CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00813_p7 (921)

Formula C₂₂H₂₉N₂O

MW 337.48

InChIKey PJMPHNIQZUBGLI-VFUFJJOFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

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 4.22

logP 4.2888

PSA 24.75

MR 109.452

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 126.06004

PM7_Total_Energy_ev -3755.46851

PM7_Electronic_Energy_ev -31578.50056

PM7_Dipole_Debye 4.93688

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.712

PM7_LUMO_Energy_ev -3.496

PM7_COSMO_Area_square_ang 388.03

PM7_COSMO_Volue_cubic_ang 446.07

PM7_Electron_Affinity_ev 3.496

PM7_Ionization_Energy_ev 11.712

PM7_Energy_Gap_ev 8.216

PM7_Global_Hardness_ev 4.108

PM7_Global_Softness_ev 0.24342745861733203

PM7_Chemical_Potential_ev -7.604

PM7_Electronigativity_ev 7.604

PM7_Back_Donation_Energy_ev -1.027

PM7_Electrophilicity_ev 7.037587147030185

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

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

Canonical_SMILES CCC(=O)N(c1ccccc1)[C@@H]1CC[N@H+](CC1)CCc1ccccc1

InChI 1/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3/p+1/fC22H29N2O/h23H/q+1

InChI_3D 1S/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3/p+1

AuxInfo 1/1/N:19,21,1,2,3,4,5,6,7,8,9,10,20,14,15,22,16,17,11,12,18,13,23,24,25/E:(5,6)(7,8)(9,10)(11,12)(14,15)(17,18)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s14;s15;s14s15;;s11;s13s19;s20;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;s21;s21;s22;s22;s23;/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;-1.7718,4.1135,0;2.7506,-1.9356,0;-1.1275,3.3488,0;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;-1.3894,4.4357,0;-2.1542,3.7914,0;2.3673,-2.2567,0;3.1339,-1.6146,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;

Duplicates DB00813_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00813_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00813_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00813_p7.sdf

Formula	C₂₂H₂₉N₂O
MW	337.48
InChIKey	PJMPHNIQZUBGLI-VFUFJJOFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
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	4.22
logP	4.2888
PSA	24.75
MR	109.452
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	126.06004
PM7_Total_Energy_ev	-3755.46851
PM7_Electronic_Energy_ev	-31578.50056
PM7_Dipole_Debye	4.93688
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.712
PM7_LUMO_Energy_ev	-3.496
PM7_COSMO_Area_square_ang	388.03
PM7_COSMO_Volue_cubic_ang	446.07
PM7_Electron_Affinity_ev	3.496
PM7_Ionization_Energy_ev	11.712
PM7_Energy_Gap_ev	8.216
PM7_Global_Hardness_ev	4.108
PM7_Global_Softness_ev	0.24342745861733203
PM7_Chemical_Potential_ev	-7.604
PM7_Electronigativity_ev	7.604
PM7_Back_Donation_Energy_ev	-1.027
PM7_Electrophilicity_ev	7.037587147030185
OPENEYE_Name	~{N}-phenyl-~{N}-[1-(2-phenylethyl)piperidin-1-ium-4-yl]propanamide
SMILES	c1ccc(cc1)CC[NH+]2CCC(CC2)N(c3ccccc3)C(=O)CC
Canonical_SMILES	CCC(=O)N(c1ccccc1)[C@@H]1CC[N@H+](CC1)CCc1ccccc1
InChI	1/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3/p+1/fC22H29N2O/h23H/q+1
InChI_3D	1S/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3/p+1
AuxInfo	1/1/N:19,21,1,2,3,4,5,6,7,8,9,10,20,14,15,22,16,17,11,12,18,13,23,24,25/E:(5,6)(7,8)(9,10)(11,12)(14,15)(17,18)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s14;s15;s14s15;;s11;s13s19;s20;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;s21;s21;s22;s22;s23;/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;-1.7718,4.1135,0;2.7506,-1.9356,0;-1.1275,3.3488,0;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;-1.3894,4.4357,0;-2.1542,3.7914,0;2.3673,-2.2567,0;3.1339,-1.6146,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;
Duplicates	DB00813_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00813_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00813_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00813_p7.sdf