CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12861_s0_p7 (10625)

Formula C₁₁H₁₆N₃O₅S₂

MW 334.38

InChIKey GROMEQPXDKRRIE-LZQOVYLKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.01

logP 2.992

PSA 166.18

MR 77.853

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.3719

PM7_Total_Energy_ev -3949.5034

PM7_Electronic_Energy_ev -27573.08905

PM7_Dipole_Debye 21.42619

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.274

PM7_LUMO_Energy_ev -4.994

PM7_COSMO_Area_square_ang 309.62

PM7_COSMO_Volue_cubic_ang 346.87

PM7_Electron_Affinity_ev 4.994

PM7_Ionization_Energy_ev 13.274

PM7_Energy_Gap_ev 8.28

PM7_Global_Hardness_ev 4.14

PM7_Global_Softness_ev 0.24154589371980675

PM7_Chemical_Potential_ev -9.134

PM7_Electronigativity_ev 9.134

PM7_Back_Donation_Energy_ev -1.035

PM7_Electrophilicity_ev 10.076081642512078

OPENEYE_Name [amino-[[2-methyl-4,5-bis(methylsulfonyl)benzoyl]amino]methylene]ammonium

SMILES c1c(c(cc(c1S(=O)(=O)C)S(=O)(=O)C)C)C(=O)NC(=[NH2+])N

Canonical_SMILES NC(=[NH2])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)/p+1/fC11H16N3O5S2/h14H,12-13H2/q+1

InChI_3D 1S/C11H16N3O5S2/c1-6-4-8(20(2,16)17)9(21(3,18)19)5-7(6)10(15)14-11(12)13/h4-5H,12-13H2,1-3H3,(H,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:m/CRV:20.6,21.6/rA:37nCCCCCCCCCCCN+NNOOOOOSSHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;;s4;;;d8;s8;s7s8;d7;;;;;s5s10d16d17;s6s11d18d19;s1;s2;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s13;s14;s12;/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;.433,-2.75,0;

Duplicates DB12861_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12861_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12861_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12861_s0_p7.sdf

Formula	C₁₁H₁₆N₃O₅S₂
MW	334.38
InChIKey	GROMEQPXDKRRIE-LZQOVYLKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.01
logP	2.992
PSA	166.18
MR	77.853
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.3719
PM7_Total_Energy_ev	-3949.5034
PM7_Electronic_Energy_ev	-27573.08905
PM7_Dipole_Debye	21.42619
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.274
PM7_LUMO_Energy_ev	-4.994
PM7_COSMO_Area_square_ang	309.62
PM7_COSMO_Volue_cubic_ang	346.87
PM7_Electron_Affinity_ev	4.994
PM7_Ionization_Energy_ev	13.274
PM7_Energy_Gap_ev	8.28
PM7_Global_Hardness_ev	4.14
PM7_Global_Softness_ev	0.24154589371980675
PM7_Chemical_Potential_ev	-9.134
PM7_Electronigativity_ev	9.134
PM7_Back_Donation_Energy_ev	-1.035
PM7_Electrophilicity_ev	10.076081642512078
OPENEYE_Name	[amino-[[2-methyl-4,5-bis(methylsulfonyl)benzoyl]amino]methylene]ammonium
SMILES	c1c(c(cc(c1S(=O)(=O)C)S(=O)(=O)C)C)C(=O)NC(=[NH2+])N
Canonical_SMILES	NC(=[NH2])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)/p+1/fC11H16N3O5S2/h14H,12-13H2/q+1
InChI_3D	1S/C11H16N3O5S2/c1-6-4-8(20(2,16)17)9(21(3,18)19)5-7(6)10(15)14-11(12)13/h4-5H,12-13H2,1-3H3,(H,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:m/CRV:20.6,21.6/rA:37nCCCCCCCCCCCN+NNOOOOOSSHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;;s4;;;d8;s8;s7s8;d7;;;;;s5s10d16d17;s6s11d18d19;s1;s2;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s13;s14;s12;/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;.433,-2.75,0;
Duplicates	DB12861_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12861_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12861_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12861_s0_p7.sdf