CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00359 (344)

Formula C₁₀H₁₀N₄O₂S

MW 250.27

InChIKey SEEPANYCNGTZFQ-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.1

logP 2.5946

PSA 106.35

MR 63.5501

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.05668

PM7_Total_Energy_ev -2874.49688

PM7_Electronic_Energy_ev -17922.00448

PM7_Dipole_Debye 8.78954

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.019

PM7_LUMO_Energy_ev -0.757

PM7_COSMO_Area_square_ang 243.18

PM7_COSMO_Volue_cubic_ang 270.5

PM7_Electron_Affinity_ev 0.757

PM7_Ionization_Energy_ev 9.019

PM7_Energy_Gap_ev 8.262

PM7_Global_Hardness_ev 4.131

PM7_Global_Softness_ev 0.2420721374969741

PM7_Chemical_Potential_ev -4.888

PM7_Electronigativity_ev 4.888

PM7_Back_Donation_Energy_ev -1.03275

PM7_Electrophilicity_ev 2.8918595981602517

OPENEYE_Name 4-amino-~{N}-pyrimidin-2-yl-benzenesulfonamide

SMILES c1cc(ccc1N)S(=O)(=O)Nc2ncccn2

Canonical_SMILES Nc1ccc(cc1)S(=O)(=O)Nc1ncccn1

InChI 1/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14)/f/h14H

InChI_3D 1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14)

AuxInfo 1/1/N:5,1,2,3,4,6,7,8,9,10,13,11,12,14,15,16,17/E:(2,3)(4,5)(6,7)(12,13)(15,16)/F:m/E:m/CRV:17.6/rA:27nCCCCCCCCCCNNNNOOSHHHHHHHHHH/rB:;d1;s2;;d5;s5;s1d2;s3d4;;s6d10;d7s10;s8;s10;;;s9s14d15d16;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;/rC:3.4799,5.013,0;1.7449,5.018,0;3.477,4.0078,0;1.742,4.0128,0;;0,1.0051,0;.8674,-.4976,0;2.6139,5.513,0;2.608,3.5026,0;1.7348,1.0051,0;.8674,1.5126,0;1.7348,0,0;2.6167,6.513,0;2.6023,1.5026,0;3.6052,2.4997,0;1.6052,2.5055,0;2.6052,2.5026,0;3.9133,5.2623,0;1.313,5.2699,0;3.91,3.7578,0;1.3076,3.7653,0;-.4327,-.2506,0;-.4337,1.2538,0;.8674,-.9976,0;2.1845,6.7642,0;3.0505,6.7617,0;3.0346,1.2513,0;

Duplicates DB00359

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00359.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00359.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00359.sdf

Formula	C₁₀H₁₀N₄O₂S
MW	250.27
InChIKey	SEEPANYCNGTZFQ-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.1
logP	2.5946
PSA	106.35
MR	63.5501
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.05668
PM7_Total_Energy_ev	-2874.49688
PM7_Electronic_Energy_ev	-17922.00448
PM7_Dipole_Debye	8.78954
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.019
PM7_LUMO_Energy_ev	-0.757
PM7_COSMO_Area_square_ang	243.18
PM7_COSMO_Volue_cubic_ang	270.5
PM7_Electron_Affinity_ev	0.757
PM7_Ionization_Energy_ev	9.019
PM7_Energy_Gap_ev	8.262
PM7_Global_Hardness_ev	4.131
PM7_Global_Softness_ev	0.2420721374969741
PM7_Chemical_Potential_ev	-4.888
PM7_Electronigativity_ev	4.888
PM7_Back_Donation_Energy_ev	-1.03275
PM7_Electrophilicity_ev	2.8918595981602517
OPENEYE_Name	4-amino-~{N}-pyrimidin-2-yl-benzenesulfonamide
SMILES	c1cc(ccc1N)S(=O)(=O)Nc2ncccn2
Canonical_SMILES	Nc1ccc(cc1)S(=O)(=O)Nc1ncccn1
InChI	1/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14)/f/h14H
InChI_3D	1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14)
AuxInfo	1/1/N:5,1,2,3,4,6,7,8,9,10,13,11,12,14,15,16,17/E:(2,3)(4,5)(6,7)(12,13)(15,16)/F:m/E:m/CRV:17.6/rA:27nCCCCCCCCCCNNNNOOSHHHHHHHHHH/rB:;d1;s2;;d5;s5;s1d2;s3d4;;s6d10;d7s10;s8;s10;;;s9s14d15d16;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;/rC:3.4799,5.013,0;1.7449,5.018,0;3.477,4.0078,0;1.742,4.0128,0;;0,1.0051,0;.8674,-.4976,0;2.6139,5.513,0;2.608,3.5026,0;1.7348,1.0051,0;.8674,1.5126,0;1.7348,0,0;2.6167,6.513,0;2.6023,1.5026,0;3.6052,2.4997,0;1.6052,2.5055,0;2.6052,2.5026,0;3.9133,5.2623,0;1.313,5.2699,0;3.91,3.7578,0;1.3076,3.7653,0;-.4327,-.2506,0;-.4337,1.2538,0;.8674,-.9976,0;2.1845,6.7642,0;3.0505,6.7617,0;3.0346,1.2513,0;
Duplicates	DB00359
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00359.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00359.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00359.sdf