CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100704 (745)

Formula C₁₆H₂₃N₃O₄

MW 321.38

InChIKey GHTAQYRXVPOJDB-CQIYTRNANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 46

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.43

logP 2.7559

PSA 96.53

MR 87.0686

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.6103

PM7_Total_Energy_ev -4016.97294

PM7_Electronic_Energy_ev -27846.04066

PM7_Dipole_Debye 2.27989

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.221

PM7_LUMO_Energy_ev -0.566

PM7_COSMO_Area_square_ang 375.77

PM7_COSMO_Volue_cubic_ang 399.36

PM7_Electron_Affinity_ev 0.566

PM7_Ionization_Energy_ev 9.221

PM7_Energy_Gap_ev 8.655

PM7_Global_Hardness_ev 4.3275

PM7_Global_Softness_ev 0.23108030040439054

PM7_Chemical_Potential_ev -4.8935

PM7_Electronigativity_ev 4.8935

PM7_Back_Donation_Energy_ev -1.081875

PM7_Electrophilicity_ev 2.7667639803581743

OPENEYE_Name butyl 4-(2-acetamidoethylcarbamoylamino)benzoate

SMILES c1cc(ccc1C(=O)OCCCC)NC(=O)NCCNC(=O)C

Canonical_SMILES CCCCOC(=O)c1ccc(cc1)NC(=O)NCCNC(=O)C

InChI 1/C16H23N3O4/c1-3-4-11-23-15(21)13-5-7-14(8-6-13)19-16(22)18-10-9-17-12(2)20/h5-8H,3-4,9-11H2,1-2H3,(H,17,20)(H2,18,19,22)/f/h17-19H

InChI_3D 1S/C16H23N3O4/c1-3-4-11-23-15(21)13-5-7-14(8-6-13)19-16(22)18-10-9-17-12(2)20/h5-8H,3-4,9-11H2,1-2H3,(H,17,20)(H2,18,19,22)

AuxInfo 1/1/N:11,10,12,13,1,2,3,4,14,15,16,8,5,6,7,9,18,19,17,21,20,22,23/E:(5,6)(7,8)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s8;;s11;s12;;s14;s13;s6s9;s8s14;s9s15;d7;d8;d9;s7s16;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-3.4641,7.0104,0;-.866,3.5104,0;-4.3301,7.5104,0;.866,-5.5,0;.866,-4.5,0;.866,-3.5,0;-2.5981,5.5104,0;-1.7321,5.0104,0;.866,-2.5,0;0,3.0104,0;-3.4641,6.0104,0;-.866,4.5104,0;-.866,-1.5,0;-2.5981,7.5104,0;-1.7321,3.0104,0;.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.0801,7.9434,0;-4.5801,7.0774,0;-4.7631,7.7604,0;1.366,-5.5,0;.366,-5.5,0;.866,-6,0;.366,-4.5,0;1.366,-4.5,0;.366,-3.5,0;1.366,-3.5,0;-2.3481,5.9434,0;-2.8481,5.0774,0;-1.9821,4.5774,0;-1.4821,5.4434,0;.366,-2.5,0;1.366,-2.5,0;.433,3.2604,0;-3.8971,5.7604,0;-.433,4.7604,0;

Duplicates CHEMBL100704

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100704.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100704.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100704.sdf

Formula	C₁₆H₂₃N₃O₄
MW	321.38
InChIKey	GHTAQYRXVPOJDB-CQIYTRNANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	46
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.43
logP	2.7559
PSA	96.53
MR	87.0686
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.6103
PM7_Total_Energy_ev	-4016.97294
PM7_Electronic_Energy_ev	-27846.04066
PM7_Dipole_Debye	2.27989
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.221
PM7_LUMO_Energy_ev	-0.566
PM7_COSMO_Area_square_ang	375.77
PM7_COSMO_Volue_cubic_ang	399.36
PM7_Electron_Affinity_ev	0.566
PM7_Ionization_Energy_ev	9.221
PM7_Energy_Gap_ev	8.655
PM7_Global_Hardness_ev	4.3275
PM7_Global_Softness_ev	0.23108030040439054
PM7_Chemical_Potential_ev	-4.8935
PM7_Electronigativity_ev	4.8935
PM7_Back_Donation_Energy_ev	-1.081875
PM7_Electrophilicity_ev	2.7667639803581743
OPENEYE_Name	butyl 4-(2-acetamidoethylcarbamoylamino)benzoate
SMILES	c1cc(ccc1C(=O)OCCCC)NC(=O)NCCNC(=O)C
Canonical_SMILES	CCCCOC(=O)c1ccc(cc1)NC(=O)NCCNC(=O)C
InChI	1/C16H23N3O4/c1-3-4-11-23-15(21)13-5-7-14(8-6-13)19-16(22)18-10-9-17-12(2)20/h5-8H,3-4,9-11H2,1-2H3,(H,17,20)(H2,18,19,22)/f/h17-19H
InChI_3D	1S/C16H23N3O4/c1-3-4-11-23-15(21)13-5-7-14(8-6-13)19-16(22)18-10-9-17-12(2)20/h5-8H,3-4,9-11H2,1-2H3,(H,17,20)(H2,18,19,22)
AuxInfo	1/1/N:11,10,12,13,1,2,3,4,14,15,16,8,5,6,7,9,18,19,17,21,20,22,23/E:(5,6)(7,8)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s8;;s11;s12;;s14;s13;s6s9;s8s14;s9s15;d7;d8;d9;s7s16;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-3.4641,7.0104,0;-.866,3.5104,0;-4.3301,7.5104,0;.866,-5.5,0;.866,-4.5,0;.866,-3.5,0;-2.5981,5.5104,0;-1.7321,5.0104,0;.866,-2.5,0;0,3.0104,0;-3.4641,6.0104,0;-.866,4.5104,0;-.866,-1.5,0;-2.5981,7.5104,0;-1.7321,3.0104,0;.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.0801,7.9434,0;-4.5801,7.0774,0;-4.7631,7.7604,0;1.366,-5.5,0;.366,-5.5,0;.866,-6,0;.366,-4.5,0;1.366,-4.5,0;.366,-3.5,0;1.366,-3.5,0;-2.3481,5.9434,0;-2.8481,5.0774,0;-1.9821,4.5774,0;-1.4821,5.4434,0;.366,-2.5,0;1.366,-2.5,0;.433,3.2604,0;-3.8971,5.7604,0;-.433,4.7604,0;
Duplicates	CHEMBL100704
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100704.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100704.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100704.sdf