CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100395 (416)

Formula C₁₇H₃₃N₃O₄

MW 343.47

InChIKey IAHIIWRFLSEBCC-KGASAFGONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 56

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 1

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 2.19

logP 3.131

PSA 96.53

MR 94.3501

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -242.26405

PM7_Total_Energy_ev -4276.25042

PM7_Electronic_Energy_ev -37176.2468

PM7_Dipole_Debye 6.93202

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.104

PM7_LUMO_Energy_ev 0.684

PM7_COSMO_Area_square_ang 368.71

PM7_COSMO_Volue_cubic_ang 465.62

PM7_Electron_Affinity_ev -0.684

PM7_Ionization_Energy_ev 9.104

PM7_Energy_Gap_ev 9.788

PM7_Global_Hardness_ev 4.894

PM7_Global_Softness_ev 0.2043318348998774

PM7_Chemical_Potential_ev -4.21

PM7_Electronigativity_ev 4.21

PM7_Back_Donation_Energy_ev -1.2235

PM7_Electrophilicity_ev 1.8107989374744584

OPENEYE_Name ~{tert}-butyl ~{N}-[(1~{S})-1-[[4-(ethylamino)-4-oxo-butyl]carbamoyl]-3-methyl-butyl]carbamate

SMILES C(=O)(CCCNC(=O)C(CC(C)C)NC(=O)OC(C)(C)C)NCC

Canonical_SMILES CCNC(=O)CCCNC(=O)[C@@H](NC(=O)OC(C)(C)C)CC(C)C

InChI 1/C17H33N3O4/c1-7-18-14(21)9-8-10-19-15(22)13(11-12(2)3)20-16(23)24-17(4,5)6/h12-13H,7-11H2,1-6H3,(H,18,21)(H,19,22)(H,20,23)/f/h18-20H

InChI_3D 1S/C17H33N3O4/c1-7-18-14(21)9-8-10-19-15(22)13(11-12(2)3)20-16(23)24-17(4,5)6/h12-13H,7-11H2,1-6H3,(H,18,21)(H,19,22)(H,20,23)/t13-/m0/s1

AuxInfo 1/1/N:4,5,6,7,8,9,13,11,10,14,12,16,15,1,2,3,17,18,19,20,21,22,23,24/E:(2,3)(4,5,6)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s10;;s4;s11;s2s12;s5s6s12;s7s8s9;s1s13;s2s14;s3s15;d1;d2;d3;s3s17;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s18;s19;s20;/rC:;-3,-3.4641,0;-5.2321,-2.5981,0;.5,2.5981,0;-3.634,-.366,0;-5,0,0;-6.0981,-5.0981,0;-5.0981,-4.0981,0;-7.0981,-4.0981,0;-.5,-.866,0;-1,-1.7321,0;-4,-1.7321,0;0,1.7321,0;-1.5,-2.5981,0;-3.5,-2.5981,0;-4.5,-.866,0;-6.0981,-4.0981,0;-.5,.866,0;-2,-3.4641,0;-4.366,-3.0981,0;1,0,0;-3.5,-4.3301,0;-5.2321,-1.5981,0;-6.0981,-3.0981,0;.067,2.8481,0;.933,2.3481,0;.75,3.0311,0;-3.384,-.799,0;-3.884,.067,0;-3.201,-.116,0;-4.567,.25,0;-5.433,-.25,0;-5.25,.433,0;-6.5981,-5.0981,0;-5.5981,-5.0981,0;-6.0981,-5.5981,0;-5.0981,-4.5981,0;-5.0981,-3.5981,0;-4.5981,-4.0981,0;-7.0981,-4.5981,0;-7.0981,-3.5981,0;-7.5981,-4.0981,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-3.567,-1.4821,0;-4.433,-1.9821,0;.433,1.4821,0;-.433,1.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-3.067,-2.3481,0;-4.933,-1.116,0;-1,.866,0;-1.75,-3.8971,0;-4.366,-3.5981,0;

Duplicates CHEMBL100395

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100395.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100395.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100395.sdf

Formula	C₁₇H₃₃N₃O₄
MW	343.47
InChIKey	IAHIIWRFLSEBCC-KGASAFGONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	56
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	1
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	2.19
logP	3.131
PSA	96.53
MR	94.3501
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-242.26405
PM7_Total_Energy_ev	-4276.25042
PM7_Electronic_Energy_ev	-37176.2468
PM7_Dipole_Debye	6.93202
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.104
PM7_LUMO_Energy_ev	0.684
PM7_COSMO_Area_square_ang	368.71
PM7_COSMO_Volue_cubic_ang	465.62
PM7_Electron_Affinity_ev	-0.684
PM7_Ionization_Energy_ev	9.104
PM7_Energy_Gap_ev	9.788
PM7_Global_Hardness_ev	4.894
PM7_Global_Softness_ev	0.2043318348998774
PM7_Chemical_Potential_ev	-4.21
PM7_Electronigativity_ev	4.21
PM7_Back_Donation_Energy_ev	-1.2235
PM7_Electrophilicity_ev	1.8107989374744584
OPENEYE_Name	~{tert}-butyl ~{N}-[(1~{S})-1-[[4-(ethylamino)-4-oxo-butyl]carbamoyl]-3-methyl-butyl]carbamate
SMILES	C(=O)(CCCNC(=O)C(CC(C)C)NC(=O)OC(C)(C)C)NCC
Canonical_SMILES	CCNC(=O)CCCNC(=O)[C@@H](NC(=O)OC(C)(C)C)CC(C)C
InChI	1/C17H33N3O4/c1-7-18-14(21)9-8-10-19-15(22)13(11-12(2)3)20-16(23)24-17(4,5)6/h12-13H,7-11H2,1-6H3,(H,18,21)(H,19,22)(H,20,23)/f/h18-20H
InChI_3D	1S/C17H33N3O4/c1-7-18-14(21)9-8-10-19-15(22)13(11-12(2)3)20-16(23)24-17(4,5)6/h12-13H,7-11H2,1-6H3,(H,18,21)(H,19,22)(H,20,23)/t13-/m0/s1
AuxInfo	1/1/N:4,5,6,7,8,9,13,11,10,14,12,16,15,1,2,3,17,18,19,20,21,22,23,24/E:(2,3)(4,5,6)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s10;;s4;s11;s2s12;s5s6s12;s7s8s9;s1s13;s2s14;s3s15;d1;d2;d3;s3s17;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s18;s19;s20;/rC:;-3,-3.4641,0;-5.2321,-2.5981,0;.5,2.5981,0;-3.634,-.366,0;-5,0,0;-6.0981,-5.0981,0;-5.0981,-4.0981,0;-7.0981,-4.0981,0;-.5,-.866,0;-1,-1.7321,0;-4,-1.7321,0;0,1.7321,0;-1.5,-2.5981,0;-3.5,-2.5981,0;-4.5,-.866,0;-6.0981,-4.0981,0;-.5,.866,0;-2,-3.4641,0;-4.366,-3.0981,0;1,0,0;-3.5,-4.3301,0;-5.2321,-1.5981,0;-6.0981,-3.0981,0;.067,2.8481,0;.933,2.3481,0;.75,3.0311,0;-3.384,-.799,0;-3.884,.067,0;-3.201,-.116,0;-4.567,.25,0;-5.433,-.25,0;-5.25,.433,0;-6.5981,-5.0981,0;-5.5981,-5.0981,0;-6.0981,-5.5981,0;-5.0981,-4.5981,0;-5.0981,-3.5981,0;-4.5981,-4.0981,0;-7.0981,-4.5981,0;-7.0981,-3.5981,0;-7.5981,-4.0981,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-3.567,-1.4821,0;-4.433,-1.9821,0;.433,1.4821,0;-.433,1.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-3.067,-2.3481,0;-4.933,-1.116,0;-1,.866,0;-1.75,-3.8971,0;-4.366,-3.5981,0;
Duplicates	CHEMBL100395
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100395.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100395.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100395.sdf