CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38219 (12281)

Formula C₁₀H₉NO₃S

MW 223.25

InChIKey NRZRRZAVMCAKEP-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.48

logP 3.3307

PSA 88.77

MR 58.2112

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.68144

PM7_Total_Energy_ev -2598.54603

PM7_Electronic_Energy_ev -14890.06092

PM7_Dipole_Debye 6.72895

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.618

PM7_LUMO_Energy_ev -1.029

PM7_COSMO_Area_square_ang 219.65

PM7_COSMO_Volue_cubic_ang 234.6

PM7_Electron_Affinity_ev 1.029

PM7_Ionization_Energy_ev 8.618

PM7_Energy_Gap_ev 7.589

PM7_Global_Hardness_ev 3.7945

PM7_Global_Softness_ev 0.2635393332454869

PM7_Chemical_Potential_ev -4.8235

PM7_Electronigativity_ev 4.8235

PM7_Back_Donation_Energy_ev -0.948625

PM7_Electrophilicity_ev 3.0657731255764924

OPENEYE_Name 4-aminonaphthalene-1-sulfonic acid

SMILES c1ccc2c(c1)c(ccc2S(=O)(=O)O)N

Canonical_SMILES Nc1ccc(c2c1cccc2)S(=O)(=O)O

InChI 1/C10H9NO3S/c11-9-5-6-10(15(12,13)14)8-4-2-1-3-7(8)9/h1-6H,11H2,(H,12,13,14)/f/h12H

InChI_3D 1S/C10H9NO3S/c11-9-5-6-10(15(12,13)14)8-4-2-1-3-7(8)9/h1-6H,11H2,(H,12,13,14)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15/E:(12,13,14)/F:1,2,3,4,5,6,7,8,9,10,11,14,12,13,15/E:(13,14)/CRV:15.6/rA:24nCCCCCCCCCCNOOOSHHHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d5s7;d6s8;s9;;;;s10d12d13s14;s1;s2;s3;s4;s5;s6;s11;s11;s14;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;3.4748,.0022,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;2.6012,1.5124,0;2.6037,-1.4989,0;1.5965,3.2597,0;3.5965,3.2651,0;2.5939,4.2624,0;2.5965,3.2624,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9078,-.2478,0;3.9064,1.258,0;3.0367,-1.749,0;2.1706,-1.7488,0;2.1602,4.5112,0;

Duplicates ChEBI38219

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38219.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38219.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38219.sdf

Formula	C₁₀H₉NO₃S
MW	223.25
InChIKey	NRZRRZAVMCAKEP-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.48
logP	3.3307
PSA	88.77
MR	58.2112
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.68144
PM7_Total_Energy_ev	-2598.54603
PM7_Electronic_Energy_ev	-14890.06092
PM7_Dipole_Debye	6.72895
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.618
PM7_LUMO_Energy_ev	-1.029
PM7_COSMO_Area_square_ang	219.65
PM7_COSMO_Volue_cubic_ang	234.6
PM7_Electron_Affinity_ev	1.029
PM7_Ionization_Energy_ev	8.618
PM7_Energy_Gap_ev	7.589
PM7_Global_Hardness_ev	3.7945
PM7_Global_Softness_ev	0.2635393332454869
PM7_Chemical_Potential_ev	-4.8235
PM7_Electronigativity_ev	4.8235
PM7_Back_Donation_Energy_ev	-0.948625
PM7_Electrophilicity_ev	3.0657731255764924
OPENEYE_Name	4-aminonaphthalene-1-sulfonic acid
SMILES	c1ccc2c(c1)c(ccc2S(=O)(=O)O)N
Canonical_SMILES	Nc1ccc(c2c1cccc2)S(=O)(=O)O
InChI	1/C10H9NO3S/c11-9-5-6-10(15(12,13)14)8-4-2-1-3-7(8)9/h1-6H,11H2,(H,12,13,14)/f/h12H
InChI_3D	1S/C10H9NO3S/c11-9-5-6-10(15(12,13)14)8-4-2-1-3-7(8)9/h1-6H,11H2,(H,12,13,14)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15/E:(12,13,14)/F:1,2,3,4,5,6,7,8,9,10,11,14,12,13,15/E:(13,14)/CRV:15.6/rA:24nCCCCCCCCCCNOOOSHHHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d5s7;d6s8;s9;;;;s10d12d13s14;s1;s2;s3;s4;s5;s6;s11;s11;s14;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;3.4748,.0022,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;2.6012,1.5124,0;2.6037,-1.4989,0;1.5965,3.2597,0;3.5965,3.2651,0;2.5939,4.2624,0;2.5965,3.2624,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9078,-.2478,0;3.9064,1.258,0;3.0367,-1.749,0;2.1706,-1.7488,0;2.1602,4.5112,0;
Duplicates	ChEBI38219
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38219.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38219.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38219.sdf