CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01124 (1316)

Formula C₁₂H₁₈N₂O₃S

MW 270.35

InChIKey JLRGJRBPOGGCBT-KGCNKATMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.33

logP 3.6456

PSA 83.65

MR 69.9224

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.29056

PM7_Total_Energy_ev -3152.85448

PM7_Electronic_Energy_ev -21091.2663

PM7_Dipole_Debye 6.60738

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.887

PM7_LUMO_Energy_ev -0.285

PM7_COSMO_Area_square_ang 296.1

PM7_COSMO_Volue_cubic_ang 316.81

PM7_Electron_Affinity_ev 0.285

PM7_Ionization_Energy_ev 9.887

PM7_Energy_Gap_ev 9.602

PM7_Global_Hardness_ev 4.801

PM7_Global_Softness_ev 0.20828993959591752

PM7_Chemical_Potential_ev -5.086

PM7_Electronigativity_ev 5.086

PM7_Back_Donation_Energy_ev -1.20025

PM7_Electrophilicity_ev 2.6939591751718392

OPENEYE_Name 1-butyl-3-(p-tolylsulfonyl)urea

SMILES c1cc(ccc1C)S(=O)(=O)NC(=O)NCCCC

Canonical_SMILES CCCCNC(=O)NS(=O)(=O)c1ccc(cc1)C

InChI 1/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15)/f/h13-14H

InChI_3D 1S/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15)

AuxInfo 1/1/N:9,8,10,11,1,2,3,4,12,5,6,7,13,14,15,16,17,18/E:(5,6)(7,8)(16,17)/F:m/E:m/CRV:18.6/rA:36nCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;;s9;s10;s11;s7s12;s7;d7;;;s6s14d16d17;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,4.5104,0;0,-1,0;-4.3301,7.5104,0;-3.4641,7.0104,0;-2.5981,6.5104,0;-1.7321,6.0104,0;-.866,5.5104,0;0,4.0104,0;-1.7321,4.0104,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-4.5801,7.0774,0;-4.0801,7.9434,0;-4.7631,7.7604,0;-3.2141,7.4434,0;-3.7141,6.5774,0;-2.3481,6.9434,0;-2.8481,6.0774,0;-1.4821,6.4434,0;-1.9821,5.5774,0;-.433,5.7604,0;.433,4.2604,0;

Duplicates DB01124

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01124.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01124.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01124.sdf

Formula	C₁₂H₁₈N₂O₃S
MW	270.35
InChIKey	JLRGJRBPOGGCBT-KGCNKATMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.33
logP	3.6456
PSA	83.65
MR	69.9224
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.29056
PM7_Total_Energy_ev	-3152.85448
PM7_Electronic_Energy_ev	-21091.2663
PM7_Dipole_Debye	6.60738
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.887
PM7_LUMO_Energy_ev	-0.285
PM7_COSMO_Area_square_ang	296.1
PM7_COSMO_Volue_cubic_ang	316.81
PM7_Electron_Affinity_ev	0.285
PM7_Ionization_Energy_ev	9.887
PM7_Energy_Gap_ev	9.602
PM7_Global_Hardness_ev	4.801
PM7_Global_Softness_ev	0.20828993959591752
PM7_Chemical_Potential_ev	-5.086
PM7_Electronigativity_ev	5.086
PM7_Back_Donation_Energy_ev	-1.20025
PM7_Electrophilicity_ev	2.6939591751718392
OPENEYE_Name	1-butyl-3-(p-tolylsulfonyl)urea
SMILES	c1cc(ccc1C)S(=O)(=O)NC(=O)NCCCC
Canonical_SMILES	CCCCNC(=O)NS(=O)(=O)c1ccc(cc1)C
InChI	1/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15)/f/h13-14H
InChI_3D	1S/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15)
AuxInfo	1/1/N:9,8,10,11,1,2,3,4,12,5,6,7,13,14,15,16,17,18/E:(5,6)(7,8)(16,17)/F:m/E:m/CRV:18.6/rA:36nCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;;s9;s10;s11;s7s12;s7;d7;;;s6s14d16d17;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,4.5104,0;0,-1,0;-4.3301,7.5104,0;-3.4641,7.0104,0;-2.5981,6.5104,0;-1.7321,6.0104,0;-.866,5.5104,0;0,4.0104,0;-1.7321,4.0104,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-4.5801,7.0774,0;-4.0801,7.9434,0;-4.7631,7.7604,0;-3.2141,7.4434,0;-3.7141,6.5774,0;-2.3481,6.9434,0;-2.8481,6.0774,0;-1.4821,6.4434,0;-1.9821,5.5774,0;-.433,5.7604,0;.433,4.2604,0;
Duplicates	DB01124
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01124.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01124.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01124.sdf