CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI40594 (12917)

Formula C₁₄H₁₆N₂O₄S

MW 308.35

InChIKey FBZFLXJHAMMUQM-NMHRWYTENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.22

logP 3.1792

PSA 103.88

MR 80.5352

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.20814

PM7_Total_Energy_ev -3666.13652

PM7_Electronic_Energy_ev -24814.70124

PM7_Dipole_Debye 7.38488

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.271

PM7_LUMO_Energy_ev -1.08

PM7_COSMO_Area_square_ang 314.18

PM7_COSMO_Volue_cubic_ang 344.74

PM7_Electron_Affinity_ev 1.08

PM7_Ionization_Energy_ev 8.271

PM7_Energy_Gap_ev 7.191

PM7_Global_Hardness_ev 3.5955

PM7_Global_Softness_ev 0.27812543457099154

PM7_Chemical_Potential_ev -4.6755

PM7_Electronigativity_ev 4.6755

PM7_Back_Donation_Energy_ev -0.898875

PM7_Electrophilicity_ev 3.0399527534418023

OPENEYE_Name 5-(2-acetamidoethylamino)naphthalene-1-sulfonic acid

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

Canonical_SMILES CC(=O)NCCNc1cccc2c1cccc2S(=O)(=O)O

InChI 1/C14H16N2O4S/c1-10(17)15-8-9-16-13-6-2-5-12-11(13)4-3-7-14(12)21(18,19)20/h2-7,16H,8-9H2,1H3,(H,15,17)(H,18,19,20)/f/h15,18H

InChI_3D 1S/C14H16N2O4S/c1-10(17)15-8-9-16-13-6-2-5-12-11(13)4-3-7-14(12)21(18,19)20/h2-7,16H,8-9H2,1H3,(H,15,17)(H,18,19,20)

AuxInfo 1/1/N:12,1,2,4,3,5,6,14,13,11,7,8,9,10,16,15,17,18,19,20,21/E:(18,19,20)/F:12,1,2,4,3,5,6,14,13,11,7,8,9,10,16,15,17,20,18,19,21/E:(19,20)/CRV:21.6/rA:37nCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s4;s3d7;d5s7;d6s8;;s11;;s13;s9s13;s11s14;d11;;;;s10d18d19s20;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s14;s14;s15;s16;s20;/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;-1.7313,-3.997,0;-.8654,-4.4972,0;.0014,-1.9975,0;-.8648,-2.4972,0;.8676,-1.4978,0;-1.731,-2.997,0;-2.5975,-4.4967,0;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;-1.1156,-4.9302,0;-.6153,-4.0643,0;-.4325,-4.7474,0;.2512,-2.4306,0;-.2485,-1.5644,0;-.6149,-2.9303,0;-1.1147,-2.0641,0;1.3005,-1.7479,0;-2.1639,-2.7468,0;2.1602,4.5112,0;

Duplicates ChEBI40594

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040500-0000040749/ChEBI40594.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040500-0000040749/ChEBI40594.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040500-0000040749/ChEBI40594.sdf

Formula	C₁₄H₁₆N₂O₄S
MW	308.35
InChIKey	FBZFLXJHAMMUQM-NMHRWYTENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.22
logP	3.1792
PSA	103.88
MR	80.5352
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.20814
PM7_Total_Energy_ev	-3666.13652
PM7_Electronic_Energy_ev	-24814.70124
PM7_Dipole_Debye	7.38488
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.271
PM7_LUMO_Energy_ev	-1.08
PM7_COSMO_Area_square_ang	314.18
PM7_COSMO_Volue_cubic_ang	344.74
PM7_Electron_Affinity_ev	1.08
PM7_Ionization_Energy_ev	8.271
PM7_Energy_Gap_ev	7.191
PM7_Global_Hardness_ev	3.5955
PM7_Global_Softness_ev	0.27812543457099154
PM7_Chemical_Potential_ev	-4.6755
PM7_Electronigativity_ev	4.6755
PM7_Back_Donation_Energy_ev	-0.898875
PM7_Electrophilicity_ev	3.0399527534418023
OPENEYE_Name	5-(2-acetamidoethylamino)naphthalene-1-sulfonic acid
SMILES	c1cc2c(cccc2S(=O)(=O)O)c(c1)NCCNC(=O)C
Canonical_SMILES	CC(=O)NCCNc1cccc2c1cccc2S(=O)(=O)O
InChI	1/C14H16N2O4S/c1-10(17)15-8-9-16-13-6-2-5-12-11(13)4-3-7-14(12)21(18,19)20/h2-7,16H,8-9H2,1H3,(H,15,17)(H,18,19,20)/f/h15,18H
InChI_3D	1S/C14H16N2O4S/c1-10(17)15-8-9-16-13-6-2-5-12-11(13)4-3-7-14(12)21(18,19)20/h2-7,16H,8-9H2,1H3,(H,15,17)(H,18,19,20)
AuxInfo	1/1/N:12,1,2,4,3,5,6,14,13,11,7,8,9,10,16,15,17,18,19,20,21/E:(18,19,20)/F:12,1,2,4,3,5,6,14,13,11,7,8,9,10,16,15,17,20,18,19,21/E:(19,20)/CRV:21.6/rA:37nCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s4;s3d7;d5s7;d6s8;;s11;;s13;s9s13;s11s14;d11;;;;s10d18d19s20;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s14;s14;s15;s16;s20;/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;-1.7313,-3.997,0;-.8654,-4.4972,0;.0014,-1.9975,0;-.8648,-2.4972,0;.8676,-1.4978,0;-1.731,-2.997,0;-2.5975,-4.4967,0;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;-1.1156,-4.9302,0;-.6153,-4.0643,0;-.4325,-4.7474,0;.2512,-2.4306,0;-.2485,-1.5644,0;-.6149,-2.9303,0;-1.1147,-2.0641,0;1.3005,-1.7479,0;-2.1639,-2.7468,0;2.1602,4.5112,0;
Duplicates	ChEBI40594
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040500-0000040749/ChEBI40594.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040500-0000040749/ChEBI40594.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040500-0000040749/ChEBI40594.sdf