CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15795_p0 (12620)

Formula C₂₀H₂₅NO₂

MW 311.42

InChIKey JGOAIQNSOGZNBX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

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 4.3

logP 3.7035

PSA 29.54

MR 93.725

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.13039

PM7_Total_Energy_ev -3570.36321

PM7_Electronic_Energy_ev -27696.369

PM7_Dipole_Debye 3.10475

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.751

PM7_LUMO_Energy_ev -0.02

PM7_COSMO_Area_square_ang 368.7

PM7_COSMO_Volue_cubic_ang 414.31

PM7_Electron_Affinity_ev 0.02

PM7_Ionization_Energy_ev 8.751

PM7_Energy_Gap_ev 8.731

PM7_Global_Hardness_ev 4.3655

PM7_Global_Softness_ev 0.2290688351849731

PM7_Chemical_Potential_ev -4.3855

PM7_Electronigativity_ev 4.3855

PM7_Back_Donation_Energy_ev -1.091375

PM7_Electrophilicity_ev 2.202795813767037

OPENEYE_Name 2-(diethylamino)ethyl 2,2-diphenylacetate

SMILES c1ccc(cc1)C(c2ccccc2)C(=O)OCCN(CC)CC

Canonical_SMILES CCN(CCOC(=O)C(c1ccccc1)c1ccccc1)CC

InChI 1/C20H25NO2/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19H,3-4,15-16H2,1-2H3

InChI_3D 1S/C20H25NO2/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19H,3-4,15-16H2,1-2H3

AuxInfo 1/0/N:14,15,16,17,1,2,3,4,5,6,7,8,9,10,18,19,11,12,20,13,21,22,23/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(17,18)/rA:48nCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s14;s15;;s18;s11s12s13;s16s17s18;d13;s13s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;/rC:;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;-5.5,3.8764,0;-5.5,.4123,0;-5,3.0104,0;-5,1.2783,0;-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;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;-5.067,4.1264,0;-5.933,3.6264,0;-5.75,4.3094,0;-5.067,.1623,0;-5.933,.6623,0;-5.75,-.0207,0;-5.433,2.7604,0;-4.567,3.2604,0;-5.433,1.5283,0;-4.567,1.0283,0;-3.5,2.6444,0;-3.5,1.6444,0;-2.5,2.6444,0;-2.5,1.6444,0;.5,3.0104,0;

Duplicates DB15795_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15795_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15795_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15795_p0.sdf

Formula	C₂₀H₂₅NO₂
MW	311.42
InChIKey	JGOAIQNSOGZNBX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
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	4.3
logP	3.7035
PSA	29.54
MR	93.725
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.13039
PM7_Total_Energy_ev	-3570.36321
PM7_Electronic_Energy_ev	-27696.369
PM7_Dipole_Debye	3.10475
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.751
PM7_LUMO_Energy_ev	-0.02
PM7_COSMO_Area_square_ang	368.7
PM7_COSMO_Volue_cubic_ang	414.31
PM7_Electron_Affinity_ev	0.02
PM7_Ionization_Energy_ev	8.751
PM7_Energy_Gap_ev	8.731
PM7_Global_Hardness_ev	4.3655
PM7_Global_Softness_ev	0.2290688351849731
PM7_Chemical_Potential_ev	-4.3855
PM7_Electronigativity_ev	4.3855
PM7_Back_Donation_Energy_ev	-1.091375
PM7_Electrophilicity_ev	2.202795813767037
OPENEYE_Name	2-(diethylamino)ethyl 2,2-diphenylacetate
SMILES	c1ccc(cc1)C(c2ccccc2)C(=O)OCCN(CC)CC
Canonical_SMILES	CCN(CCOC(=O)C(c1ccccc1)c1ccccc1)CC
InChI	1/C20H25NO2/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19H,3-4,15-16H2,1-2H3
InChI_3D	1S/C20H25NO2/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19H,3-4,15-16H2,1-2H3
AuxInfo	1/0/N:14,15,16,17,1,2,3,4,5,6,7,8,9,10,18,19,11,12,20,13,21,22,23/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(17,18)/rA:48nCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s14;s15;;s18;s11s12s13;s16s17s18;d13;s13s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;/rC:;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;-5.5,3.8764,0;-5.5,.4123,0;-5,3.0104,0;-5,1.2783,0;-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;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;-5.067,4.1264,0;-5.933,3.6264,0;-5.75,4.3094,0;-5.067,.1623,0;-5.933,.6623,0;-5.75,-.0207,0;-5.433,2.7604,0;-4.567,3.2604,0;-5.433,1.5283,0;-4.567,1.0283,0;-3.5,2.6444,0;-3.5,1.6444,0;-2.5,2.6444,0;-2.5,1.6444,0;.5,3.0104,0;
Duplicates	DB15795_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15795_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15795_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15795_p0.sdf