CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8747_p7 (3919)

Formula C₁₂H₂₁N₂O₄S

MW 289.37

InChIKey HHRNQOGXBRYCHF-OBDCDMHZNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 40

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.12

logP 0.9227

PSA 111.62

MR 76.1499

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.33594

PM7_Total_Energy_ev -3481.87371

PM7_Electronic_Energy_ev -24185.86861

PM7_Dipole_Debye 15.07055

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.943

PM7_LUMO_Energy_ev -3.639

PM7_COSMO_Area_square_ang 307.24

PM7_COSMO_Volue_cubic_ang 347.5

PM7_Electron_Affinity_ev 3.639

PM7_Ionization_Energy_ev 11.943

PM7_Energy_Gap_ev 8.304

PM7_Global_Hardness_ev 4.152

PM7_Global_Softness_ev 0.24084778420038536

PM7_Chemical_Potential_ev -7.791

PM7_Electronigativity_ev 7.791

PM7_Back_Donation_Energy_ev -1.038

PM7_Electrophilicity_ev 7.309691835260115

OPENEYE_Name [(2~{R})-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]-isopropyl-ammonium

SMILES c1cc(c(cc1C(C[NH2+]C(C)C)O)NS(=O)(=O)C)O

Canonical_SMILES O[C@H](c1ccc(c(c1)NS(=O)(=O)C)O)C[NH2+]C(C)C

InChI 1/C12H20N2O4S/c1-8(2)13-7-12(16)9-4-5-11(15)10(6-9)14-19(3,17)18/h4-6,8,12-16H,7H2,1-3H3/p+1/fC12H21N2O4S/h13H/q+1

InChI_3D 1S/C12H20N2O4S/c1-8(2)13-7-12(16)9-4-5-11(15)10(6-9)14-19(3,17)18/h4-6,8,12-16H,7H2,1-3H3/p+1/t12-/m0/s1

AuxInfo 1/1/N:7,8,9,1,2,3,10,12,4,5,6,11,14,13,17,18,15,16,19/E:(1,2)(17,18)/F:m/E:m/CRV:19.6/rA:40cCCCCCCCCCCCCNN+OOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;;;s4s10;s7s8;s5;s10s12;;;s6;s11;s9s13d15d16;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s13;s14;s17;s18;s14;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;1,-4,0;-1,-4,0;4.1147,1.3681,0;0,-2,0;0,-1,0;0,-4,0;2.3856,2.3732,0;0,-3,0;2.7476,1.0061,0;3.7527,2.7352,0;0,3.0104,0;1,-1,0;3.2502,1.8707,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1,-3.5,0;1,-4.5,0;1.5,-4,0;-1,-3.5,0;-1,-4.5,0;-1.5,-4,0;4.366,1.8004,0;3.8634,.9358,0;4.547,1.1168,0;.5,-2,0;-.5,-2,0;-.5,-1,0;0,-4.5,0;2.3871,2.8732,0;-.5,-3,0;-.433,3.2604,0;1.25,-1.433,0;.5,-3,0;

Duplicates ChEBI8747_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8747_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8747_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8747_p7.sdf

Formula	C₁₂H₂₁N₂O₄S
MW	289.37
InChIKey	HHRNQOGXBRYCHF-OBDCDMHZNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	40
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.12
logP	0.9227
PSA	111.62
MR	76.1499
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.33594
PM7_Total_Energy_ev	-3481.87371
PM7_Electronic_Energy_ev	-24185.86861
PM7_Dipole_Debye	15.07055
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.943
PM7_LUMO_Energy_ev	-3.639
PM7_COSMO_Area_square_ang	307.24
PM7_COSMO_Volue_cubic_ang	347.5
PM7_Electron_Affinity_ev	3.639
PM7_Ionization_Energy_ev	11.943
PM7_Energy_Gap_ev	8.304
PM7_Global_Hardness_ev	4.152
PM7_Global_Softness_ev	0.24084778420038536
PM7_Chemical_Potential_ev	-7.791
PM7_Electronigativity_ev	7.791
PM7_Back_Donation_Energy_ev	-1.038
PM7_Electrophilicity_ev	7.309691835260115
OPENEYE_Name	[(2~{R})-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]-isopropyl-ammonium
SMILES	c1cc(c(cc1C(C[NH2+]C(C)C)O)NS(=O)(=O)C)O
Canonical_SMILES	O[C@H](c1ccc(c(c1)NS(=O)(=O)C)O)C[NH2+]C(C)C
InChI	1/C12H20N2O4S/c1-8(2)13-7-12(16)9-4-5-11(15)10(6-9)14-19(3,17)18/h4-6,8,12-16H,7H2,1-3H3/p+1/fC12H21N2O4S/h13H/q+1
InChI_3D	1S/C12H20N2O4S/c1-8(2)13-7-12(16)9-4-5-11(15)10(6-9)14-19(3,17)18/h4-6,8,12-16H,7H2,1-3H3/p+1/t12-/m0/s1
AuxInfo	1/1/N:7,8,9,1,2,3,10,12,4,5,6,11,14,13,17,18,15,16,19/E:(1,2)(17,18)/F:m/E:m/CRV:19.6/rA:40cCCCCCCCCCCCCNN+OOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;;;s4s10;s7s8;s5;s10s12;;;s6;s11;s9s13d15d16;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s13;s14;s17;s18;s14;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;1,-4,0;-1,-4,0;4.1147,1.3681,0;0,-2,0;0,-1,0;0,-4,0;2.3856,2.3732,0;0,-3,0;2.7476,1.0061,0;3.7527,2.7352,0;0,3.0104,0;1,-1,0;3.2502,1.8707,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1,-3.5,0;1,-4.5,0;1.5,-4,0;-1,-3.5,0;-1,-4.5,0;-1.5,-4,0;4.366,1.8004,0;3.8634,.9358,0;4.547,1.1168,0;.5,-2,0;-.5,-2,0;-.5,-1,0;0,-4.5,0;2.3871,2.8732,0;-.5,-3,0;-.433,3.2604,0;1.25,-1.433,0;.5,-3,0;
Duplicates	ChEBI8747_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8747_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8747_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8747_p7.sdf