CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07732 (7204)

Formula C₁₂H₁₄NO₆PS

MW 331.28

InChIKey FCROUVVWZFPGFM-VPQZEOPVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.62

logP 2.6991

PSA 131.12

MR 76.7228

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -273.20004

PM7_Total_Energy_ev -3975.74554

PM7_Electronic_Energy_ev -25680.61912

PM7_Dipole_Debye 6.32386

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.104

PM7_LUMO_Energy_ev -1.162

PM7_COSMO_Area_square_ang 309.05

PM7_COSMO_Volue_cubic_ang 343.12

PM7_Electron_Affinity_ev 1.162

PM7_Ionization_Energy_ev 9.104

PM7_Energy_Gap_ev 7.942

PM7_Global_Hardness_ev 3.971

PM7_Global_Softness_ev 0.2518257365902795

PM7_Chemical_Potential_ev -5.133

PM7_Electronigativity_ev 5.133

PM7_Back_Donation_Energy_ev -0.99275

PM7_Electrophilicity_ev 3.3175130949383025

OPENEYE_Name 2-(2-naphthylsulfonylamino)ethyl dihydrogen phosphate

SMILES c1ccc2cc(ccc2c1)S(=O)(=O)NCCOP(=O)(O)O

Canonical_SMILES OP(=O)(OCCNS(=O)(=O)c1ccc2c(c1)cccc2)O

InChI 1/C12H14NO6PS/c14-20(15,16)19-8-7-13-21(17,18)12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9,13H,7-8H2,(H2,14,15,16)/f/h14-15H

InChI_3D 1S/C12H14NO6PS/c14-20(15,16)19-8-7-13-21(17,18)12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9,13H,7-8H2,(H2,14,15,16)

AuxInfo 1/1/N:1,2,3,4,5,6,11,12,7,8,9,10,13,14,17,18,15,16,19,20,21/E:(14,15,16)(17,18)/F:1,2,3,4,5,6,11,12,7,8,9,10,13,17,18,14,15,16,19,20,21/E:(14,15)(17,18)/CRV:21.6/rA:35nCCCCCCCCCCCCNOOOOOOPSHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;;s11;s11;;;;;;s12;d14s17s18s19;s10s13d15d16;s1;s2;s3;s4;s5;s6;s7;s11;s11;s12;s12;s13;s17;s18;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;6.0714,1.5086,0;6.9376,1.0088,0;5.2053,2.0084,0;9.5361,-.4905,0;3.8392,2.374,0;4.8396,.6422,0;8.1702,-.8569,0;9.1697,.8755,0;7.8038,.5091,0;8.6699,.0093,0;4.3394,1.5081,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;2.5999,2.0124,0;5.8216,1.0755,0;6.3213,1.9417,0;7.1875,1.4419,0;6.6877,.5758,0;5.2051,2.5084,0;8.4203,-1.2898,0;8.9196,1.3084,0;

Duplicates DB07732

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07732.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07732.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07732.sdf

Formula	C₁₂H₁₄NO₆PS
MW	331.28
InChIKey	FCROUVVWZFPGFM-VPQZEOPVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.62
logP	2.6991
PSA	131.12
MR	76.7228
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-273.20004
PM7_Total_Energy_ev	-3975.74554
PM7_Electronic_Energy_ev	-25680.61912
PM7_Dipole_Debye	6.32386
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.104
PM7_LUMO_Energy_ev	-1.162
PM7_COSMO_Area_square_ang	309.05
PM7_COSMO_Volue_cubic_ang	343.12
PM7_Electron_Affinity_ev	1.162
PM7_Ionization_Energy_ev	9.104
PM7_Energy_Gap_ev	7.942
PM7_Global_Hardness_ev	3.971
PM7_Global_Softness_ev	0.2518257365902795
PM7_Chemical_Potential_ev	-5.133
PM7_Electronigativity_ev	5.133
PM7_Back_Donation_Energy_ev	-0.99275
PM7_Electrophilicity_ev	3.3175130949383025
OPENEYE_Name	2-(2-naphthylsulfonylamino)ethyl dihydrogen phosphate
SMILES	c1ccc2cc(ccc2c1)S(=O)(=O)NCCOP(=O)(O)O
Canonical_SMILES	OP(=O)(OCCNS(=O)(=O)c1ccc2c(c1)cccc2)O
InChI	1/C12H14NO6PS/c14-20(15,16)19-8-7-13-21(17,18)12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9,13H,7-8H2,(H2,14,15,16)/f/h14-15H
InChI_3D	1S/C12H14NO6PS/c14-20(15,16)19-8-7-13-21(17,18)12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9,13H,7-8H2,(H2,14,15,16)
AuxInfo	1/1/N:1,2,3,4,5,6,11,12,7,8,9,10,13,14,17,18,15,16,19,20,21/E:(14,15,16)(17,18)/F:1,2,3,4,5,6,11,12,7,8,9,10,13,17,18,14,15,16,19,20,21/E:(14,15)(17,18)/CRV:21.6/rA:35nCCCCCCCCCCCCNOOOOOOPSHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;;s11;s11;;;;;;s12;d14s17s18s19;s10s13d15d16;s1;s2;s3;s4;s5;s6;s7;s11;s11;s12;s12;s13;s17;s18;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;6.0714,1.5086,0;6.9376,1.0088,0;5.2053,2.0084,0;9.5361,-.4905,0;3.8392,2.374,0;4.8396,.6422,0;8.1702,-.8569,0;9.1697,.8755,0;7.8038,.5091,0;8.6699,.0093,0;4.3394,1.5081,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;2.5999,2.0124,0;5.8216,1.0755,0;6.3213,1.9417,0;7.1875,1.4419,0;6.6877,.5758,0;5.2051,2.5084,0;8.4203,-1.2898,0;8.9196,1.3084,0;
Duplicates	DB07732
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07732.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07732.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07732.sdf