CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02029 (2283)

Formula C₁₃H₁₇IN₂O

MW 344.19

InChIKey AQTBUVAFYDVTFD-LUXCBXFANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.19

logP 4.2093

PSA 41.13

MR 78.5834

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.44576

PM7_Total_Energy_ev -2718.17835

PM7_Electronic_Energy_ev -17593.15163

PM7_Dipole_Debye 5.96116

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.529

PM7_LUMO_Energy_ev -0.264

PM7_COSMO_Area_square_ang 295.99

PM7_COSMO_Volue_cubic_ang 321.67

PM7_Electron_Affinity_ev 0.264

PM7_Ionization_Energy_ev 8.529

PM7_Energy_Gap_ev 8.265

PM7_Global_Hardness_ev 4.1325

PM7_Global_Softness_ev 0.24198427102238354

PM7_Chemical_Potential_ev -4.3965

PM7_Electronigativity_ev 4.3965

PM7_Back_Donation_Energy_ev -1.033125

PM7_Electrophilicity_ev 2.338682667876588

OPENEYE_Name 1-cyclohexyl-3-(4-iodophenyl)urea

SMILES c1cc(ccc1NC(=O)NC2CCCCC2)I

Canonical_SMILES O=C(Nc1ccc(cc1)I)NC1CCCCC1

InChI 1/C13H17IN2O/c14-10-6-8-12(9-7-10)16-13(17)15-11-4-2-1-3-5-11/h6-9,11H,1-5H2,(H2,15,16,17)/f/h15-16H

InChI_3D 1S/C13H17IN2O/c14-10-6-8-12(9-7-10)16-13(17)15-11-4-2-1-3-5-11/h6-9,11H,1-5H2,(H2,15,16,17)

AuxInfo 1/1/N:8,9,10,11,12,3,4,1,2,6,13,5,7,17,15,14,16/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:34nCCCCCCCCCCCCCNNOIHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s8;s9;s10;s11s12;s5s7;s7s13;d7;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,-1.5,0;-3.0654,-5.2655,0;-2.0804,-5.0928,0;-3.712,-4.5026,0;-1.7385,-4.1475,0;-3.37,-3.5573,0;-2.3816,-3.375,0;0,-1,0;-.866,-2.5,0;-1.7321,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.4977,-5.5168,0;-2.894,-5.7352,0;-2.0804,-5.5928,0;-1.588,-5.1791,0;-4.1457,-4.2538,0;-4.0319,-4.8869,0;-1.3055,-4.3975,0;-1.4164,-3.7651,0;-3.373,-3.0573,0;-3.8628,-3.4724,0;-2.5544,-2.9058,0;.433,-1.25,0;-.433,-2.75,0;

Duplicates DB02029

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02029.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02029.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02029.sdf

Formula	C₁₃H₁₇IN₂O
MW	344.19
InChIKey	AQTBUVAFYDVTFD-LUXCBXFANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.19
logP	4.2093
PSA	41.13
MR	78.5834
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.44576
PM7_Total_Energy_ev	-2718.17835
PM7_Electronic_Energy_ev	-17593.15163
PM7_Dipole_Debye	5.96116
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.529
PM7_LUMO_Energy_ev	-0.264
PM7_COSMO_Area_square_ang	295.99
PM7_COSMO_Volue_cubic_ang	321.67
PM7_Electron_Affinity_ev	0.264
PM7_Ionization_Energy_ev	8.529
PM7_Energy_Gap_ev	8.265
PM7_Global_Hardness_ev	4.1325
PM7_Global_Softness_ev	0.24198427102238354
PM7_Chemical_Potential_ev	-4.3965
PM7_Electronigativity_ev	4.3965
PM7_Back_Donation_Energy_ev	-1.033125
PM7_Electrophilicity_ev	2.338682667876588
OPENEYE_Name	1-cyclohexyl-3-(4-iodophenyl)urea
SMILES	c1cc(ccc1NC(=O)NC2CCCCC2)I
Canonical_SMILES	O=C(Nc1ccc(cc1)I)NC1CCCCC1
InChI	1/C13H17IN2O/c14-10-6-8-12(9-7-10)16-13(17)15-11-4-2-1-3-5-11/h6-9,11H,1-5H2,(H2,15,16,17)/f/h15-16H
InChI_3D	1S/C13H17IN2O/c14-10-6-8-12(9-7-10)16-13(17)15-11-4-2-1-3-5-11/h6-9,11H,1-5H2,(H2,15,16,17)
AuxInfo	1/1/N:8,9,10,11,12,3,4,1,2,6,13,5,7,17,15,14,16/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:34nCCCCCCCCCCCCCNNOIHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s8;s9;s10;s11s12;s5s7;s7s13;d7;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,-1.5,0;-3.0654,-5.2655,0;-2.0804,-5.0928,0;-3.712,-4.5026,0;-1.7385,-4.1475,0;-3.37,-3.5573,0;-2.3816,-3.375,0;0,-1,0;-.866,-2.5,0;-1.7321,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.4977,-5.5168,0;-2.894,-5.7352,0;-2.0804,-5.5928,0;-1.588,-5.1791,0;-4.1457,-4.2538,0;-4.0319,-4.8869,0;-1.3055,-4.3975,0;-1.4164,-3.7651,0;-3.373,-3.0573,0;-3.8628,-3.4724,0;-2.5544,-2.9058,0;.433,-1.25,0;-.433,-2.75,0;
Duplicates	DB02029
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02029.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02029.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02029.sdf