CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12861_s0_p0 (10624)

Formula C₁₁H₁₅N₃O₅S₂

MW 333.38

InChIKey GROMEQPXDKRRIE-RZSXHUMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.01

logP 2.7778

PSA 164.01

MR 76.8903

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -159.54867

PM7_Total_Energy_ev -3941.8923

PM7_Electronic_Energy_ev -27270.71385

PM7_Dipole_Debye 3.97955

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.633

PM7_LUMO_Energy_ev -1.592

PM7_COSMO_Area_square_ang 308.09

PM7_COSMO_Volue_cubic_ang 345.94

PM7_Electron_Affinity_ev 1.592

PM7_Ionization_Energy_ev 9.633

PM7_Energy_Gap_ev 8.041

PM7_Global_Hardness_ev 4.0205

PM7_Global_Softness_ev 0.24872528292500934

PM7_Chemical_Potential_ev -5.6125

PM7_Electronigativity_ev 5.6125

PM7_Back_Donation_Energy_ev -1.005125

PM7_Electrophilicity_ev 3.9174426377316256

OPENEYE_Name ~{N}-carbamimidoyl-2-methyl-4,5-bis(methylsulfonyl)benzamide

SMILES c1c(c(cc(c1S(=O)(=O)C)S(=O)(=O)C)C)C(=O)NC(=N)N

Canonical_SMILES NC(=N)NC(=O)c1cc(c(cc1C)S(=O)(=O)C)S(=O)(=O)C

InChI 1/C11H15N3O5S2/c1-6-4-8(20(2,16)17)9(21(3,18)19)5-7(6)10(15)14-11(12)13/h4-5H,1-3H3,(H4,12,13,14,15)/f/h12,14H,13H2

InChI_3D 1S/C11H15N3O5S2/c1-6-4-8(20(2,16)17)9(21(3,18)19)5-7(6)10(15)14-11(12)13/h4-5H,1-3H3,(H4,12,13,14,15)

AuxInfo 1/1/N:9,11,10,2,1,4,3,6,5,7,8,12,13,14,15,18,19,16,17,21,20/E:(12,13)(16,17)(18,19)/F:m/E:(16,17)(18,19)/CRV:20.6,21.6/rA:36nCCCCCCCCCCCNNNOOOOOSSHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;;s4;;;w8;s8;s7s8;d7;;;;;s5s10d16d17;s6s11d18d19;s1;s2;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s13;s14;/rC:-.8675,.4975,0;.8675,1.5027,0;;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;0,-1,0;-.866,-2.5,0;1.7328,-.0038,0;-3.2531,2.8707,0;0,4.7604,0;0,-3,0;-1.7321,-3,0;-.866,-1.5,0;.866,-1.5,0;-2.8831,1.5057,0;-1.8882,3.2407,0;-1,3.7604,0;1,3.7604,0;-2.3856,2.3732,0;0,3.7604,0;-1.3001,.2469,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;-3.0044,3.3044,0;-3.5018,2.4369,0;-3.6869,3.1194,0;-.5,4.7604,0;0,5.2604,0;.5,4.7604,0;0,-3.5,0;-2.1651,-2.75,0;-1.7321,-3.5,0;-1.299,-1.25,0;

Duplicates DB12861_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12861_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12861_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12861_s0_p0.sdf

Formula	C₁₁H₁₅N₃O₅S₂
MW	333.38
InChIKey	GROMEQPXDKRRIE-RZSXHUMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.01
logP	2.7778
PSA	164.01
MR	76.8903
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-159.54867
PM7_Total_Energy_ev	-3941.8923
PM7_Electronic_Energy_ev	-27270.71385
PM7_Dipole_Debye	3.97955
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.633
PM7_LUMO_Energy_ev	-1.592
PM7_COSMO_Area_square_ang	308.09
PM7_COSMO_Volue_cubic_ang	345.94
PM7_Electron_Affinity_ev	1.592
PM7_Ionization_Energy_ev	9.633
PM7_Energy_Gap_ev	8.041
PM7_Global_Hardness_ev	4.0205
PM7_Global_Softness_ev	0.24872528292500934
PM7_Chemical_Potential_ev	-5.6125
PM7_Electronigativity_ev	5.6125
PM7_Back_Donation_Energy_ev	-1.005125
PM7_Electrophilicity_ev	3.9174426377316256
OPENEYE_Name	~{N}-carbamimidoyl-2-methyl-4,5-bis(methylsulfonyl)benzamide
SMILES	c1c(c(cc(c1S(=O)(=O)C)S(=O)(=O)C)C)C(=O)NC(=N)N
Canonical_SMILES	NC(=N)NC(=O)c1cc(c(cc1C)S(=O)(=O)C)S(=O)(=O)C
InChI	1/C11H15N3O5S2/c1-6-4-8(20(2,16)17)9(21(3,18)19)5-7(6)10(15)14-11(12)13/h4-5H,1-3H3,(H4,12,13,14,15)/f/h12,14H,13H2
InChI_3D	1S/C11H15N3O5S2/c1-6-4-8(20(2,16)17)9(21(3,18)19)5-7(6)10(15)14-11(12)13/h4-5H,1-3H3,(H4,12,13,14,15)
AuxInfo	1/1/N:9,11,10,2,1,4,3,6,5,7,8,12,13,14,15,18,19,16,17,21,20/E:(12,13)(16,17)(18,19)/F:m/E:(16,17)(18,19)/CRV:20.6,21.6/rA:36nCCCCCCCCCCCNNNOOOOOSSHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;;s4;;;w8;s8;s7s8;d7;;;;;s5s10d16d17;s6s11d18d19;s1;s2;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s13;s14;/rC:-.8675,.4975,0;.8675,1.5027,0;;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;0,-1,0;-.866,-2.5,0;1.7328,-.0038,0;-3.2531,2.8707,0;0,4.7604,0;0,-3,0;-1.7321,-3,0;-.866,-1.5,0;.866,-1.5,0;-2.8831,1.5057,0;-1.8882,3.2407,0;-1,3.7604,0;1,3.7604,0;-2.3856,2.3732,0;0,3.7604,0;-1.3001,.2469,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;-3.0044,3.3044,0;-3.5018,2.4369,0;-3.6869,3.1194,0;-.5,4.7604,0;0,5.2604,0;.5,4.7604,0;0,-3.5,0;-2.1651,-2.75,0;-1.7321,-3.5,0;-1.299,-1.25,0;
Duplicates	DB12861_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12861_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12861_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12861_s0_p0.sdf