CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06971 (6310)

Formula C₁₇H₁₇N₃O₃

MW 311.34

InChIKey GVMUNGGWXRKCEU-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.27

logP 3.02558

PSA 85.59

MR 84.5222

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.36159

PM7_Total_Energy_ev -3759.42144

PM7_Electronic_Energy_ev -25703.97628

PM7_Dipole_Debye 6.49568

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.149

PM7_LUMO_Energy_ev -0.903

PM7_COSMO_Area_square_ang 347.1

PM7_COSMO_Volue_cubic_ang 378.84

PM7_Electron_Affinity_ev 0.903

PM7_Ionization_Energy_ev 9.149

PM7_Energy_Gap_ev 8.246

PM7_Global_Hardness_ev 4.123

PM7_Global_Softness_ev 0.2425418384671356

PM7_Chemical_Potential_ev -5.026

PM7_Electronigativity_ev 5.026

PM7_Back_Donation_Energy_ev -1.03075

PM7_Electrophilicity_ev 3.0633853989813242

OPENEYE_Name 1-[2-[4-(4-cyanophenyl)phenoxy]ethyl]-3-hydroxy-1-methyl-urea

SMILES C(#N)c1ccc(cc1)c2ccc(cc2)OCCN(C(=O)NO)C

Canonical_SMILES ONC(=O)N(CCOc1ccc(cc1)c1ccc(cc1)C#N)C

InChI 1/C17H17N3O3/c1-20(17(21)19-22)10-11-23-16-8-6-15(7-9-16)14-4-2-13(12-18)3-5-14/h2-9,22H,10-11H2,1H3,(H,19,21)/f/h19H

InChI_3D 1S/C17H17N3O3/c1-20(17(21)19-22)10-11-23-16-8-6-15(7-9-16)14-4-2-13(12-18)3-5-14/h2-9,22H,10-11H2,1H3,(H,19,21)

AuxInfo 1/1/N:15,2,3,4,5,6,7,8,9,16,17,1,10,11,12,13,14,18,19,20,21,22,23/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;s1s2d3;s4d5;s6d7s11;s8d9;;;;s16;t1;s14;s14s15s16;d14;s19;s13s17;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s17;s17;s19;s22;/rC:0,-1,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,3.5079,0;.8675,3.5079,0;-.8675,4.5131,0;.8675,4.5131,0;;0,2.0104,0;0,3.0104,0;0,5.0208,0;-3.4641,7.0208,0;-2.5981,8.5208,0;-1.7321,7.0208,0;-.866,6.5208,0;0,-2,0;-4.3301,7.5208,0;-2.5981,7.5208,0;-3.4641,6.0208,0;-5.1962,7.0208,0;0,6.0208,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,3.2573,0;1.3001,3.2573,0;-1.3012,4.7618,0;1.3012,4.7618,0;-3.0981,8.5208,0;-2.0981,8.5208,0;-2.5981,9.0208,0;-1.9821,6.5878,0;-1.4821,7.4538,0;-.616,6.9538,0;-1.116,6.0878,0;-4.3301,8.0208,0;-5.6292,7.2708,0;

Duplicates DB06971

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06971.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06971.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06971.sdf

Formula	C₁₇H₁₇N₃O₃
MW	311.34
InChIKey	GVMUNGGWXRKCEU-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.27
logP	3.02558
PSA	85.59
MR	84.5222
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.36159
PM7_Total_Energy_ev	-3759.42144
PM7_Electronic_Energy_ev	-25703.97628
PM7_Dipole_Debye	6.49568
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.149
PM7_LUMO_Energy_ev	-0.903
PM7_COSMO_Area_square_ang	347.1
PM7_COSMO_Volue_cubic_ang	378.84
PM7_Electron_Affinity_ev	0.903
PM7_Ionization_Energy_ev	9.149
PM7_Energy_Gap_ev	8.246
PM7_Global_Hardness_ev	4.123
PM7_Global_Softness_ev	0.2425418384671356
PM7_Chemical_Potential_ev	-5.026
PM7_Electronigativity_ev	5.026
PM7_Back_Donation_Energy_ev	-1.03075
PM7_Electrophilicity_ev	3.0633853989813242
OPENEYE_Name	1-[2-[4-(4-cyanophenyl)phenoxy]ethyl]-3-hydroxy-1-methyl-urea
SMILES	C(#N)c1ccc(cc1)c2ccc(cc2)OCCN(C(=O)NO)C
Canonical_SMILES	ONC(=O)N(CCOc1ccc(cc1)c1ccc(cc1)C#N)C
InChI	1/C17H17N3O3/c1-20(17(21)19-22)10-11-23-16-8-6-15(7-9-16)14-4-2-13(12-18)3-5-14/h2-9,22H,10-11H2,1H3,(H,19,21)/f/h19H
InChI_3D	1S/C17H17N3O3/c1-20(17(21)19-22)10-11-23-16-8-6-15(7-9-16)14-4-2-13(12-18)3-5-14/h2-9,22H,10-11H2,1H3,(H,19,21)
AuxInfo	1/1/N:15,2,3,4,5,6,7,8,9,16,17,1,10,11,12,13,14,18,19,20,21,22,23/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;s1s2d3;s4d5;s6d7s11;s8d9;;;;s16;t1;s14;s14s15s16;d14;s19;s13s17;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s17;s17;s19;s22;/rC:0,-1,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,3.5079,0;.8675,3.5079,0;-.8675,4.5131,0;.8675,4.5131,0;;0,2.0104,0;0,3.0104,0;0,5.0208,0;-3.4641,7.0208,0;-2.5981,8.5208,0;-1.7321,7.0208,0;-.866,6.5208,0;0,-2,0;-4.3301,7.5208,0;-2.5981,7.5208,0;-3.4641,6.0208,0;-5.1962,7.0208,0;0,6.0208,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,3.2573,0;1.3001,3.2573,0;-1.3012,4.7618,0;1.3012,4.7618,0;-3.0981,8.5208,0;-2.0981,8.5208,0;-2.5981,9.0208,0;-1.9821,6.5878,0;-1.4821,7.4538,0;-.616,6.9538,0;-1.116,6.0878,0;-4.3301,8.0208,0;-5.6292,7.2708,0;
Duplicates	DB06971
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06971.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06971.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06971.sdf