CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13605_s0_p0 (11375)

Formula C₂₃H₂₉NO₃

MW 367.49

InChIKey IPOPQVVNCFQFRK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.05

logP 3.6449

PSA 49.77

MR 110.992

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.1492

PM7_Total_Energy_ev -4288.43886

PM7_Electronic_Energy_ev -37200.06914

PM7_Dipole_Debye 3.39676

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.833

PM7_LUMO_Energy_ev 0.028

PM7_COSMO_Area_square_ang 396.6

PM7_COSMO_Volue_cubic_ang 476.38

PM7_Electron_Affinity_ev -0.028

PM7_Ionization_Energy_ev 8.833

PM7_Energy_Gap_ev 8.861

PM7_Global_Hardness_ev 4.4305

PM7_Global_Softness_ev 0.2257081593499605

PM7_Chemical_Potential_ev -4.4025

PM7_Electronigativity_ev 4.4025

PM7_Back_Donation_Energy_ev -1.107625

PM7_Electrophilicity_ev 2.1873384775984652

OPENEYE_Name ethyl 1-[(3~{S})-3-hydroxy-3-phenyl-propyl]-4-phenyl-piperidine-4-carboxylate

SMILES c1ccc(cc1)C2(CCN(CC2)CCC(c3ccccc3)O)C(=O)OCC

Canonical_SMILES CCOC(=O)[C@@]1(CCN(CC1)CC[C@@H](c1ccccc1)O)c1ccccc1

InChI 1/C23H29NO3/c1-2-27-22(26)23(20-11-7-4-8-12-20)14-17-24(18-15-23)16-13-21(25)19-9-5-3-6-10-19/h3-12,21,25H,2,13-18H2,1H3

InChI_3D 1S/C23H29NO3/c1-2-27-22(26)23(20-11-7-4-8-12-20)14-17-24(18-15-23)16-13-21(25)19-9-5-3-6-10-19/h3-12,21,25H,2,13-18H2,1H3/t21-/m0/s1

AuxInfo 1/0/N:19,22,2,1,5,6,3,4,9,10,7,8,20,14,15,21,16,17,12,11,23,13,18,24,26,25,27/E:(5,6)(7,8)(9,10)(11,12)(14,15)(17,18)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s14;s15;s11s13s14s15;;;s20;s19;s12s20;s16s17s21;d13;s23;s13s22;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;s22;s22;s23;s26;/rC:2.4144,-2.883,0;0,8.0208,0;1.4298,-3.0585,0;2.76,-1.9446,0;.8675,7.5233,0;-.8675,7.5233,0;.7845,-2.2879,0;2.1146,-1.1739,0;.8675,6.5181,0;-.8675,6.5181,0;1.1236,-1.3417,0;0,6.0104,0;-1.1236,-1.3417,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.0647,-3.8144,0;0,4.0104,0;0,3.0104,0;-1.4227,-3.0477,0;0,5.0104,0;0,2.0104,0;-2.1086,-1.169,0;1,5.0104,0;-.7807,-2.281,0;2.7354,-3.2663,0;0,8.5208,0;1.2591,-3.5285,0;3.2526,-1.8589,0;1.3001,7.7739,0;-1.3002,7.7739,0;.2922,-2.3757,0;2.2875,-.7048,0;1.3012,6.2694,0;-1.3012,6.2694,0;-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;-1.6814,-4.1354,0;-2.4481,-3.4933,0;-2.3858,-4.1977,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-1.806,-2.7267,0;-1.0394,-3.3687,0;-.5,5.0104,0;1.25,4.5774,0;

Duplicates DB13605_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13605_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13605_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13605_s0_p0.sdf

Formula	C₂₃H₂₉NO₃
MW	367.49
InChIKey	IPOPQVVNCFQFRK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.05
logP	3.6449
PSA	49.77
MR	110.992
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.1492
PM7_Total_Energy_ev	-4288.43886
PM7_Electronic_Energy_ev	-37200.06914
PM7_Dipole_Debye	3.39676
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.833
PM7_LUMO_Energy_ev	0.028
PM7_COSMO_Area_square_ang	396.6
PM7_COSMO_Volue_cubic_ang	476.38
PM7_Electron_Affinity_ev	-0.028
PM7_Ionization_Energy_ev	8.833
PM7_Energy_Gap_ev	8.861
PM7_Global_Hardness_ev	4.4305
PM7_Global_Softness_ev	0.2257081593499605
PM7_Chemical_Potential_ev	-4.4025
PM7_Electronigativity_ev	4.4025
PM7_Back_Donation_Energy_ev	-1.107625
PM7_Electrophilicity_ev	2.1873384775984652
OPENEYE_Name	ethyl 1-[(3~{S})-3-hydroxy-3-phenyl-propyl]-4-phenyl-piperidine-4-carboxylate
SMILES	c1ccc(cc1)C2(CCN(CC2)CCC(c3ccccc3)O)C(=O)OCC
Canonical_SMILES	CCOC(=O)[C@@]1(CCN(CC1)CC[C@@H](c1ccccc1)O)c1ccccc1
InChI	1/C23H29NO3/c1-2-27-22(26)23(20-11-7-4-8-12-20)14-17-24(18-15-23)16-13-21(25)19-9-5-3-6-10-19/h3-12,21,25H,2,13-18H2,1H3
InChI_3D	1S/C23H29NO3/c1-2-27-22(26)23(20-11-7-4-8-12-20)14-17-24(18-15-23)16-13-21(25)19-9-5-3-6-10-19/h3-12,21,25H,2,13-18H2,1H3/t21-/m0/s1
AuxInfo	1/0/N:19,22,2,1,5,6,3,4,9,10,7,8,20,14,15,21,16,17,12,11,23,13,18,24,26,25,27/E:(5,6)(7,8)(9,10)(11,12)(14,15)(17,18)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s14;s15;s11s13s14s15;;;s20;s19;s12s20;s16s17s21;d13;s23;s13s22;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;s22;s22;s23;s26;/rC:2.4144,-2.883,0;0,8.0208,0;1.4298,-3.0585,0;2.76,-1.9446,0;.8675,7.5233,0;-.8675,7.5233,0;.7845,-2.2879,0;2.1146,-1.1739,0;.8675,6.5181,0;-.8675,6.5181,0;1.1236,-1.3417,0;0,6.0104,0;-1.1236,-1.3417,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.0647,-3.8144,0;0,4.0104,0;0,3.0104,0;-1.4227,-3.0477,0;0,5.0104,0;0,2.0104,0;-2.1086,-1.169,0;1,5.0104,0;-.7807,-2.281,0;2.7354,-3.2663,0;0,8.5208,0;1.2591,-3.5285,0;3.2526,-1.8589,0;1.3001,7.7739,0;-1.3002,7.7739,0;.2922,-2.3757,0;2.2875,-.7048,0;1.3012,6.2694,0;-1.3012,6.2694,0;-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;-1.6814,-4.1354,0;-2.4481,-3.4933,0;-2.3858,-4.1977,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-1.806,-2.7267,0;-1.0394,-3.3687,0;-.5,5.0104,0;1.25,4.5774,0;
Duplicates	DB13605_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13605_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13605_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13605_s0_p0.sdf