CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02660 (2940)

Formula C₁₅H₂₀N₂O₄

MW 292.33

InChIKey STTRYQAGHGJXJJ-ZHLVXTBQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.99

logP 3.5362

PSA 83.14

MR 79.1864

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.14317

PM7_Total_Energy_ev -3664.4027

PM7_Electronic_Energy_ev -25578.26833

PM7_Dipole_Debye 3.80011

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.825

PM7_LUMO_Energy_ev -0.366

PM7_COSMO_Area_square_ang 327.93

PM7_COSMO_Volue_cubic_ang 357.31

PM7_Electron_Affinity_ev 0.366

PM7_Ionization_Energy_ev 8.825

PM7_Energy_Gap_ev 8.459

PM7_Global_Hardness_ev 4.2295

PM7_Global_Softness_ev 0.23643456673365645

PM7_Chemical_Potential_ev -4.5955

PM7_Electronigativity_ev 4.5955

PM7_Back_Donation_Energy_ev -1.057375

PM7_Electrophilicity_ev 2.496585914410687

OPENEYE_Name [(~{E})-1-[3-(cyclopentoxy)-4-methoxy-phenyl]ethylideneamino] carbamate

SMILES c1cc(c(cc1C(=NOC(=O)N)C)OC2CCCC2)OC

Canonical_SMILES COc1ccc(cc1OC1CCCC1)/C(=N/OC(=O)N)/C

InChI 1/C15H20N2O4/c1-10(17-21-15(16)18)11-7-8-13(19-2)14(9-11)20-12-5-3-4-6-12/h7-9,12H,3-6H2,1-2H3,(H2,16,18)/f/h16H2

InChI_3D 1S/C15H20N2O4/c1-10(17-21-15(16)18)11-7-8-13(19-2)14(9-11)20-12-5-3-4-6-12/h7-9,12H,3-6H2,1-2H3,(H2,16,18)/b17-10+

AuxInfo 1/1/N:14,15,9,10,11,12,1,2,3,7,4,13,5,6,8,17,16,18,20,19,21/E:(3,4)(5,6)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;;s9;s9;s10;s11s12;s7;;w7;s8;d8;s6s13;s5s15;s8s16;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s17;s17;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;3.4677,1.9937,0;-1.5152,5.503,0;-2.4683,5.1951,0;-.9261,4.6932,0;-2.4681,4.1906,0;-1.5155,3.8854,0;1.7313,-1.0038,0;-2.5995,1.4976,0;2.5995,.495,0;3.4692,2.9937,0;4.333,1.4925,0;0,3.0104,0;-1.735,2.0001,0;2.601,1.495,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-1.7182,5.96,0;-1.0822,5.753,0;-2.9656,5.143,0;-2.5718,5.6843,0;-.5544,5.0277,0;-.5549,4.3583,0;-2.5707,3.7013,0;-2.9654,4.2421,0;-1.718,3.4282,0;2.2313,-1.0045,0;1.2313,-1.003,0;1.7306,-1.5038,0;-2.3483,1.0653,0;-3.0318,1.2463,0;-2.8508,1.9299,0;3.9026,3.2431,0;3.0366,3.2444,0;

Duplicates DB02660

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02660.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02660.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02660.sdf

Formula	C₁₅H₂₀N₂O₄
MW	292.33
InChIKey	STTRYQAGHGJXJJ-ZHLVXTBQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.99
logP	3.5362
PSA	83.14
MR	79.1864
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.14317
PM7_Total_Energy_ev	-3664.4027
PM7_Electronic_Energy_ev	-25578.26833
PM7_Dipole_Debye	3.80011
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.825
PM7_LUMO_Energy_ev	-0.366
PM7_COSMO_Area_square_ang	327.93
PM7_COSMO_Volue_cubic_ang	357.31
PM7_Electron_Affinity_ev	0.366
PM7_Ionization_Energy_ev	8.825
PM7_Energy_Gap_ev	8.459
PM7_Global_Hardness_ev	4.2295
PM7_Global_Softness_ev	0.23643456673365645
PM7_Chemical_Potential_ev	-4.5955
PM7_Electronigativity_ev	4.5955
PM7_Back_Donation_Energy_ev	-1.057375
PM7_Electrophilicity_ev	2.496585914410687
OPENEYE_Name	[(~{E})-1-[3-(cyclopentoxy)-4-methoxy-phenyl]ethylideneamino] carbamate
SMILES	c1cc(c(cc1C(=NOC(=O)N)C)OC2CCCC2)OC
Canonical_SMILES	COc1ccc(cc1OC1CCCC1)/C(=N/OC(=O)N)/C
InChI	1/C15H20N2O4/c1-10(17-21-15(16)18)11-7-8-13(19-2)14(9-11)20-12-5-3-4-6-12/h7-9,12H,3-6H2,1-2H3,(H2,16,18)/f/h16H2
InChI_3D	1S/C15H20N2O4/c1-10(17-21-15(16)18)11-7-8-13(19-2)14(9-11)20-12-5-3-4-6-12/h7-9,12H,3-6H2,1-2H3,(H2,16,18)/b17-10+
AuxInfo	1/1/N:14,15,9,10,11,12,1,2,3,7,4,13,5,6,8,17,16,18,20,19,21/E:(3,4)(5,6)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;;s9;s9;s10;s11s12;s7;;w7;s8;d8;s6s13;s5s15;s8s16;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s17;s17;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;3.4677,1.9937,0;-1.5152,5.503,0;-2.4683,5.1951,0;-.9261,4.6932,0;-2.4681,4.1906,0;-1.5155,3.8854,0;1.7313,-1.0038,0;-2.5995,1.4976,0;2.5995,.495,0;3.4692,2.9937,0;4.333,1.4925,0;0,3.0104,0;-1.735,2.0001,0;2.601,1.495,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-1.7182,5.96,0;-1.0822,5.753,0;-2.9656,5.143,0;-2.5718,5.6843,0;-.5544,5.0277,0;-.5549,4.3583,0;-2.5707,3.7013,0;-2.9654,4.2421,0;-1.718,3.4282,0;2.2313,-1.0045,0;1.2313,-1.003,0;1.7306,-1.5038,0;-2.3483,1.0653,0;-3.0318,1.2463,0;-2.8508,1.9299,0;3.9026,3.2431,0;3.0366,3.2444,0;
Duplicates	DB02660
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02660.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02660.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02660.sdf