CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189503 (103710)

Formula C₂₁H₃₀N₂O₃

MW 358.48

InChIKey BSTZJININODUKU-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 57

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.57

logP 4.0101

PSA 68.29

MR 103.228

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.42944

PM7_Total_Energy_ev -4243.51685

PM7_Electronic_Energy_ev -38382.15939

PM7_Dipole_Debye 3.04416

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.553

PM7_LUMO_Energy_ev -0.769

PM7_COSMO_Area_square_ang 360.95

PM7_COSMO_Volue_cubic_ang 480.44

PM7_Electron_Affinity_ev 0.769

PM7_Ionization_Energy_ev 9.553

PM7_Energy_Gap_ev 8.784

PM7_Global_Hardness_ev 4.392

PM7_Global_Softness_ev 0.22768670309653916

PM7_Chemical_Potential_ev -5.161

PM7_Electronigativity_ev 5.161

PM7_Back_Donation_Energy_ev -1.098

PM7_Electrophilicity_ev 3.032322518214936

OPENEYE_Name ethyl 2-[(1~{S},4~{S},5~{S})-5-isopropyl-2-methyl-4-[(pyridine-4-carbonylamino)methyl]cyclohex-2-en-1-yl]acetate

SMILES c1cnccc1C(=O)NCC2C=C(C(CC2C(C)C)CC(=O)OCC)C

Canonical_SMILES CCOC(=O)C[C@@H]1C[C@@H](C(C)C)[C@@H](C=C1C)CNC(=O)c1ccncc1

InChI 1/C21H30N2O3/c1-5-26-20(24)12-17-11-19(14(2)3)18(10-15(17)4)13-23-21(25)16-6-8-22-9-7-16/h6-10,14,17-19H,5,11-13H2,1-4H3,(H,23,25)/f/h23H

InChI_3D 1S/C21H30N2O3/c1-5-26-20(24)12-17-11-19(14(2)3)18(10-15(17)4)13-23-21(25)16-6-8-22-9-7-16/h6-10,14,17-19H,5,11-13H2,1-4H3,(H,23,25)/t17-,18-,19-/m0/s1

AuxInfo 1/1/N:15,16,17,14,20,1,2,3,4,6,10,18,19,21,7,5,12,11,13,9,8,22,23,25,24,26/E:(2,3)(6,7)(8,9)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;d6;s5;;;s6;s7s10;s10s11;s7;;;;s9s12;s11;s15;s13s16s17;s3d4;s8s19;d8;d9;s9s20;s1;s2;s3;s4;s6;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.1236,-4.0735,0;-.7656,-4.8402,0;0,-1,0;-.4363,-8.5315,0;.5614,-5.958,0;.866,-4.25,0;-.4282,-5.7815,0;1.2135,-5.1932,0;-1.7501,-4.6646,0;.4224,-11.0341,0;3.5951,-3.8182,0;3.2291,-5.1842,0;-.4333,-7.5315,0;.866,-2.5,0;.4254,-10.0341,0;2.7291,-4.3182,0;0,2.0104,0;.866,-1.5,0;-.866,-1.5,0;-1.3038,-9.029,0;.4283,-9.0341,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.2943,-3.6036,0;.9929,-6.2106,0;.3885,-6.4272,0;1.3583,-4.1622,0;-.9209,-5.8664,0;1.5334,-5.5775,0;-1.8379,-5.1568,0;-2.2423,-4.5768,0;-1.6623,-4.1724,0;.9224,-11.0355,0;-.0776,-11.0326,0;.4209,-11.5341,0;3.3451,-3.3852,0;3.8451,-4.2512,0;4.0281,-3.5682,0;2.796,-5.4342,0;3.6621,-4.9342,0;3.4791,-5.6172,0;-.9333,-7.5301,0;.0667,-7.533,0;.366,-2.5,0;1.366,-2.5,0;-.0746,-10.0326,0;.9253,-10.0355,0;2.4791,-3.8852,0;1.299,-1.25,0;

Duplicates ChEBI189503

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189503.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189503.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189503.sdf

Formula	C₂₁H₃₀N₂O₃
MW	358.48
InChIKey	BSTZJININODUKU-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	57
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.57
logP	4.0101
PSA	68.29
MR	103.228
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.42944
PM7_Total_Energy_ev	-4243.51685
PM7_Electronic_Energy_ev	-38382.15939
PM7_Dipole_Debye	3.04416
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.553
PM7_LUMO_Energy_ev	-0.769
PM7_COSMO_Area_square_ang	360.95
PM7_COSMO_Volue_cubic_ang	480.44
PM7_Electron_Affinity_ev	0.769
PM7_Ionization_Energy_ev	9.553
PM7_Energy_Gap_ev	8.784
PM7_Global_Hardness_ev	4.392
PM7_Global_Softness_ev	0.22768670309653916
PM7_Chemical_Potential_ev	-5.161
PM7_Electronigativity_ev	5.161
PM7_Back_Donation_Energy_ev	-1.098
PM7_Electrophilicity_ev	3.032322518214936
OPENEYE_Name	ethyl 2-[(1~{S},4~{S},5~{S})-5-isopropyl-2-methyl-4-[(pyridine-4-carbonylamino)methyl]cyclohex-2-en-1-yl]acetate
SMILES	c1cnccc1C(=O)NCC2C=C(C(CC2C(C)C)CC(=O)OCC)C
Canonical_SMILES	CCOC(=O)C[C@@H]1C[C@@H](C(C)C)[C@@H](C=C1C)CNC(=O)c1ccncc1
InChI	1/C21H30N2O3/c1-5-26-20(24)12-17-11-19(14(2)3)18(10-15(17)4)13-23-21(25)16-6-8-22-9-7-16/h6-10,14,17-19H,5,11-13H2,1-4H3,(H,23,25)/f/h23H
InChI_3D	1S/C21H30N2O3/c1-5-26-20(24)12-17-11-19(14(2)3)18(10-15(17)4)13-23-21(25)16-6-8-22-9-7-16/h6-10,14,17-19H,5,11-13H2,1-4H3,(H,23,25)/t17-,18-,19-/m0/s1
AuxInfo	1/1/N:15,16,17,14,20,1,2,3,4,6,10,18,19,21,7,5,12,11,13,9,8,22,23,25,24,26/E:(2,3)(6,7)(8,9)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;d6;s5;;;s6;s7s10;s10s11;s7;;;;s9s12;s11;s15;s13s16s17;s3d4;s8s19;d8;d9;s9s20;s1;s2;s3;s4;s6;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.1236,-4.0735,0;-.7656,-4.8402,0;0,-1,0;-.4363,-8.5315,0;.5614,-5.958,0;.866,-4.25,0;-.4282,-5.7815,0;1.2135,-5.1932,0;-1.7501,-4.6646,0;.4224,-11.0341,0;3.5951,-3.8182,0;3.2291,-5.1842,0;-.4333,-7.5315,0;.866,-2.5,0;.4254,-10.0341,0;2.7291,-4.3182,0;0,2.0104,0;.866,-1.5,0;-.866,-1.5,0;-1.3038,-9.029,0;.4283,-9.0341,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.2943,-3.6036,0;.9929,-6.2106,0;.3885,-6.4272,0;1.3583,-4.1622,0;-.9209,-5.8664,0;1.5334,-5.5775,0;-1.8379,-5.1568,0;-2.2423,-4.5768,0;-1.6623,-4.1724,0;.9224,-11.0355,0;-.0776,-11.0326,0;.4209,-11.5341,0;3.3451,-3.3852,0;3.8451,-4.2512,0;4.0281,-3.5682,0;2.796,-5.4342,0;3.6621,-4.9342,0;3.4791,-5.6172,0;-.9333,-7.5301,0;.0667,-7.533,0;.366,-2.5,0;1.366,-2.5,0;-.0746,-10.0326,0;.9253,-10.0355,0;2.4791,-3.8852,0;1.299,-1.25,0;
Duplicates	ChEBI189503
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189503.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189503.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189503.sdf