CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI45957 (13585)

Formula C₁₂H₁₁NO₇S₂

MW 345.34

InChIKey WGOQGHNONXFNJQ-RBZJJTFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.82

logP 3.5262

PSA 154.6

MR 77.9783

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -250.73021

PM7_Total_Energy_ev -4229.50366

PM7_Electronic_Energy_ev -28318.60006

PM7_Dipole_Debye 5.80131

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.434

PM7_LUMO_Energy_ev -1.833

PM7_COSMO_Area_square_ang 300.25

PM7_COSMO_Volue_cubic_ang 335.05

PM7_Electron_Affinity_ev 1.833

PM7_Ionization_Energy_ev 9.434

PM7_Energy_Gap_ev 7.601

PM7_Global_Hardness_ev 3.8005

PM7_Global_Softness_ev 0.26312327325351925

PM7_Chemical_Potential_ev -5.6335

PM7_Electronigativity_ev 5.6335

PM7_Back_Donation_Energy_ev -0.950125

PM7_Electrophilicity_ev 4.175282495724247

OPENEYE_Name 2-acetamidonaphthalene-1,5-disulfonic acid

SMILES c1cc2c(ccc(c2S(=O)(=O)O)NC(=O)C)c(c1)S(=O)(=O)O

Canonical_SMILES CC(=O)Nc1ccc2c(c1S(=O)(=O)O)cccc2S(=O)(=O)O

InChI 1/C12H11NO7S2/c1-7(14)13-10-6-5-8-9(12(10)22(18,19)20)3-2-4-11(8)21(15,16)17/h2-6H,1H3,(H,13,14)(H,15,16,17)(H,18,19,20)/f/h13,15,18H

InChI_3D 1S/C12H11NO7S2/c1-7(14)13-10-6-5-8-9(12(10)22(18,19)20)3-2-4-11(8)21(15,16)17/h2-6H,1H3,(H,13,14)(H,15,16,17)(H,18,19,20)

AuxInfo 1/1/N:12,1,2,5,3,4,11,7,6,8,9,10,13,14,15,16,19,17,18,20,21,22/E:(15,16,17)(18,19,20)/F:12,1,2,5,3,4,11,7,6,8,9,10,13,14,19,15,16,20,17,18,21,22/E:(16,17)(19,20)/CRV:21.6,22.6/rA:33nCCCCCCCCCCCCNOOOOOOOSSHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3d6;s4;d5s7;s6d8;;s11;s8s11;d11;;;;;;;s9d15d16s19;s10d17d18s20;s1;s2;s3;s4;s5;s12;s12;s12;s13;s19;s20;/rC:0,1.0057,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;;1.7358,1.0057,0;1.7371,0,0;3.4735,1.0079,0;.8679,-.4978,0;2.6012,1.5124,0;5.2056,1.0084,0;6.0714,1.5086,0;4.3394,1.5081,0;5.2058,.0084,0;1.8673,-2.2481,0;-.1327,-2.2475,0;1.5965,3.2597,0;3.5965,3.2651,0;.867,-3.2478,0;2.5939,4.2624,0;.8673,-2.2478,0;2.5965,3.2624,0;-.4337,1.2544,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;-.4327,-.2506,0;6.3216,1.0757,0;5.8213,1.9415,0;6.5044,1.7587,0;4.3393,2.0081,0;1.2999,-3.4979,0;2.1602,4.5112,0;

Duplicates ChEBI45957

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045750-0000045999/ChEBI45957.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045750-0000045999/ChEBI45957.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045750-0000045999/ChEBI45957.sdf

Formula	C₁₂H₁₁NO₇S₂
MW	345.34
InChIKey	WGOQGHNONXFNJQ-RBZJJTFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.82
logP	3.5262
PSA	154.6
MR	77.9783
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-250.73021
PM7_Total_Energy_ev	-4229.50366
PM7_Electronic_Energy_ev	-28318.60006
PM7_Dipole_Debye	5.80131
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.434
PM7_LUMO_Energy_ev	-1.833
PM7_COSMO_Area_square_ang	300.25
PM7_COSMO_Volue_cubic_ang	335.05
PM7_Electron_Affinity_ev	1.833
PM7_Ionization_Energy_ev	9.434
PM7_Energy_Gap_ev	7.601
PM7_Global_Hardness_ev	3.8005
PM7_Global_Softness_ev	0.26312327325351925
PM7_Chemical_Potential_ev	-5.6335
PM7_Electronigativity_ev	5.6335
PM7_Back_Donation_Energy_ev	-0.950125
PM7_Electrophilicity_ev	4.175282495724247
OPENEYE_Name	2-acetamidonaphthalene-1,5-disulfonic acid
SMILES	c1cc2c(ccc(c2S(=O)(=O)O)NC(=O)C)c(c1)S(=O)(=O)O
Canonical_SMILES	CC(=O)Nc1ccc2c(c1S(=O)(=O)O)cccc2S(=O)(=O)O
InChI	1/C12H11NO7S2/c1-7(14)13-10-6-5-8-9(12(10)22(18,19)20)3-2-4-11(8)21(15,16)17/h2-6H,1H3,(H,13,14)(H,15,16,17)(H,18,19,20)/f/h13,15,18H
InChI_3D	1S/C12H11NO7S2/c1-7(14)13-10-6-5-8-9(12(10)22(18,19)20)3-2-4-11(8)21(15,16)17/h2-6H,1H3,(H,13,14)(H,15,16,17)(H,18,19,20)
AuxInfo	1/1/N:12,1,2,5,3,4,11,7,6,8,9,10,13,14,15,16,19,17,18,20,21,22/E:(15,16,17)(18,19,20)/F:12,1,2,5,3,4,11,7,6,8,9,10,13,14,19,15,16,20,17,18,21,22/E:(16,17)(19,20)/CRV:21.6,22.6/rA:33nCCCCCCCCCCCCNOOOOOOOSSHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3d6;s4;d5s7;s6d8;;s11;s8s11;d11;;;;;;;s9d15d16s19;s10d17d18s20;s1;s2;s3;s4;s5;s12;s12;s12;s13;s19;s20;/rC:0,1.0057,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;;1.7358,1.0057,0;1.7371,0,0;3.4735,1.0079,0;.8679,-.4978,0;2.6012,1.5124,0;5.2056,1.0084,0;6.0714,1.5086,0;4.3394,1.5081,0;5.2058,.0084,0;1.8673,-2.2481,0;-.1327,-2.2475,0;1.5965,3.2597,0;3.5965,3.2651,0;.867,-3.2478,0;2.5939,4.2624,0;.8673,-2.2478,0;2.5965,3.2624,0;-.4337,1.2544,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;-.4327,-.2506,0;6.3216,1.0757,0;5.8213,1.9415,0;6.5044,1.7587,0;4.3393,2.0081,0;1.2999,-3.4979,0;2.1602,4.5112,0;
Duplicates	ChEBI45957
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045750-0000045999/ChEBI45957.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045750-0000045999/ChEBI45957.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045750-0000045999/ChEBI45957.sdf