CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188654 (102963)

Formula C₁₄H₂₁NO₄S

MW 299.38

InChIKey LDEPYDRGZJLSMK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 41

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.54

logP 3.2424

PSA 92.87

MR 80.2187

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -165.14504

PM7_Total_Energy_ev -3547.7583

PM7_Electronic_Energy_ev -25215.40209

PM7_Dipole_Debye 5.68385

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.375

PM7_LUMO_Energy_ev -0.6

PM7_COSMO_Area_square_ang 327.32

PM7_COSMO_Volue_cubic_ang 364.5

PM7_Electron_Affinity_ev 0.6

PM7_Ionization_Energy_ev 8.375

PM7_Energy_Gap_ev 7.775

PM7_Global_Hardness_ev 3.8875

PM7_Global_Softness_ev 0.2572347266881029

PM7_Chemical_Potential_ev -4.4875

PM7_Electronigativity_ev 4.4875

PM7_Back_Donation_Energy_ev -0.971875

PM7_Electrophilicity_ev 2.5900522508038586

OPENEYE_Name diethyl 2-(isobutylamino)thiophene-3,4-dicarboxylate

SMILES c1c(c(c(s1)NCC(C)C)C(=O)OCC)C(=O)OCC

Canonical_SMILES CCOC(=O)c1c(NCC(C)C)scc1C(=O)OCC

InChI 1/C14H21NO4S/c1-5-18-13(16)10-8-20-12(15-7-9(3)4)11(10)14(17)19-6-2/h8-9,15H,5-7H2,1-4H3

InChI_3D 1S/C14H21NO4S/c1-5-18-13(16)10-8-20-12(15-7-9(3)4)11(10)14(17)19-6-2/h8-9,15H,5-7H2,1-4H3

AuxInfo 1/0/N:7,8,9,10,12,13,11,1,14,2,3,4,5,6,15,16,17,18,19,20/E:(3,4)/rA:41nCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s2;s3;;;;;;s7;s8;s9s10s11;s4s11;d5;d6;s5s12;s6s13;s1s4;s1;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;/rC:-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;-.5888,-.8082,0;1.5883,-.8097,0;-1.361,-3.3388,0;2.3541,-3.3422,0;1.7055,3.4245,0;2.8926,4.193,0;2.4741,2.2373,0;-.7722,-2.5306,0;1.7673,-2.5325,0;2.6834,3.2152,0;2.2648,1.2595,0;-1.5832,-.7024,0;2.583,-.7064,0;-.1833,-1.7223,0;1.1805,-1.7228,0;.5008,1.5426,0;-.7821,1.1061,0;-.9569,-3.6332,0;-1.7651,-3.0444,0;-1.6554,-3.7429,0;1.9492,-3.6356,0;2.7589,-3.0488,0;2.6475,-3.7471,0;1.6009,2.9355,0;1.8101,3.9134,0;1.2166,3.5291,0;2.4037,4.2977,0;3.3816,4.0884,0;2.9973,4.682,0;2.963,2.1327,0;1.9851,2.342,0;-1.1763,-2.2361,0;-.368,-2.825,0;2.1721,-2.2391,0;1.3624,-2.8259,0;3.1723,3.1106,0;2.6359,.9244,0;

Duplicates ChEBI188654

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188654.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188654.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188654.sdf

Formula	C₁₄H₂₁NO₄S
MW	299.38
InChIKey	LDEPYDRGZJLSMK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	41
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.54
logP	3.2424
PSA	92.87
MR	80.2187
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-165.14504
PM7_Total_Energy_ev	-3547.7583
PM7_Electronic_Energy_ev	-25215.40209
PM7_Dipole_Debye	5.68385
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.375
PM7_LUMO_Energy_ev	-0.6
PM7_COSMO_Area_square_ang	327.32
PM7_COSMO_Volue_cubic_ang	364.5
PM7_Electron_Affinity_ev	0.6
PM7_Ionization_Energy_ev	8.375
PM7_Energy_Gap_ev	7.775
PM7_Global_Hardness_ev	3.8875
PM7_Global_Softness_ev	0.2572347266881029
PM7_Chemical_Potential_ev	-4.4875
PM7_Electronigativity_ev	4.4875
PM7_Back_Donation_Energy_ev	-0.971875
PM7_Electrophilicity_ev	2.5900522508038586
OPENEYE_Name	diethyl 2-(isobutylamino)thiophene-3,4-dicarboxylate
SMILES	c1c(c(c(s1)NCC(C)C)C(=O)OCC)C(=O)OCC
Canonical_SMILES	CCOC(=O)c1c(NCC(C)C)scc1C(=O)OCC
InChI	1/C14H21NO4S/c1-5-18-13(16)10-8-20-12(15-7-9(3)4)11(10)14(17)19-6-2/h8-9,15H,5-7H2,1-4H3
InChI_3D	1S/C14H21NO4S/c1-5-18-13(16)10-8-20-12(15-7-9(3)4)11(10)14(17)19-6-2/h8-9,15H,5-7H2,1-4H3
AuxInfo	1/0/N:7,8,9,10,12,13,11,1,14,2,3,4,5,6,15,16,17,18,19,20/E:(3,4)/rA:41nCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s2;s3;;;;;;s7;s8;s9s10s11;s4s11;d5;d6;s5s12;s6s13;s1s4;s1;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;/rC:-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;-.5888,-.8082,0;1.5883,-.8097,0;-1.361,-3.3388,0;2.3541,-3.3422,0;1.7055,3.4245,0;2.8926,4.193,0;2.4741,2.2373,0;-.7722,-2.5306,0;1.7673,-2.5325,0;2.6834,3.2152,0;2.2648,1.2595,0;-1.5832,-.7024,0;2.583,-.7064,0;-.1833,-1.7223,0;1.1805,-1.7228,0;.5008,1.5426,0;-.7821,1.1061,0;-.9569,-3.6332,0;-1.7651,-3.0444,0;-1.6554,-3.7429,0;1.9492,-3.6356,0;2.7589,-3.0488,0;2.6475,-3.7471,0;1.6009,2.9355,0;1.8101,3.9134,0;1.2166,3.5291,0;2.4037,4.2977,0;3.3816,4.0884,0;2.9973,4.682,0;2.963,2.1327,0;1.9851,2.342,0;-1.1763,-2.2361,0;-.368,-2.825,0;2.1721,-2.2391,0;1.3624,-2.8259,0;3.1723,3.1106,0;2.6359,.9244,0;
Duplicates	ChEBI188654
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188654.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188654.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188654.sdf