CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06468_s0_p0 (5866)

Formula C₁₂H₁₇N₃O₃S

MW 283.34

InChIKey IWXNYAIICFKCTM-LOSBXOPWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.66

logP 3.1085

PSA 121.49

MR 73.4103

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.68966

PM7_Total_Energy_ev -3324.39447

PM7_Electronic_Energy_ev -22427.34484

PM7_Dipole_Debye 8.88141

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.457

PM7_LUMO_Energy_ev -1.101

PM7_COSMO_Area_square_ang 294.36

PM7_COSMO_Volue_cubic_ang 326.76

PM7_Electron_Affinity_ev 1.101

PM7_Ionization_Energy_ev 9.457

PM7_Energy_Gap_ev 8.356

PM7_Global_Hardness_ev 4.178

PM7_Global_Softness_ev 0.23934897079942558

PM7_Chemical_Potential_ev -5.279

PM7_Electronigativity_ev 5.279

PM7_Back_Donation_Energy_ev -1.0445

PM7_Electrophilicity_ev 3.335069530876017

OPENEYE_Name ~{N}-carbamimidoyl-4-isopropyl-3-methylsulfonyl-benzamide

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

Canonical_SMILES NC(=N)NC(=O)c1ccc(c(c1)S(=O)(=O)C)C(C)C

InChI 1/C12H17N3O3S/c1-7(2)9-5-4-8(11(16)15-12(13)14)6-10(9)19(3,17)18/h4-7H,1-3H3,(H4,13,14,15,16)/f/h13,15H,14H2

InChI_3D 1S/C12H17N3O3S/c1-7(2)9-5-4-8(11(16)15-12(13)14)6-10(9)19(3,17)18/h4-7H,1-3H3,(H4,13,14,15,16)

AuxInfo 1/1/N:9,10,11,1,2,3,12,4,5,6,7,8,13,14,15,16,17,18,19/E:(1,2)(13,14)(17,18)/F:m/E:(1,2)(17,18)/CRV:19.6/rA:36nCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;;;;s5s9s10;w8;s8;s7s8;d7;;;s6s11d17d18;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s15;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;3.4648,-.0063,0;-2.8831,1.5057,0;-3.2531,2.8707,0;0,4.0104,0;-2.3856,2.3732,0;3.4634,-1.0063,0;4.3316,.4925,0;2.5995,.495,0;1.7313,-1.0038,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-3.3168,1.7544,0;-2.4493,1.257,0;-3.1318,1.072,0;-3.5018,2.4369,0;-3.0044,3.3044,0;-3.6869,3.1194,0;-.5,4.0104,0;0,4.5104,0;.5,4.0104,0;-2.1369,2.807,0;3.896,-1.2569,0;4.3323,.9925,0;4.7642,.2418,0;2.6003,.995,0;

Duplicates DB06468_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06468_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06468_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06468_s0_p0.sdf

Formula	C₁₂H₁₇N₃O₃S
MW	283.34
InChIKey	IWXNYAIICFKCTM-LOSBXOPWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.66
logP	3.1085
PSA	121.49
MR	73.4103
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.68966
PM7_Total_Energy_ev	-3324.39447
PM7_Electronic_Energy_ev	-22427.34484
PM7_Dipole_Debye	8.88141
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.457
PM7_LUMO_Energy_ev	-1.101
PM7_COSMO_Area_square_ang	294.36
PM7_COSMO_Volue_cubic_ang	326.76
PM7_Electron_Affinity_ev	1.101
PM7_Ionization_Energy_ev	9.457
PM7_Energy_Gap_ev	8.356
PM7_Global_Hardness_ev	4.178
PM7_Global_Softness_ev	0.23934897079942558
PM7_Chemical_Potential_ev	-5.279
PM7_Electronigativity_ev	5.279
PM7_Back_Donation_Energy_ev	-1.0445
PM7_Electrophilicity_ev	3.335069530876017
OPENEYE_Name	~{N}-carbamimidoyl-4-isopropyl-3-methylsulfonyl-benzamide
SMILES	c1cc(c(cc1C(=O)NC(=N)N)S(=O)(=O)C)C(C)C
Canonical_SMILES	NC(=N)NC(=O)c1ccc(c(c1)S(=O)(=O)C)C(C)C
InChI	1/C12H17N3O3S/c1-7(2)9-5-4-8(11(16)15-12(13)14)6-10(9)19(3,17)18/h4-7H,1-3H3,(H4,13,14,15,16)/f/h13,15H,14H2
InChI_3D	1S/C12H17N3O3S/c1-7(2)9-5-4-8(11(16)15-12(13)14)6-10(9)19(3,17)18/h4-7H,1-3H3,(H4,13,14,15,16)
AuxInfo	1/1/N:9,10,11,1,2,3,12,4,5,6,7,8,13,14,15,16,17,18,19/E:(1,2)(13,14)(17,18)/F:m/E:(1,2)(17,18)/CRV:19.6/rA:36nCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;;;;s5s9s10;w8;s8;s7s8;d7;;;s6s11d17d18;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s15;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;3.4648,-.0063,0;-2.8831,1.5057,0;-3.2531,2.8707,0;0,4.0104,0;-2.3856,2.3732,0;3.4634,-1.0063,0;4.3316,.4925,0;2.5995,.495,0;1.7313,-1.0038,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-3.3168,1.7544,0;-2.4493,1.257,0;-3.1318,1.072,0;-3.5018,2.4369,0;-3.0044,3.3044,0;-3.6869,3.1194,0;-.5,4.0104,0;0,4.5104,0;.5,4.0104,0;-2.1369,2.807,0;3.896,-1.2569,0;4.3323,.9925,0;4.7642,.2418,0;2.6003,.995,0;
Duplicates	DB06468_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06468_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06468_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06468_s0_p0.sdf