	-1.0565
PM7_Electrophilicity_ev	2.1180029578797916
OPENEYE_Name	(~{Z})-~{N}-(2,6-diisopropylphenyl)-3-hydroxy-tridec-2-enamide
SMILES	c1cc(c(c(c1)C(C)C)NC(=O)C=C(CCCCCCCCCC)O)C(C)C
Canonical_SMILES	CCCCCCCCCC/C(=C/C(=O)Nc1c(cccc1C(C)C)C(C)C)/O
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/h14,16-20,27H,6-13,15H2,1-5H3,(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/h14,16-20,27H,6-13,15H2,1-5H3,(H,26,28)/b21-18-
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;;;;;;;;w7s8;s7;s9;s15;s16;s17;s18;s19;s20;s21s22;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;s25;s26;s27;/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;-10.3923,.7604,0;-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;-9.5263,1.2604,0;-3.4641,4.7604,0;-8.6603,1.7604,0;-4.3301,4.2604,0;-7.7942,2.2604,0;-5.1962,3.7604,0;-6.9282,2.7604,0;-6.0622,3.2604,0;-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;-10.1423,.3274,0;-10.6423,1.1934,0;-10.8253,.5104,0;-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;-9.7763,1.6934,0;-9.2763,.8274,0;-3.2141,4.3274,0;-3.7141,5.1934,0;-8.9103,2.1934,0;-8.4103,1.3274,0;-4.0801,3.8274,0;-4.5801,4.6934,0;-8.0442,2.6934,0;-7.5442,1.8274,0;-4.9462,3.3274,0;-5.4462,4.1934,0;-7.1782,3.1934,0;-6.6782,2.3274,0;-5.8122,2.8274,0;-6.3122,3.6934,0;-1.4863,2.4339,0;2.1369,2.807,0;.433,4.0104,0;-1.299,7.0104,0;
Duplicates	CHEMBL100889_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100889_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100889_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100889_t1.sdf