CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13787_p0 (11577)

Formula C₁₇H₂₃NO₂

MW 273.37

InChIKey WDEFBBTXULIOBB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.2

logP 2.7677

PSA 29.54

MR 80.954

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.30396

PM7_Total_Energy_ev -3174.55719

PM7_Electronic_Energy_ev -25110.65431

PM7_Dipole_Debye 2.24224

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.412

PM7_LUMO_Energy_ev 0.369

PM7_COSMO_Area_square_ang 297.8

PM7_COSMO_Volue_cubic_ang 357.17

PM7_Electron_Affinity_ev -0.369

PM7_Ionization_Energy_ev 8.412

PM7_Energy_Gap_ev 8.781

PM7_Global_Hardness_ev 4.3905

PM7_Global_Softness_ev 0.2277644915157727

PM7_Chemical_Potential_ev -4.0215

PM7_Electronigativity_ev 4.0215

PM7_Back_Donation_Energy_ev -1.097625

PM7_Electrophilicity_ev 1.8417563204646397

OPENEYE_Name ethyl (1~{S},2~{R})-2-(dimethylamino)-1-phenyl-cyclohex-3-ene-1-carboxylate

SMILES c1ccc(cc1)C2(CCC=CC2N(C)C)C(=O)OCC

Canonical_SMILES CCOC(=O)[C@@]1(CCC=C[C@H]1N(C)C)c1ccccc1

InChI 1/C17H23NO2/c1-4-20-16(19)17(14-10-6-5-7-11-14)13-9-8-12-15(17)18(2)3/h5-8,10-12,15H,4,9,13H2,1-3H3

InChI_3D 1S/C17H23NO2/c1-4-20-16(19)17(14-10-6-5-7-11-14)13-9-8-12-15(17)18(2)3/h5-8,10-12,15H,4,9,13H2,1-3H3/t15-,17+/m1/s1

AuxInfo 1/0/N:14,15,16,17,1,2,3,7,10,4,5,8,11,6,12,9,13,18,19,20/E:(2,3)(6,7)(10,11)/rA:43cCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s7;s10;s8;s6s9s11s12;;;;s14;s12s15s16;d9;s9s17;s1;s2;s3;s4;s5;s7;s8;s10;s10;s11;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.2953,4.5479,0;-1.6382,3.6085,0;1.7246,2.7133,0;-.3113,4.7264,0;.3363,3.9576,0;-.9906,2.8398,0;0,3.0104,0;4.0413,1.4354,0;-3.3721,2.4648,0;-2.5061,.9648,0;3.0558,1.6052,0;-2.5061,1.9648,0;2.3644,3.4819,0;2.0703,1.775,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.6174,4.9303,0;-2.1306,3.5214,0;.121,4.9776,0;-.4841,5.1955,0;.7708,3.7102,0;.6562,4.3419,0;-.8205,2.3696,0;4.1262,1.9282,0;3.9564,.9427,0;4.534,1.3505,0;-3.1221,2.8978,0;-3.6221,2.0317,0;-3.8051,2.7148,0;-3.0061,.9648,0;-2.0061,.9648,0;-2.5061,.4648,0;3.1407,2.0979,0;2.9709,1.1124,0;

Duplicates DB13787_p0;DB16731_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13787_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13787_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13787_p0.sdf

Formula	C₁₇H₂₃NO₂
MW	273.37
InChIKey	WDEFBBTXULIOBB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.2
logP	2.7677
PSA	29.54
MR	80.954
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.30396
PM7_Total_Energy_ev	-3174.55719
PM7_Electronic_Energy_ev	-25110.65431
PM7_Dipole_Debye	2.24224
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.412
PM7_LUMO_Energy_ev	0.369
PM7_COSMO_Area_square_ang	297.8
PM7_COSMO_Volue_cubic_ang	357.17
PM7_Electron_Affinity_ev	-0.369
PM7_Ionization_Energy_ev	8.412
PM7_Energy_Gap_ev	8.781
PM7_Global_Hardness_ev	4.3905
PM7_Global_Softness_ev	0.2277644915157727
PM7_Chemical_Potential_ev	-4.0215
PM7_Electronigativity_ev	4.0215
PM7_Back_Donation_Energy_ev	-1.097625
PM7_Electrophilicity_ev	1.8417563204646397
OPENEYE_Name	ethyl (1~{S},2~{R})-2-(dimethylamino)-1-phenyl-cyclohex-3-ene-1-carboxylate
SMILES	c1ccc(cc1)C2(CCC=CC2N(C)C)C(=O)OCC
Canonical_SMILES	CCOC(=O)[C@@]1(CCC=C[C@H]1N(C)C)c1ccccc1
InChI	1/C17H23NO2/c1-4-20-16(19)17(14-10-6-5-7-11-14)13-9-8-12-15(17)18(2)3/h5-8,10-12,15H,4,9,13H2,1-3H3
InChI_3D	1S/C17H23NO2/c1-4-20-16(19)17(14-10-6-5-7-11-14)13-9-8-12-15(17)18(2)3/h5-8,10-12,15H,4,9,13H2,1-3H3/t15-,17+/m1/s1
AuxInfo	1/0/N:14,15,16,17,1,2,3,7,10,4,5,8,11,6,12,9,13,18,19,20/E:(2,3)(6,7)(10,11)/rA:43cCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s7;s10;s8;s6s9s11s12;;;;s14;s12s15s16;d9;s9s17;s1;s2;s3;s4;s5;s7;s8;s10;s10;s11;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.2953,4.5479,0;-1.6382,3.6085,0;1.7246,2.7133,0;-.3113,4.7264,0;.3363,3.9576,0;-.9906,2.8398,0;0,3.0104,0;4.0413,1.4354,0;-3.3721,2.4648,0;-2.5061,.9648,0;3.0558,1.6052,0;-2.5061,1.9648,0;2.3644,3.4819,0;2.0703,1.775,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.6174,4.9303,0;-2.1306,3.5214,0;.121,4.9776,0;-.4841,5.1955,0;.7708,3.7102,0;.6562,4.3419,0;-.8205,2.3696,0;4.1262,1.9282,0;3.9564,.9427,0;4.534,1.3505,0;-3.1221,2.8978,0;-3.6221,2.0317,0;-3.8051,2.7148,0;-3.0061,.9648,0;-2.0061,.9648,0;-2.5061,.4648,0;3.1407,2.0979,0;2.9709,1.1124,0;
Duplicates	DB13787_p0;DB16731_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13787_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13787_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13787_p0.sdf