CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13406 (11150)

Formula C₁₁H₁₇N₃O₃S

MW 271.33

InChIKey VDTNNGKXZGSZIP-KGCNKATMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.26

logP 3.5006

PSA 109.67

MR 69.3608

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.72273

PM7_Total_Energy_ev -3202.72122

PM7_Electronic_Energy_ev -21173.8096

PM7_Dipole_Debye 7.0688

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.862

PM7_LUMO_Energy_ev 0.005

PM7_COSMO_Area_square_ang 290.8

PM7_COSMO_Volue_cubic_ang 311.02

PM7_Electron_Affinity_ev -0.005

PM7_Ionization_Energy_ev 8.862

PM7_Energy_Gap_ev 8.867

PM7_Global_Hardness_ev 4.4335

PM7_Global_Softness_ev 0.22555543024698319

PM7_Chemical_Potential_ev -4.4285

PM7_Electronigativity_ev 4.4285

PM7_Back_Donation_Energy_ev -1.108375

PM7_Electrophilicity_ev 2.211752819442878

OPENEYE_Name 1-(4-aminophenyl)sulfonyl-3-butyl-urea

SMILES c1cc(ccc1N)S(=O)(=O)NC(=O)NCCCC

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

InChI 1/C11H17N3O3S/c1-2-3-8-13-11(15)14-18(16,17)10-6-4-9(12)5-7-10/h4-7H,2-3,8,12H2,1H3,(H2,13,14,15)/f/h13-14H

InChI_3D 1S/C11H17N3O3S/c1-2-3-8-13-11(15)14-18(16,17)10-6-4-9(12)5-7-10/h4-7H,2-3,8,12H2,1H3,(H2,13,14,15)

AuxInfo 1/1/N:8,9,10,1,2,3,4,11,5,6,7,12,13,14,15,16,17,18/E:(4,5)(6,7)(16,17)/F:m/E:m/CRV:18.6/rA:35nCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s9;s10;s5;s7s11;s7;d7;;;s6s14d16d17;s1;s2;s3;s4;s8;s8;s8;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;-4.3301,7.5104,0;-3.4641,7.0104,0;-2.5981,6.5104,0;-1.7321,6.0104,0;0,-1,0;-.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;-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,-1.25,0;-.433,-1.25,0;-.433,5.7604,0;.433,4.2604,0;

Duplicates DB13406

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13406.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13406.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13406.sdf

Formula	C₁₁H₁₇N₃O₃S
MW	271.33
InChIKey	VDTNNGKXZGSZIP-KGCNKATMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.26
logP	3.5006
PSA	109.67
MR	69.3608
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.72273
PM7_Total_Energy_ev	-3202.72122
PM7_Electronic_Energy_ev	-21173.8096
PM7_Dipole_Debye	7.0688
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.862
PM7_LUMO_Energy_ev	0.005
PM7_COSMO_Area_square_ang	290.8
PM7_COSMO_Volue_cubic_ang	311.02
PM7_Electron_Affinity_ev	-0.005
PM7_Ionization_Energy_ev	8.862
PM7_Energy_Gap_ev	8.867
PM7_Global_Hardness_ev	4.4335
PM7_Global_Softness_ev	0.22555543024698319
PM7_Chemical_Potential_ev	-4.4285
PM7_Electronigativity_ev	4.4285
PM7_Back_Donation_Energy_ev	-1.108375
PM7_Electrophilicity_ev	2.211752819442878
OPENEYE_Name	1-(4-aminophenyl)sulfonyl-3-butyl-urea
SMILES	c1cc(ccc1N)S(=O)(=O)NC(=O)NCCCC
Canonical_SMILES	CCCCNC(=O)NS(=O)(=O)c1ccc(cc1)N
InChI	1/C11H17N3O3S/c1-2-3-8-13-11(15)14-18(16,17)10-6-4-9(12)5-7-10/h4-7H,2-3,8,12H2,1H3,(H2,13,14,15)/f/h13-14H
InChI_3D	1S/C11H17N3O3S/c1-2-3-8-13-11(15)14-18(16,17)10-6-4-9(12)5-7-10/h4-7H,2-3,8,12H2,1H3,(H2,13,14,15)
AuxInfo	1/1/N:8,9,10,1,2,3,4,11,5,6,7,12,13,14,15,16,17,18/E:(4,5)(6,7)(16,17)/F:m/E:m/CRV:18.6/rA:35nCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s9;s10;s5;s7s11;s7;d7;;;s6s14d16d17;s1;s2;s3;s4;s8;s8;s8;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;-4.3301,7.5104,0;-3.4641,7.0104,0;-2.5981,6.5104,0;-1.7321,6.0104,0;0,-1,0;-.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;-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,-1.25,0;-.433,-1.25,0;-.433,5.7604,0;.433,4.2604,0;
Duplicates	DB13406
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13406.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13406.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13406.sdf