CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07684 (7162)

Formula C₁₂H₁₃NO₃S

MW 251.3

InChIKey VENHBDIMAAXWKI-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.36

logP 3.2333

PSA 65.99

MR 68.0138

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.82534

PM7_Total_Energy_ev -2897.75858

PM7_Electronic_Energy_ev -18054.0916

PM7_Dipole_Debye 6.12408

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.527

PM7_LUMO_Energy_ev -1.116

PM7_COSMO_Area_square_ang 258.7

PM7_COSMO_Volue_cubic_ang 281.91

PM7_Electron_Affinity_ev 1.116

PM7_Ionization_Energy_ev 8.527

PM7_Energy_Gap_ev 7.411

PM7_Global_Hardness_ev 3.7055

PM7_Global_Softness_ev 0.26986911347996223

PM7_Chemical_Potential_ev -4.8215

PM7_Electronigativity_ev 4.8215

PM7_Back_Donation_Energy_ev -0.926375

PM7_Electrophilicity_ev 3.13680505329915

OPENEYE_Name 5-(dimethylamino)naphthalene-2-sulfonic acid

SMILES c1cc2cc(ccc2c(c1)N(C)C)S(=O)(=O)O

Canonical_SMILES CN(c1cccc2c1ccc(c2)S(=O)(=O)O)C

InChI 1/C12H13NO3S/c1-13(2)12-5-3-4-9-8-10(17(14,15)16)6-7-11(9)12/h3-8H,1-2H3,(H,14,15,16)/f/h14H

InChI_3D 1S/C12H13NO3S/c1-13(2)12-5-3-4-9-8-10(17(14,15)16)6-7-11(9)12/h3-8H,1-2H3,(H,14,15,16)

AuxInfo 1/1/N:11,12,1,2,4,5,3,6,7,10,8,9,13,14,15,16,17/E:(1,2)(14,15,16)/F:11,12,1,2,4,5,3,6,7,10,8,9,13,16,14,15,17/E:(1,2)(15,16)/CRV:17.6/rA:30nCCCCCCCCCCCCNOOOSHHHHHHHHHHHHH/rB:d1;;s1;d3;;s2s6;s3d7;d4s8;s5d6;;;s9s11s12;;;;s10d14d15s16;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;s16;/rC:0,1.0057,0;.8679,1.5135,0;2.6038,-.4989,0;;3.4748,.0022,0;2.6012,1.5124,0;1.7358,1.0057,0;1.7371,0,0;.8679,-.4978,0;3.4735,1.0079,0;1.7332,-2.7481,0;.0011,-2.7475,0;.8673,-2.2478,0;3.8392,2.374,0;4.8396,.6422,0;5.2053,2.0084,0;4.3394,1.5081,0;-.4337,1.2544,0;.8679,2.0135,0;2.6037,-.9989,0;-.4327,-.2506,0;3.9078,-.2479,0;2.5999,2.0124,0;1.9833,-2.3151,0;1.4831,-3.181,0;2.1661,-2.9982,0;.251,-3.1806,0;-.2487,-2.3144,0;-.4319,-2.9974,0;5.2051,2.5084,0;

Duplicates DB07684

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07684.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07684.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07684.sdf

Formula	C₁₂H₁₃NO₃S
MW	251.3
InChIKey	VENHBDIMAAXWKI-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.36
logP	3.2333
PSA	65.99
MR	68.0138
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.82534
PM7_Total_Energy_ev	-2897.75858
PM7_Electronic_Energy_ev	-18054.0916
PM7_Dipole_Debye	6.12408
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.527
PM7_LUMO_Energy_ev	-1.116
PM7_COSMO_Area_square_ang	258.7
PM7_COSMO_Volue_cubic_ang	281.91
PM7_Electron_Affinity_ev	1.116
PM7_Ionization_Energy_ev	8.527
PM7_Energy_Gap_ev	7.411
PM7_Global_Hardness_ev	3.7055
PM7_Global_Softness_ev	0.26986911347996223
PM7_Chemical_Potential_ev	-4.8215
PM7_Electronigativity_ev	4.8215
PM7_Back_Donation_Energy_ev	-0.926375
PM7_Electrophilicity_ev	3.13680505329915
OPENEYE_Name	5-(dimethylamino)naphthalene-2-sulfonic acid
SMILES	c1cc2cc(ccc2c(c1)N(C)C)S(=O)(=O)O
Canonical_SMILES	CN(c1cccc2c1ccc(c2)S(=O)(=O)O)C
InChI	1/C12H13NO3S/c1-13(2)12-5-3-4-9-8-10(17(14,15)16)6-7-11(9)12/h3-8H,1-2H3,(H,14,15,16)/f/h14H
InChI_3D	1S/C12H13NO3S/c1-13(2)12-5-3-4-9-8-10(17(14,15)16)6-7-11(9)12/h3-8H,1-2H3,(H,14,15,16)
AuxInfo	1/1/N:11,12,1,2,4,5,3,6,7,10,8,9,13,14,15,16,17/E:(1,2)(14,15,16)/F:11,12,1,2,4,5,3,6,7,10,8,9,13,16,14,15,17/E:(1,2)(15,16)/CRV:17.6/rA:30nCCCCCCCCCCCCNOOOSHHHHHHHHHHHHH/rB:d1;;s1;d3;;s2s6;s3d7;d4s8;s5d6;;;s9s11s12;;;;s10d14d15s16;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;s16;/rC:0,1.0057,0;.8679,1.5135,0;2.6038,-.4989,0;;3.4748,.0022,0;2.6012,1.5124,0;1.7358,1.0057,0;1.7371,0,0;.8679,-.4978,0;3.4735,1.0079,0;1.7332,-2.7481,0;.0011,-2.7475,0;.8673,-2.2478,0;3.8392,2.374,0;4.8396,.6422,0;5.2053,2.0084,0;4.3394,1.5081,0;-.4337,1.2544,0;.8679,2.0135,0;2.6037,-.9989,0;-.4327,-.2506,0;3.9078,-.2479,0;2.5999,2.0124,0;1.9833,-2.3151,0;1.4831,-3.181,0;2.1661,-2.9982,0;.251,-3.1806,0;-.2487,-2.3144,0;-.4319,-2.9974,0;5.2051,2.5084,0;
Duplicates	DB07684
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07684.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07684.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07684.sdf