CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07376 (6812)

Formula C₁₂H₁₃NO₃S

MW 251.3

InChIKey BBEQQKBWUHCIOU-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 -76.26535

PM7_Total_Energy_ev -2897.67123

PM7_Electronic_Energy_ev -18387.10316

PM7_Dipole_Debye 5.98321

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.589

PM7_LUMO_Energy_ev -1.149

PM7_COSMO_Area_square_ang 254.42

PM7_COSMO_Volue_cubic_ang 281.19

PM7_Electron_Affinity_ev 1.149

PM7_Ionization_Energy_ev 8.589

PM7_Energy_Gap_ev 7.44

PM7_Global_Hardness_ev 3.72

PM7_Global_Softness_ev 0.26881720430107525

PM7_Chemical_Potential_ev -4.869

PM7_Electronigativity_ev 4.869

PM7_Back_Donation_Energy_ev -0.93

PM7_Electrophilicity_ev 3.186446370967742

OPENEYE_Name 5-(dimethylamino)naphthalene-1-sulfonic acid

SMILES c1cc2c(cccc2S(=O)(=O)O)c(c1)N(C)C

Canonical_SMILES CN(c1cccc2c1cccc2S(=O)(=O)O)C

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

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

AuxInfo 1/1/N:11,12,1,2,4,3,5,6,7,8,9,10,13,14,15,16,17/E:(1,2)(14,15,16)/F:11,12,1,2,4,3,5,6,7,8,9,10,13,16,14,15,17/E:(1,2)(15,16)/CRV:17.6/rA:30nCCCCCCCCCCCCNOOOSHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s4;s3d7;d5s7;d6s8;;;s9s11s12;;;;s10d14d15s16;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;s16;/rC:0,1.0057,0;3.4748,.0022,0;.8679,1.5135,0;2.6038,-.4989,0;;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;.8679,-.4978,0;2.6012,1.5124,0;1.7334,-1.9981,0;.0014,-1.9975,0;.8676,-1.4978,0;1.5965,3.2597,0;3.5965,3.2651,0;2.5939,4.2624,0;2.5965,3.2624,0;-.4337,1.2544,0;3.9078,-.2479,0;.8679,2.0135,0;2.6037,-.9989,0;-.4327,-.2506,0;3.9064,1.258,0;1.9836,-1.5651,0;2.1664,-2.2482,0;1.4833,-2.431,0;.2512,-2.4306,0;-.2485,-1.5644,0;-.4317,-2.2474,0;2.1602,4.5112,0;

Duplicates DB07376

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07376.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07376.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07376.sdf

Formula	C₁₂H₁₃NO₃S
MW	251.3
InChIKey	BBEQQKBWUHCIOU-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	-76.26535
PM7_Total_Energy_ev	-2897.67123
PM7_Electronic_Energy_ev	-18387.10316
PM7_Dipole_Debye	5.98321
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.589
PM7_LUMO_Energy_ev	-1.149
PM7_COSMO_Area_square_ang	254.42
PM7_COSMO_Volue_cubic_ang	281.19
PM7_Electron_Affinity_ev	1.149
PM7_Ionization_Energy_ev	8.589
PM7_Energy_Gap_ev	7.44
PM7_Global_Hardness_ev	3.72
PM7_Global_Softness_ev	0.26881720430107525
PM7_Chemical_Potential_ev	-4.869
PM7_Electronigativity_ev	4.869
PM7_Back_Donation_Energy_ev	-0.93
PM7_Electrophilicity_ev	3.186446370967742
OPENEYE_Name	5-(dimethylamino)naphthalene-1-sulfonic acid
SMILES	c1cc2c(cccc2S(=O)(=O)O)c(c1)N(C)C
Canonical_SMILES	CN(c1cccc2c1cccc2S(=O)(=O)O)C
InChI	1/C12H13NO3S/c1-13(2)11-7-3-6-10-9(11)5-4-8-12(10)17(14,15)16/h3-8H,1-2H3,(H,14,15,16)/f/h14H
InChI_3D	1S/C12H13NO3S/c1-13(2)11-7-3-6-10-9(11)5-4-8-12(10)17(14,15)16/h3-8H,1-2H3,(H,14,15,16)
AuxInfo	1/1/N:11,12,1,2,4,3,5,6,7,8,9,10,13,14,15,16,17/E:(1,2)(14,15,16)/F:11,12,1,2,4,3,5,6,7,8,9,10,13,16,14,15,17/E:(1,2)(15,16)/CRV:17.6/rA:30nCCCCCCCCCCCCNOOOSHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s4;s3d7;d5s7;d6s8;;;s9s11s12;;;;s10d14d15s16;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;s16;/rC:0,1.0057,0;3.4748,.0022,0;.8679,1.5135,0;2.6038,-.4989,0;;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;.8679,-.4978,0;2.6012,1.5124,0;1.7334,-1.9981,0;.0014,-1.9975,0;.8676,-1.4978,0;1.5965,3.2597,0;3.5965,3.2651,0;2.5939,4.2624,0;2.5965,3.2624,0;-.4337,1.2544,0;3.9078,-.2479,0;.8679,2.0135,0;2.6037,-.9989,0;-.4327,-.2506,0;3.9064,1.258,0;1.9836,-1.5651,0;2.1664,-2.2482,0;1.4833,-2.431,0;.2512,-2.4306,0;-.2485,-1.5644,0;-.4317,-2.2474,0;2.1602,4.5112,0;
Duplicates	DB07376
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07376.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07376.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07376.sdf