CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01562_p0 (1783)

Formula C₂₁H₂₅NO₂

MW 323.43

InChIKey BVURVTVDNWSNFN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 2

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 4.15

logP 3.7214

PSA 29.54

MR 100.216

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.70223

PM7_Total_Energy_ev -3693.55847

PM7_Electronic_Energy_ev -29746.89592

PM7_Dipole_Debye 1.85957

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.784

PM7_LUMO_Energy_ev 0.105

PM7_COSMO_Area_square_ang 361.64

PM7_COSMO_Volue_cubic_ang 418.01

PM7_Electron_Affinity_ev -0.105

PM7_Ionization_Energy_ev 8.784

PM7_Energy_Gap_ev 8.889

PM7_Global_Hardness_ev 4.4445

PM7_Global_Softness_ev 0.22499718753515582

PM7_Chemical_Potential_ev -4.3395

PM7_Electronigativity_ev 4.3395

PM7_Back_Donation_Energy_ev -1.111125

PM7_Electrophilicity_ev 2.1184902969962875

OPENEYE_Name [4-phenyl-1-(2-phenylethyl)-4-piperidyl] acetate

SMILES c1ccc(cc1)C2(CCN(CC2)CCc3ccccc3)OC(=O)C

Canonical_SMILES CC(=O)OC1(CCN(CC1)CCc1ccccc1)c1ccccc1

InChI 1/C21H25NO2/c1-18(23)24-21(20-10-6-3-7-11-20)13-16-22(17-14-21)15-12-19-8-4-2-5-9-19/h2-11H,12-17H2,1H3

InChI_3D 1S/C21H25NO2/c1-18(23)24-21(20-10-6-3-7-11-20)13-16-22(17-14-21)15-12-19-8-4-2-5-9-19/h2-11H,12-17H2,1H3

AuxInfo 1/0/N:19,2,1,5,6,3,4,9,10,7,8,20,14,15,21,16,17,13,12,11,18,22,23,24/E:(4,5)(6,7)(8,9)(10,11)(13,14)(16,17)/rA:49nCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s14;s15;s11s14s15;s13;s12;s20;s16s17s21;d13;s13s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s19;s20;s20;s21;s21;/rC:2.4144,-2.883,0;0,7.0208,0;1.4298,-3.0585,0;2.76,-1.9446,0;.8675,6.5233,0;-.8675,6.5233,0;.7845,-2.2879,0;2.1146,-1.1739,0;.8675,5.5181,0;-.8675,5.5181,0;1.1236,-1.3417,0;0,5.0104,0;-2.1086,-1.169,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.7506,-1.9356,0;0,4.0104,0;0,3.0104,0;0,2.0104,0;-2.4515,-.2296,0;-1.1236,-1.3417,0;2.7354,-3.2663,0;0,7.5208,0;1.2591,-3.5285,0;3.2526,-1.8589,0;1.3001,6.7739,0;-1.3002,6.7739,0;.2922,-2.3757,0;2.2875,-.7048,0;1.3012,5.2694,0;-1.3012,5.2694,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.3673,-2.2567,0;-3.1339,-1.6146,0;-3.0716,-2.319,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;

Duplicates DB01562_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01562_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01562_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01562_p0.sdf

Formula	C₂₁H₂₅NO₂
MW	323.43
InChIKey	BVURVTVDNWSNFN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	2
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	4.15
logP	3.7214
PSA	29.54
MR	100.216
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.70223
PM7_Total_Energy_ev	-3693.55847
PM7_Electronic_Energy_ev	-29746.89592
PM7_Dipole_Debye	1.85957
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.784
PM7_LUMO_Energy_ev	0.105
PM7_COSMO_Area_square_ang	361.64
PM7_COSMO_Volue_cubic_ang	418.01
PM7_Electron_Affinity_ev	-0.105
PM7_Ionization_Energy_ev	8.784
PM7_Energy_Gap_ev	8.889
PM7_Global_Hardness_ev	4.4445
PM7_Global_Softness_ev	0.22499718753515582
PM7_Chemical_Potential_ev	-4.3395
PM7_Electronigativity_ev	4.3395
PM7_Back_Donation_Energy_ev	-1.111125
PM7_Electrophilicity_ev	2.1184902969962875
OPENEYE_Name	[4-phenyl-1-(2-phenylethyl)-4-piperidyl] acetate
SMILES	c1ccc(cc1)C2(CCN(CC2)CCc3ccccc3)OC(=O)C
Canonical_SMILES	CC(=O)OC1(CCN(CC1)CCc1ccccc1)c1ccccc1
InChI	1/C21H25NO2/c1-18(23)24-21(20-10-6-3-7-11-20)13-16-22(17-14-21)15-12-19-8-4-2-5-9-19/h2-11H,12-17H2,1H3
InChI_3D	1S/C21H25NO2/c1-18(23)24-21(20-10-6-3-7-11-20)13-16-22(17-14-21)15-12-19-8-4-2-5-9-19/h2-11H,12-17H2,1H3
AuxInfo	1/0/N:19,2,1,5,6,3,4,9,10,7,8,20,14,15,21,16,17,13,12,11,18,22,23,24/E:(4,5)(6,7)(8,9)(10,11)(13,14)(16,17)/rA:49nCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s14;s15;s11s14s15;s13;s12;s20;s16s17s21;d13;s13s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s19;s20;s20;s21;s21;/rC:2.4144,-2.883,0;0,7.0208,0;1.4298,-3.0585,0;2.76,-1.9446,0;.8675,6.5233,0;-.8675,6.5233,0;.7845,-2.2879,0;2.1146,-1.1739,0;.8675,5.5181,0;-.8675,5.5181,0;1.1236,-1.3417,0;0,5.0104,0;-2.1086,-1.169,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.7506,-1.9356,0;0,4.0104,0;0,3.0104,0;0,2.0104,0;-2.4515,-.2296,0;-1.1236,-1.3417,0;2.7354,-3.2663,0;0,7.5208,0;1.2591,-3.5285,0;3.2526,-1.8589,0;1.3001,6.7739,0;-1.3002,6.7739,0;.2922,-2.3757,0;2.2875,-.7048,0;1.3012,5.2694,0;-1.3012,5.2694,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.3673,-2.2567,0;-3.1339,-1.6146,0;-3.0716,-2.319,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;
Duplicates	DB01562_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01562_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01562_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01562_p0.sdf