CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38463 (12336)

Formula C₁₇H₂₅N₃O₄S₂

MW 399.52

InChIKey GMAUQNJOSOMMHI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 26

Number_Rings 1

Number_Bonds 51

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 5.13

logP 3.7698

PSA 122.04

MR 107.096

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.75941

PM7_Total_Energy_ev -4517.43154

PM7_Electronic_Energy_ev -37695.67635

PM7_Dipole_Debye 2.40921

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.604

PM7_LUMO_Energy_ev -0.448

PM7_COSMO_Area_square_ang 389.62

PM7_COSMO_Volue_cubic_ang 492.98

PM7_Electron_Affinity_ev 0.448

PM7_Ionization_Energy_ev 8.604

PM7_Energy_Gap_ev 8.156

PM7_Global_Hardness_ev 4.078

PM7_Global_Softness_ev 0.24521824423737126

PM7_Chemical_Potential_ev -4.526

PM7_Electronigativity_ev 4.526

PM7_Back_Donation_Energy_ev -1.0195

PM7_Electrophilicity_ev 2.5116081412457087

OPENEYE_Name ethyl 3-[benzyl-[methyl-[(~{Z})-1-methylsulfanylethylideneamino]oxycarbonyl-amino]sulfanyl-amino]propanoate

SMILES c1ccc(cc1)CN(CCC(=O)OCC)SN(C(=O)ON=C(C)SC)C

Canonical_SMILES CCOC(=O)CCN(SN(C(=O)O/N=C(SC)/C)C)Cc1ccccc1

InChI 1/C17H25N3O4S2/c1-5-23-16(21)11-12-20(13-15-9-7-6-8-10-15)26-19(3)17(22)24-18-14(2)25-4/h6-10H,5,11-13H2,1-4H3

InChI_3D 1S/C17H25N3O4S2/c1-5-23-16(21)11-12-20(13-15-9-7-6-8-10-15)26-19(3)17(22)24-18-14(2)25-4/h6-10H,5,11-13H2,1-4H3/b18-14-

AuxInfo 1/0/N:11,10,12,13,17,1,2,3,4,5,15,16,14,7,6,8,9,18,19,20,21,22,23,24,25,26/E:(7,8)(9,10)/rA:51cCCCCCCCCCCCCCCCCCNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s7;;;;s6;s8;s15;s11;w7;s9s12;s14s16;d8;d9;s8s17;s9s18;s7s13;s19s20;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.4641,7.7604,0;-2.5981,6.2604,0;2.5981,5.2604,0;2.5981,8.2604,0;-4.3301,8.2604,0;1.7321,3.7604,0;4.3301,9.2604,0;0,3.7604,0;-1.7321,5.7604,0;-.866,5.2604,0;-3.4641,7.7604,0;3.4641,6.7604,0;1.7321,4.7604,0;0,4.7604,0;-3.4641,5.7604,0;3.4641,4.7604,0;-2.5981,7.2604,0;2.5981,6.2604,0;4.3301,8.2604,0;.866,5.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.3481,7.8274,0;2.8481,8.6934,0;2.1651,8.5104,0;-4.0801,8.6934,0;-4.5801,7.8274,0;-4.7631,8.5104,0;2.2321,3.7604,0;1.2321,3.7604,0;1.7321,3.2604,0;4.8301,9.2604,0;3.8301,9.2604,0;4.3301,9.7604,0;-.5,3.7604,0;.5,3.7604,0;-1.4821,6.1934,0;-1.9821,5.3274,0;-.616,5.6934,0;-1.116,4.8274,0;-3.7141,7.3274,0;-3.2141,8.1934,0;

Duplicates ChEBI38463

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38463.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38463.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38463.sdf

Formula	C₁₇H₂₅N₃O₄S₂
MW	399.52
InChIKey	GMAUQNJOSOMMHI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	26
Number_Rings	1
Number_Bonds	51
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	5.13
logP	3.7698
PSA	122.04
MR	107.096
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.75941
PM7_Total_Energy_ev	-4517.43154
PM7_Electronic_Energy_ev	-37695.67635
PM7_Dipole_Debye	2.40921
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.604
PM7_LUMO_Energy_ev	-0.448
PM7_COSMO_Area_square_ang	389.62
PM7_COSMO_Volue_cubic_ang	492.98
PM7_Electron_Affinity_ev	0.448
PM7_Ionization_Energy_ev	8.604
PM7_Energy_Gap_ev	8.156
PM7_Global_Hardness_ev	4.078
PM7_Global_Softness_ev	0.24521824423737126
PM7_Chemical_Potential_ev	-4.526
PM7_Electronigativity_ev	4.526
PM7_Back_Donation_Energy_ev	-1.0195
PM7_Electrophilicity_ev	2.5116081412457087
OPENEYE_Name	ethyl 3-[benzyl-[methyl-[(~{Z})-1-methylsulfanylethylideneamino]oxycarbonyl-amino]sulfanyl-amino]propanoate
SMILES	c1ccc(cc1)CN(CCC(=O)OCC)SN(C(=O)ON=C(C)SC)C
Canonical_SMILES	CCOC(=O)CCN(SN(C(=O)O/N=C(SC)/C)C)Cc1ccccc1
InChI	1/C17H25N3O4S2/c1-5-23-16(21)11-12-20(13-15-9-7-6-8-10-15)26-19(3)17(22)24-18-14(2)25-4/h6-10H,5,11-13H2,1-4H3
InChI_3D	1S/C17H25N3O4S2/c1-5-23-16(21)11-12-20(13-15-9-7-6-8-10-15)26-19(3)17(22)24-18-14(2)25-4/h6-10H,5,11-13H2,1-4H3/b18-14-
AuxInfo	1/0/N:11,10,12,13,17,1,2,3,4,5,15,16,14,7,6,8,9,18,19,20,21,22,23,24,25,26/E:(7,8)(9,10)/rA:51cCCCCCCCCCCCCCCCCCNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s7;;;;s6;s8;s15;s11;w7;s9s12;s14s16;d8;d9;s8s17;s9s18;s7s13;s19s20;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.4641,7.7604,0;-2.5981,6.2604,0;2.5981,5.2604,0;2.5981,8.2604,0;-4.3301,8.2604,0;1.7321,3.7604,0;4.3301,9.2604,0;0,3.7604,0;-1.7321,5.7604,0;-.866,5.2604,0;-3.4641,7.7604,0;3.4641,6.7604,0;1.7321,4.7604,0;0,4.7604,0;-3.4641,5.7604,0;3.4641,4.7604,0;-2.5981,7.2604,0;2.5981,6.2604,0;4.3301,8.2604,0;.866,5.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.3481,7.8274,0;2.8481,8.6934,0;2.1651,8.5104,0;-4.0801,8.6934,0;-4.5801,7.8274,0;-4.7631,8.5104,0;2.2321,3.7604,0;1.2321,3.7604,0;1.7321,3.2604,0;4.8301,9.2604,0;3.8301,9.2604,0;4.3301,9.7604,0;-.5,3.7604,0;.5,3.7604,0;-1.4821,6.1934,0;-1.9821,5.3274,0;-.616,5.6934,0;-1.116,4.8274,0;-3.7141,7.3274,0;-3.2141,8.1934,0;
Duplicates	ChEBI38463
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38463.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38463.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38463.sdf