CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09171_s0_p7 (8802)

Formula C₂₃H₃₁N₂O

MW 351.51

InChIKey UXIGUKSHASXDNI-PZQOCXMPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.64

logP 4.8498

PSA 24.75

MR 114.259

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 119.90698

PM7_Total_Energy_ev -3905.43681

PM7_Electronic_Energy_ev -34072.95845

PM7_Dipole_Debye 4.38192

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.693

PM7_LUMO_Energy_ev -3.416

PM7_COSMO_Area_square_ang 399.98

PM7_COSMO_Volue_cubic_ang 469.16

PM7_Electron_Affinity_ev 3.416

PM7_Ionization_Energy_ev 11.693

PM7_Energy_Gap_ev 8.277

PM7_Global_Hardness_ev 4.1385

PM7_Global_Softness_ev 0.24163344206838228

PM7_Chemical_Potential_ev -7.5545

PM7_Electronigativity_ev 7.5545

PM7_Back_Donation_Energy_ev -1.034625

PM7_Electrophilicity_ev 6.895067083484355

OPENEYE_Name ~{N}-phenyl-~{N}-[1-[(2~{R})-2-phenylpropyl]piperidin-1-ium-4-yl]propanamide

SMILES c1ccc(cc1)C(C)C[NH+]2CCC(CC2)N(c3ccccc3)C(=O)CC

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

InChI 1/C23H30N2O/c1-3-23(26)25(21-12-8-5-9-13-21)22-14-16-24(17-15-22)18-19(2)20-10-6-4-7-11-20/h4-13,19,22H,3,14-18H2,1-2H3/p+1/fC23H31N2O/h24H/q+1

InChI_3D 1S/C23H30N2O/c1-3-23(26)25(21-12-8-5-9-13-21)22-14-16-24(17-15-22)18-19(2)20-10-6-4-7-11-20/h4-13,19,22H,3,14-18H2,1-2H3/p+1/t19-/m0/s1

AuxInfo 1/1/N:19,20,21,1,2,3,4,5,6,7,8,9,10,14,15,16,17,22,23,11,12,18,13,24,25,26/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s14;s15;s14s15;;;s13s19;;s11s20s22;s16s17s22;s12s13s18;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s24;/rC:3.7114,6.4158,0;-.166,-4.874,0;2.7274,6.5943,0;4.0543,5.4764,0;-.8103,-4.1092,0;.8195,-4.7042,0;2.0798,5.8255,0;3.4067,4.7077,0;-.4655,-3.165,0;1.1642,-3.76,0;2.4161,4.8783,0;.5235,-2.9855,0;2.1086,-1.169,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;3.3926,-2.7023,0;.5238,4.1843,0;2.7506,-1.9356,0;.6443,2.7752,0;1.2886,3.54,0;0,2.0104,0;1.1236,-1.3417,0;2.4515,-.2296,0;4.0335,6.7982,0;-.3374,-5.3437,0;2.558,7.0647,0;4.5467,5.3894,0;-1.3026,-4.1963,0;1.14,-5.088,0;1.5878,5.9148,0;3.5781,4.238,0;-.7877,-2.7826,0;1.657,-3.6751,0;-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;-.321,-.3833,0;3.0093,-3.0233,0;3.776,-2.3813,0;3.7137,-3.0856,0;.846,4.5666,0;.2017,3.8019,0;.1414,4.5064,0;2.3673,-2.2567,0;3.1339,-1.6146,0;1.0267,2.453,0;.2619,3.0973,0;1.671,3.2178,0;-.3221,2.3928,0;

Duplicates DB09171_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09171_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09171_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09171_s0_p7.sdf

Formula	C₂₃H₃₁N₂O
MW	351.51
InChIKey	UXIGUKSHASXDNI-PZQOCXMPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.64
logP	4.8498
PSA	24.75
MR	114.259
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	119.90698
PM7_Total_Energy_ev	-3905.43681
PM7_Electronic_Energy_ev	-34072.95845
PM7_Dipole_Debye	4.38192
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.693
PM7_LUMO_Energy_ev	-3.416
PM7_COSMO_Area_square_ang	399.98
PM7_COSMO_Volue_cubic_ang	469.16
PM7_Electron_Affinity_ev	3.416
PM7_Ionization_Energy_ev	11.693
PM7_Energy_Gap_ev	8.277
PM7_Global_Hardness_ev	4.1385
PM7_Global_Softness_ev	0.24163344206838228
PM7_Chemical_Potential_ev	-7.5545
PM7_Electronigativity_ev	7.5545
PM7_Back_Donation_Energy_ev	-1.034625
PM7_Electrophilicity_ev	6.895067083484355
OPENEYE_Name	~{N}-phenyl-~{N}-[1-[(2~{R})-2-phenylpropyl]piperidin-1-ium-4-yl]propanamide
SMILES	c1ccc(cc1)C(C)C[NH+]2CCC(CC2)N(c3ccccc3)C(=O)CC
Canonical_SMILES	CCC(=O)N(c1ccccc1)[C@@H]1CC[N@H+](CC1)C[C@@H](c1ccccc1)C
InChI	1/C23H30N2O/c1-3-23(26)25(21-12-8-5-9-13-21)22-14-16-24(17-15-22)18-19(2)20-10-6-4-7-11-20/h4-13,19,22H,3,14-18H2,1-2H3/p+1/fC23H31N2O/h24H/q+1
InChI_3D	1S/C23H30N2O/c1-3-23(26)25(21-12-8-5-9-13-21)22-14-16-24(17-15-22)18-19(2)20-10-6-4-7-11-20/h4-13,19,22H,3,14-18H2,1-2H3/p+1/t19-/m0/s1
AuxInfo	1/1/N:19,20,21,1,2,3,4,5,6,7,8,9,10,14,15,16,17,22,23,11,12,18,13,24,25,26/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s14;s15;s14s15;;;s13s19;;s11s20s22;s16s17s22;s12s13s18;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s24;/rC:3.7114,6.4158,0;-.166,-4.874,0;2.7274,6.5943,0;4.0543,5.4764,0;-.8103,-4.1092,0;.8195,-4.7042,0;2.0798,5.8255,0;3.4067,4.7077,0;-.4655,-3.165,0;1.1642,-3.76,0;2.4161,4.8783,0;.5235,-2.9855,0;2.1086,-1.169,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;3.3926,-2.7023,0;.5238,4.1843,0;2.7506,-1.9356,0;.6443,2.7752,0;1.2886,3.54,0;0,2.0104,0;1.1236,-1.3417,0;2.4515,-.2296,0;4.0335,6.7982,0;-.3374,-5.3437,0;2.558,7.0647,0;4.5467,5.3894,0;-1.3026,-4.1963,0;1.14,-5.088,0;1.5878,5.9148,0;3.5781,4.238,0;-.7877,-2.7826,0;1.657,-3.6751,0;-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;-.321,-.3833,0;3.0093,-3.0233,0;3.776,-2.3813,0;3.7137,-3.0856,0;.846,4.5666,0;.2017,3.8019,0;.1414,4.5064,0;2.3673,-2.2567,0;3.1339,-1.6146,0;1.0267,2.453,0;.2619,3.0973,0;1.671,3.2178,0;-.3221,2.3928,0;
Duplicates	DB09171_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09171_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09171_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09171_s0_p7.sdf