CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183690_t0 (98473)

Formula C₂₀H₁₄N₂O₅S

MW 394.4

InChIKey UBMAWPQLLCCKAM-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.14

logP 5.2532

PSA 155.35

MR 105.487

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.92222

PM7_Total_Energy_ev -4667.68629

PM7_Electronic_Energy_ev -35741.61566

PM7_Dipole_Debye 2.66104

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.733

PM7_LUMO_Energy_ev -1.358

PM7_COSMO_Area_square_ang 374.28

PM7_COSMO_Volue_cubic_ang 439.19

PM7_Electron_Affinity_ev 1.358

PM7_Ionization_Energy_ev 8.733

PM7_Energy_Gap_ev 7.375

PM7_Global_Hardness_ev 3.6875

PM7_Global_Softness_ev 0.2711864406779661

PM7_Chemical_Potential_ev -5.0455

PM7_Electronigativity_ev 5.0455

PM7_Back_Donation_Energy_ev -0.921875

PM7_Electrophilicity_ev 3.45180613559322

OPENEYE_Name 2-[4-(2-aminophenyl)sulfanyl-3-nitro-benzoyl]benzoic acid

SMILES c1ccc(c(c1)C(=O)c2ccc(c(c2)[N+](=O)[O-])Sc3ccccc3N)C(=O)O

Canonical_SMILES O[N](=O)c1cc(ccc1Sc1ccccc1N)C(=O)c1ccccc1C(=O)O

InChI 1/C20H14N2O5S/c21-15-7-3-4-8-17(15)28-18-10-9-12(11-16(18)22(26)27)19(23)13-5-1-2-6-14(13)20(24)25/h1-11H,21H2,(H,24,25)/f/h24H

InChI_3D 1S/C20H15N2O5S/c21-15-7-3-4-8-17(15)28-18-10-9-12(11-16(18)22(26)27)19(23)13-5-1-2-6-14(13)20(24)25/h1-11H,21H2,(H,24,25)(H,26,27)

AuxInfo 1/1/N:1,2,3,4,5,6,8,9,7,10,11,12,13,14,15,16,17,18,19,20,21,22,24,25,27,23,26,28/E:(24,25)(26,27)/F:1,2,3,4,5,6,8,9,7,10,11,12,13,14,15,16,17,18,19,20,21,22,24,27,25,23,26,28/E:(26,27)/CRV:22.5/rA:42nCCCCCCCCCCCCCCCCCCCCNN+O-OOOOSHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;s3;s4;d7;;s7d11;d5;d6s13;d8;s11;d9s15;s10d16;s12s13;s14;s15;s16;s22;d19;d20;d22;s20;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s27;/rC:;-.8675,.4975,0;9.1127,1.4784,0;8.2496,1.9834,0;.8675,.4975,0;-.8675,1.5027,0;4.114,1.6206,0;9.1127,.4783,0;7.3776,1.4834,0;4.9831,1.1155,0;3.2421,.1207,0;3.248,1.1207,0;.8675,1.5027,0;0,2.0104,0;8.2407,-.0217,0;4.1111,-.3845,0;7.3687,.4783,0;4.986,.1103,0;1.735,2.0001,0;0,3.0104,0;8.2407,-1.0217,0;4.1052,-1.3845,0;4.9683,-1.8896,0;1.7379,3.0001,0;.866,3.5104,0;3.2363,-1.8794,0;-.866,3.5104,0;5.8506,-.3922,0;0,-.5,0;-1.3001,.2469,0;9.5465,1.7271,0;8.2518,2.4834,0;1.3001,.2469,0;-1.3012,1.7514,0;4.1148,2.1206,0;9.5453,.2277,0;6.9461,1.736,0;5.4161,1.3655,0;2.808,-.1274,0;7.8077,-1.2717,0;8.6737,-1.2717,0;-.866,4.0104,0;

Duplicates ChEBI183690_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183690_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183690_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183690_t0.sdf

Formula	C₂₀H₁₄N₂O₅S
MW	394.4
InChIKey	UBMAWPQLLCCKAM-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.14
logP	5.2532
PSA	155.35
MR	105.487
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.92222
PM7_Total_Energy_ev	-4667.68629
PM7_Electronic_Energy_ev	-35741.61566
PM7_Dipole_Debye	2.66104
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.733
PM7_LUMO_Energy_ev	-1.358
PM7_COSMO_Area_square_ang	374.28
PM7_COSMO_Volue_cubic_ang	439.19
PM7_Electron_Affinity_ev	1.358
PM7_Ionization_Energy_ev	8.733
PM7_Energy_Gap_ev	7.375
PM7_Global_Hardness_ev	3.6875
PM7_Global_Softness_ev	0.2711864406779661
PM7_Chemical_Potential_ev	-5.0455
PM7_Electronigativity_ev	5.0455
PM7_Back_Donation_Energy_ev	-0.921875
PM7_Electrophilicity_ev	3.45180613559322
OPENEYE_Name	2-[4-(2-aminophenyl)sulfanyl-3-nitro-benzoyl]benzoic acid
SMILES	c1ccc(c(c1)C(=O)c2ccc(c(c2)[N+](=O)[O-])Sc3ccccc3N)C(=O)O
Canonical_SMILES	O[N](=O)c1cc(ccc1Sc1ccccc1N)C(=O)c1ccccc1C(=O)O
InChI	1/C20H14N2O5S/c21-15-7-3-4-8-17(15)28-18-10-9-12(11-16(18)22(26)27)19(23)13-5-1-2-6-14(13)20(24)25/h1-11H,21H2,(H,24,25)/f/h24H
InChI_3D	1S/C20H15N2O5S/c21-15-7-3-4-8-17(15)28-18-10-9-12(11-16(18)22(26)27)19(23)13-5-1-2-6-14(13)20(24)25/h1-11H,21H2,(H,24,25)(H,26,27)
AuxInfo	1/1/N:1,2,3,4,5,6,8,9,7,10,11,12,13,14,15,16,17,18,19,20,21,22,24,25,27,23,26,28/E:(24,25)(26,27)/F:1,2,3,4,5,6,8,9,7,10,11,12,13,14,15,16,17,18,19,20,21,22,24,27,25,23,26,28/E:(26,27)/CRV:22.5/rA:42nCCCCCCCCCCCCCCCCCCCCNN+O-OOOOSHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;s3;s4;d7;;s7d11;d5;d6s13;d8;s11;d9s15;s10d16;s12s13;s14;s15;s16;s22;d19;d20;d22;s20;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s27;/rC:;-.8675,.4975,0;9.1127,1.4784,0;8.2496,1.9834,0;.8675,.4975,0;-.8675,1.5027,0;4.114,1.6206,0;9.1127,.4783,0;7.3776,1.4834,0;4.9831,1.1155,0;3.2421,.1207,0;3.248,1.1207,0;.8675,1.5027,0;0,2.0104,0;8.2407,-.0217,0;4.1111,-.3845,0;7.3687,.4783,0;4.986,.1103,0;1.735,2.0001,0;0,3.0104,0;8.2407,-1.0217,0;4.1052,-1.3845,0;4.9683,-1.8896,0;1.7379,3.0001,0;.866,3.5104,0;3.2363,-1.8794,0;-.866,3.5104,0;5.8506,-.3922,0;0,-.5,0;-1.3001,.2469,0;9.5465,1.7271,0;8.2518,2.4834,0;1.3001,.2469,0;-1.3012,1.7514,0;4.1148,2.1206,0;9.5453,.2277,0;6.9461,1.736,0;5.4161,1.3655,0;2.808,-.1274,0;7.8077,-1.2717,0;8.6737,-1.2717,0;-.866,4.0104,0;
Duplicates	ChEBI183690_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183690_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183690_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183690_t0.sdf