CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15783_p0 (12609)

Formula C₂₁H₂₃NO₃

MW 337.42

InChIKey QNPHCSSJLHAKSA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.89

logP 2.6848

PSA 38.77

MR 97.662

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.19806

PM7_Total_Energy_ev -3958.86646

PM7_Electronic_Energy_ev -32124.1609

PM7_Dipole_Debye 2.55356

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.942

PM7_LUMO_Energy_ev -0.047

PM7_COSMO_Area_square_ang 376.5

PM7_COSMO_Volue_cubic_ang 438.98

PM7_Electron_Affinity_ev 0.047

PM7_Ionization_Energy_ev 8.942

PM7_Energy_Gap_ev 8.895

PM7_Global_Hardness_ev 4.4475

PM7_Global_Softness_ev 0.22484541877459246

PM7_Chemical_Potential_ev -4.4945

PM7_Electronigativity_ev 4.4945

PM7_Back_Donation_Energy_ev -1.111875

PM7_Electrophilicity_ev 2.2709983417650363

OPENEYE_Name 2-(dimethylamino)ethyl 2,2-diphenyl-2-prop-2-ynoxy-acetate

SMILES C#CCOC(c1ccccc1)(c2ccccc2)C(=O)OCCN(C)C

Canonical_SMILES C#CCOC(c1ccccc1)(c1ccccc1)C(=O)OCCN(C)C

InChI 1/C21H23NO3/c1-4-16-25-21(18-11-7-5-8-12-18,19-13-9-6-10-14-19)20(23)24-17-15-22(2)3/h1,5-14H,15-17H2,2-3H3

InChI_3D 1S/C21H23NO3/c1-4-16-25-21(18-11-7-5-8-12-18,19-13-9-6-10-14-19)20(23)24-17-15-22(2)3/h1,5-14H,15-17H2,2-3H3

AuxInfo 1/0/N:1,16,17,2,3,4,5,6,7,8,9,10,11,12,19,18,20,13,14,15,21,22,23,24,25/E:(2,3)(5,6)(7,8,9,10)(11,12,13,14)(18,19)/rA:48nCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s3;d4;s4;s5;d6;s7;d8;d9s10;d11s12;;;;s2;;s19;s13s14s15;s16s17s19;d15;s15s20;s18s21;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;/rC:4,3.0104,0;3,3.0104,0;;0,6.7708,0;-.8675,.4975,0;.8675,.4975,0;.8675,6.2733,0;-.8675,6.2733,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,5.2681,0;-.8675,5.2681,0;0,2.0104,0;0,4.7604,0;-1,3.0104,0;-5,1.2783,0;-5,3.0104,0;2,3.0104,0;-3.5,2.1444,0;-2.5,2.1444,0;0,3.0104,0;-4.5,2.1444,0;-1.5,3.8764,0;-1.5,2.1444,0;1,3.0104,0;4.5,3.0104,0;0,-.5,0;0,7.2708,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,6.5239,0;-1.3002,6.5239,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,5.0194,0;-1.3012,5.0194,0;-4.567,1.0283,0;-5.433,1.5283,0;-5.25,.8453,0;-4.567,3.2604,0;-5.25,3.4434,0;-5.433,2.7604,0;2,2.5104,0;2,3.5104,0;-3.5,1.6444,0;-3.5,2.6444,0;-2.5,2.6444,0;-2.5,1.6444,0;

Duplicates DB15783_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15783_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15783_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15783_p0.sdf

Formula	C₂₁H₂₃NO₃
MW	337.42
InChIKey	QNPHCSSJLHAKSA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.89
logP	2.6848
PSA	38.77
MR	97.662
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.19806
PM7_Total_Energy_ev	-3958.86646
PM7_Electronic_Energy_ev	-32124.1609
PM7_Dipole_Debye	2.55356
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.942
PM7_LUMO_Energy_ev	-0.047
PM7_COSMO_Area_square_ang	376.5
PM7_COSMO_Volue_cubic_ang	438.98
PM7_Electron_Affinity_ev	0.047
PM7_Ionization_Energy_ev	8.942
PM7_Energy_Gap_ev	8.895
PM7_Global_Hardness_ev	4.4475
PM7_Global_Softness_ev	0.22484541877459246
PM7_Chemical_Potential_ev	-4.4945
PM7_Electronigativity_ev	4.4945
PM7_Back_Donation_Energy_ev	-1.111875
PM7_Electrophilicity_ev	2.2709983417650363
OPENEYE_Name	2-(dimethylamino)ethyl 2,2-diphenyl-2-prop-2-ynoxy-acetate
SMILES	C#CCOC(c1ccccc1)(c2ccccc2)C(=O)OCCN(C)C
Canonical_SMILES	C#CCOC(c1ccccc1)(c1ccccc1)C(=O)OCCN(C)C
InChI	1/C21H23NO3/c1-4-16-25-21(18-11-7-5-8-12-18,19-13-9-6-10-14-19)20(23)24-17-15-22(2)3/h1,5-14H,15-17H2,2-3H3
InChI_3D	1S/C21H23NO3/c1-4-16-25-21(18-11-7-5-8-12-18,19-13-9-6-10-14-19)20(23)24-17-15-22(2)3/h1,5-14H,15-17H2,2-3H3
AuxInfo	1/0/N:1,16,17,2,3,4,5,6,7,8,9,10,11,12,19,18,20,13,14,15,21,22,23,24,25/E:(2,3)(5,6)(7,8,9,10)(11,12,13,14)(18,19)/rA:48nCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s3;d4;s4;s5;d6;s7;d8;d9s10;d11s12;;;;s2;;s19;s13s14s15;s16s17s19;d15;s15s20;s18s21;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;/rC:4,3.0104,0;3,3.0104,0;;0,6.7708,0;-.8675,.4975,0;.8675,.4975,0;.8675,6.2733,0;-.8675,6.2733,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,5.2681,0;-.8675,5.2681,0;0,2.0104,0;0,4.7604,0;-1,3.0104,0;-5,1.2783,0;-5,3.0104,0;2,3.0104,0;-3.5,2.1444,0;-2.5,2.1444,0;0,3.0104,0;-4.5,2.1444,0;-1.5,3.8764,0;-1.5,2.1444,0;1,3.0104,0;4.5,3.0104,0;0,-.5,0;0,7.2708,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,6.5239,0;-1.3002,6.5239,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,5.0194,0;-1.3012,5.0194,0;-4.567,1.0283,0;-5.433,1.5283,0;-5.25,.8453,0;-4.567,3.2604,0;-5.25,3.4434,0;-5.433,2.7604,0;2,2.5104,0;2,3.5104,0;-3.5,1.6444,0;-3.5,2.6444,0;-2.5,2.6444,0;-2.5,1.6444,0;
Duplicates	DB15783_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15783_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15783_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15783_p0.sdf