CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183763 (98549)

Formula C₁₄H₁₇N₃O₄S

MW 323.37

InChIKey YIETXZDHTKEPAF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.12

logP 2.1702

PSA 82.04

MR 83.516

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.01684

PM7_Total_Energy_ev -3863.73542

PM7_Electronic_Energy_ev -28954.15989

PM7_Dipole_Debye 5.40108

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.936

PM7_LUMO_Energy_ev 0.029

PM7_COSMO_Area_square_ang 305.54

PM7_COSMO_Volue_cubic_ang 361.89

PM7_Electron_Affinity_ev -0.029

PM7_Ionization_Energy_ev 7.936

PM7_Energy_Gap_ev 7.965

PM7_Global_Hardness_ev 3.9825

PM7_Global_Softness_ev 0.25109855618330196

PM7_Chemical_Potential_ev -3.9535

PM7_Electronigativity_ev 3.9535

PM7_Back_Donation_Energy_ev -0.995625

PM7_Electrophilicity_ev 1.962355586942875

OPENEYE_Name (2-morpholinophenyl) 1-methylimidazole-4-sulfonate

SMILES c1ccc(c(c1)N2CCOCC2)OS(=O)(=O)c3cn(cn3)C

Canonical_SMILES Cn1cnc(c1)S(=O)(=O)Oc1ccccc1N1CCOCC1

InChI 1/C14H17N3O4S/c1-16-10-14(15-11-16)22(18,19)21-13-5-3-2-4-12(13)17-6-8-20-9-7-17/h2-5,10-11H,6-9H2,1H3

InChI_3D 1S/C14H17N3O4S/c1-16-10-14(15-11-16)22(18,19)21-13-5-3-2-4-12(13)17-6-8-20-9-7-17/h2-5,10-11H,6-9H2,1H3

AuxInfo 1/0/N:14,1,2,3,4,10,11,12,13,5,6,7,8,9,15,16,17,18,19,20,21,22/E:(6,7)(8,9)(18,19)/CRV:22.6/rA:39nCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d4s7;d5;;;s10;s11;;d6s9;s5s6s14;s7s10s11;;;s12s13;s8;s9d18d19s21;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:1.7396,-2.9976,0;.8764,-3.5026,0;1.7395,-1.9975,0;.0044,-3.0026,0;-3.3546,-3.1268,0;-4.837,-2.4744,0;.8675,-1.4975,0;-.0045,-1.9975,0;-3.2517,-2.1321,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-4.7328,-4.2582,0;-4.1682,-1.7287,0;-4.3313,-3.3423,0;.8675,-.4975,0;-2.8897,-.765,0;-1.8846,-2.4941,0;.8675,1.5129,0;-1.5226,-1.127,0;-2.3871,-1.6295,0;2.1733,-3.2463,0;.8786,-4.0026,0;2.1721,-1.7469,0;-.4271,-3.2552,0;-2.9815,-3.4596,0;-5.3344,-2.4236,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-4.2748,-4.4589,0;-5.1907,-4.0575,0;-4.9335,-4.7161,0;

Duplicates ChEBI183763

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183763.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183763.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183763.sdf

Formula	C₁₄H₁₇N₃O₄S
MW	323.37
InChIKey	YIETXZDHTKEPAF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.12
logP	2.1702
PSA	82.04
MR	83.516
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.01684
PM7_Total_Energy_ev	-3863.73542
PM7_Electronic_Energy_ev	-28954.15989
PM7_Dipole_Debye	5.40108
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.936
PM7_LUMO_Energy_ev	0.029
PM7_COSMO_Area_square_ang	305.54
PM7_COSMO_Volue_cubic_ang	361.89
PM7_Electron_Affinity_ev	-0.029
PM7_Ionization_Energy_ev	7.936
PM7_Energy_Gap_ev	7.965
PM7_Global_Hardness_ev	3.9825
PM7_Global_Softness_ev	0.25109855618330196
PM7_Chemical_Potential_ev	-3.9535
PM7_Electronigativity_ev	3.9535
PM7_Back_Donation_Energy_ev	-0.995625
PM7_Electrophilicity_ev	1.962355586942875
OPENEYE_Name	(2-morpholinophenyl) 1-methylimidazole-4-sulfonate
SMILES	c1ccc(c(c1)N2CCOCC2)OS(=O)(=O)c3cn(cn3)C
Canonical_SMILES	Cn1cnc(c1)S(=O)(=O)Oc1ccccc1N1CCOCC1
InChI	1/C14H17N3O4S/c1-16-10-14(15-11-16)22(18,19)21-13-5-3-2-4-12(13)17-6-8-20-9-7-17/h2-5,10-11H,6-9H2,1H3
InChI_3D	1S/C14H17N3O4S/c1-16-10-14(15-11-16)22(18,19)21-13-5-3-2-4-12(13)17-6-8-20-9-7-17/h2-5,10-11H,6-9H2,1H3
AuxInfo	1/0/N:14,1,2,3,4,10,11,12,13,5,6,7,8,9,15,16,17,18,19,20,21,22/E:(6,7)(8,9)(18,19)/CRV:22.6/rA:39nCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d4s7;d5;;;s10;s11;;d6s9;s5s6s14;s7s10s11;;;s12s13;s8;s9d18d19s21;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:1.7396,-2.9976,0;.8764,-3.5026,0;1.7395,-1.9975,0;.0044,-3.0026,0;-3.3546,-3.1268,0;-4.837,-2.4744,0;.8675,-1.4975,0;-.0045,-1.9975,0;-3.2517,-2.1321,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-4.7328,-4.2582,0;-4.1682,-1.7287,0;-4.3313,-3.3423,0;.8675,-.4975,0;-2.8897,-.765,0;-1.8846,-2.4941,0;.8675,1.5129,0;-1.5226,-1.127,0;-2.3871,-1.6295,0;2.1733,-3.2463,0;.8786,-4.0026,0;2.1721,-1.7469,0;-.4271,-3.2552,0;-2.9815,-3.4596,0;-5.3344,-2.4236,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-4.2748,-4.4589,0;-5.1907,-4.0575,0;-4.9335,-4.7161,0;
Duplicates	ChEBI183763
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183763.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183763.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183763.sdf