CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00913_p7 (1058)

Formula C₂₂H₂₉N₂O₂

MW 353.48

InChIKey LKYQLAWMNBFNJT-MAHYSMHDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.73

logP 4.1415

PSA 56.76

MR 110.39

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 83.93243

PM7_Total_Energy_ev -4050.79135

PM7_Electronic_Energy_ev -34166.49645

PM7_Dipole_Debye 4.52067

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.786

PM7_LUMO_Energy_ev -3.349

PM7_COSMO_Area_square_ang 393.44

PM7_COSMO_Volue_cubic_ang 457.62

PM7_Electron_Affinity_ev 3.349

PM7_Ionization_Energy_ev 10.786

PM7_Energy_Gap_ev 7.437

PM7_Global_Hardness_ev 3.7185

PM7_Global_Softness_ev 0.26892564205997044

PM7_Chemical_Potential_ev -7.0675

PM7_Electronigativity_ev 7.0675

PM7_Back_Donation_Energy_ev -0.929625

PM7_Electrophilicity_ev 6.716358242570929

OPENEYE_Name ethyl 1-[2-(4-aminophenyl)ethyl]-4-phenyl-piperidin-1-ium-4-carboxylate

SMILES c1ccc(cc1)C2(CC[NH+](CC2)CCc3ccc(cc3)N)C(=O)OCC

Canonical_SMILES CCOC(=O)[C@@]1(CC[N@@H+](CC1)CCc1ccc(cc1)N)c1ccccc1

InChI 1/C22H28N2O2/c1-2-26-21(25)22(19-6-4-3-5-7-19)13-16-24(17-14-22)15-12-18-8-10-20(23)11-9-18/h3-11H,2,12-17,23H2,1H3/p+1/fC22H29N2O2/h24H/q+1

InChI_3D 1S/C22H28N2O2/c1-2-26-21(25)22(19-6-4-3-5-7-19)13-16-24(17-14-22)15-12-18-8-10-20(23)11-9-18/h3-11H,2,12-17,23H2,1H3/p+1

AuxInfo 1/1/N:19,22,1,2,3,4,5,6,7,8,9,20,14,15,21,16,17,11,10,12,13,18,24,23,25,26/E:(4,5)(6,7)(8,9)(10,11)(13,14)(16,17)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;s14;s15;s10s13s14s15;;s11;s20;s19;s16s17s21;s12;d13;s13s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s23;/rC:2.4144,-2.883,0;1.4298,-3.0585,0;2.76,-1.9446,0;.7845,-2.2879,0;2.1146,-1.1739,0;-3.4001,4.6999,0;-2.0732,5.8177,0;-4.0477,5.4686,0;-2.7208,6.5865,0;1.1236,-1.3417,0;-2.4161,4.8783,0;-3.7114,6.4158,0;-1.1236,-1.3417,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.0647,-3.8144,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-1.4227,-3.0477,0;0,2.0104,0;-4.3557,7.1806,0;-2.1086,-1.169,0;-.7807,-2.281,0;2.7354,-3.2663,0;1.2591,-3.5285,0;3.2526,-1.8589,0;.2922,-2.3757,0;2.2875,-.7048,0;-3.5695,4.2294,0;-1.5808,5.9048,0;-4.5397,5.3794,0;-2.5494,7.0562,0;-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;-1.3894,4.4357,0;-2.1542,3.7914,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.806,-2.7267,0;-1.0394,-3.3687,0;-4.8479,7.0928,0;-4.1856,7.6508,0;.3221,2.3928,0;

Duplicates DB00913_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00913_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00913_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00913_p7.sdf

Formula	C₂₂H₂₉N₂O₂
MW	353.48
InChIKey	LKYQLAWMNBFNJT-MAHYSMHDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.73
logP	4.1415
PSA	56.76
MR	110.39
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	83.93243
PM7_Total_Energy_ev	-4050.79135
PM7_Electronic_Energy_ev	-34166.49645
PM7_Dipole_Debye	4.52067
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.786
PM7_LUMO_Energy_ev	-3.349
PM7_COSMO_Area_square_ang	393.44
PM7_COSMO_Volue_cubic_ang	457.62
PM7_Electron_Affinity_ev	3.349
PM7_Ionization_Energy_ev	10.786
PM7_Energy_Gap_ev	7.437
PM7_Global_Hardness_ev	3.7185
PM7_Global_Softness_ev	0.26892564205997044
PM7_Chemical_Potential_ev	-7.0675
PM7_Electronigativity_ev	7.0675
PM7_Back_Donation_Energy_ev	-0.929625
PM7_Electrophilicity_ev	6.716358242570929
OPENEYE_Name	ethyl 1-[2-(4-aminophenyl)ethyl]-4-phenyl-piperidin-1-ium-4-carboxylate
SMILES	c1ccc(cc1)C2(CC[NH+](CC2)CCc3ccc(cc3)N)C(=O)OCC
Canonical_SMILES	CCOC(=O)[C@@]1(CC[N@@H+](CC1)CCc1ccc(cc1)N)c1ccccc1
InChI	1/C22H28N2O2/c1-2-26-21(25)22(19-6-4-3-5-7-19)13-16-24(17-14-22)15-12-18-8-10-20(23)11-9-18/h3-11H,2,12-17,23H2,1H3/p+1/fC22H29N2O2/h24H/q+1
InChI_3D	1S/C22H28N2O2/c1-2-26-21(25)22(19-6-4-3-5-7-19)13-16-24(17-14-22)15-12-18-8-10-20(23)11-9-18/h3-11H,2,12-17,23H2,1H3/p+1
AuxInfo	1/1/N:19,22,1,2,3,4,5,6,7,8,9,20,14,15,21,16,17,11,10,12,13,18,24,23,25,26/E:(4,5)(6,7)(8,9)(10,11)(13,14)(16,17)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;s14;s15;s10s13s14s15;;s11;s20;s19;s16s17s21;s12;d13;s13s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s23;/rC:2.4144,-2.883,0;1.4298,-3.0585,0;2.76,-1.9446,0;.7845,-2.2879,0;2.1146,-1.1739,0;-3.4001,4.6999,0;-2.0732,5.8177,0;-4.0477,5.4686,0;-2.7208,6.5865,0;1.1236,-1.3417,0;-2.4161,4.8783,0;-3.7114,6.4158,0;-1.1236,-1.3417,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.0647,-3.8144,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-1.4227,-3.0477,0;0,2.0104,0;-4.3557,7.1806,0;-2.1086,-1.169,0;-.7807,-2.281,0;2.7354,-3.2663,0;1.2591,-3.5285,0;3.2526,-1.8589,0;.2922,-2.3757,0;2.2875,-.7048,0;-3.5695,4.2294,0;-1.5808,5.9048,0;-4.5397,5.3794,0;-2.5494,7.0562,0;-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;-1.3894,4.4357,0;-2.1542,3.7914,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.806,-2.7267,0;-1.0394,-3.3687,0;-4.8479,7.0928,0;-4.1856,7.6508,0;.3221,2.3928,0;
Duplicates	DB00913_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00913_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00913_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00913_p7.sdf