CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09182_p7 (8822)

Formula C₂₁H₂₇N₂O

MW 323.46

InChIKey POQDXIFVWVZVML-QSZHNWEKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 6

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 4.13

logP 4.2463

PSA 24.75

MR 104.645

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 130.84373

PM7_Total_Energy_ev -3605.50154

PM7_Electronic_Energy_ev -30180.18685

PM7_Dipole_Debye 7.47446

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.678

PM7_LUMO_Energy_ev -3.731

PM7_COSMO_Area_square_ang 365.92

PM7_COSMO_Volue_cubic_ang 425.79

PM7_Electron_Affinity_ev 3.731

PM7_Ionization_Energy_ev 11.678

PM7_Energy_Gap_ev 7.947

PM7_Global_Hardness_ev 3.9735

PM7_Global_Softness_ev 0.25166729583490627

PM7_Chemical_Potential_ev -7.7045

PM7_Electronigativity_ev 7.7045

PM7_Back_Donation_Energy_ev -0.993375

PM7_Electrophilicity_ev 7.469399804957845

OPENEYE_Name ~{N}-(1-benzylpiperidin-1-ium-4-yl)-~{N}-phenyl-propanamide

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

Canonical_SMILES CCC(=O)N(c1ccccc1)[C@@H]1CC[N@H+](CC1)Cc1ccccc1

InChI 1/C21H26N2O/c1-2-21(24)23(19-11-7-4-8-12-19)20-13-15-22(16-14-20)17-18-9-5-3-6-10-18/h3-12,20H,2,13-17H2,1H3/p+1/fC21H27N2O/h22H/q+1

InChI_3D 1S/C21H26N2O/c1-2-21(24)23(19-11-7-4-8-12-19)20-13-15-22(16-14-20)17-18-9-5-3-6-10-18/h3-12,20H,2,13-17H2,1H3/p+1

AuxInfo 1/1/N:19,21,1,2,3,4,5,6,7,8,9,10,14,15,16,17,20,11,12,18,13,22,23,24/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s14;s15;s14s15;;s11;s13s19;s16s17s20;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;/rC:-3.0671,5.6511,0;-.166,-4.874,0;-2.0831,5.8295,0;-3.41,4.7117,0;-.8103,-4.1092,0;.8195,-4.7042,0;-1.4355,5.0607,0;-2.7624,3.9429,0;-.4655,-3.165,0;1.1642,-3.76,0;-1.7718,4.1135,0;.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;-1.1275,3.3488,0;2.7506,-1.9356,0;0,2.0104,0;1.1236,-1.3417,0;2.4515,-.2296,0;-3.3892,6.0334,0;-.3374,-5.3437,0;-1.9137,6.2999,0;-3.9024,4.6246,0;-1.3026,-4.1963,0;1.14,-5.088,0;-.9435,5.15,0;-2.9338,3.4732,0;-.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;-.7451,3.6709,0;-1.5099,3.0266,0;2.3673,-2.2567,0;3.1339,-1.6146,0;.3221,2.3928,0;

Duplicates DB09182_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09182_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09182_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09182_p7.sdf

Formula	C₂₁H₂₇N₂O
MW	323.46
InChIKey	POQDXIFVWVZVML-QSZHNWEKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	6
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	4.13
logP	4.2463
PSA	24.75
MR	104.645
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	130.84373
PM7_Total_Energy_ev	-3605.50154
PM7_Electronic_Energy_ev	-30180.18685
PM7_Dipole_Debye	7.47446
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.678
PM7_LUMO_Energy_ev	-3.731
PM7_COSMO_Area_square_ang	365.92
PM7_COSMO_Volue_cubic_ang	425.79
PM7_Electron_Affinity_ev	3.731
PM7_Ionization_Energy_ev	11.678
PM7_Energy_Gap_ev	7.947
PM7_Global_Hardness_ev	3.9735
PM7_Global_Softness_ev	0.25166729583490627
PM7_Chemical_Potential_ev	-7.7045
PM7_Electronigativity_ev	7.7045
PM7_Back_Donation_Energy_ev	-0.993375
PM7_Electrophilicity_ev	7.469399804957845
OPENEYE_Name	~{N}-(1-benzylpiperidin-1-ium-4-yl)-~{N}-phenyl-propanamide
SMILES	c1ccc(cc1)C[NH+]2CCC(CC2)N(c3ccccc3)C(=O)CC
Canonical_SMILES	CCC(=O)N(c1ccccc1)[C@@H]1CC[N@H+](CC1)Cc1ccccc1
InChI	1/C21H26N2O/c1-2-21(24)23(19-11-7-4-8-12-19)20-13-15-22(16-14-20)17-18-9-5-3-6-10-18/h3-12,20H,2,13-17H2,1H3/p+1/fC21H27N2O/h22H/q+1
InChI_3D	1S/C21H26N2O/c1-2-21(24)23(19-11-7-4-8-12-19)20-13-15-22(16-14-20)17-18-9-5-3-6-10-18/h3-12,20H,2,13-17H2,1H3/p+1
AuxInfo	1/1/N:19,21,1,2,3,4,5,6,7,8,9,10,14,15,16,17,20,11,12,18,13,22,23,24/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s14;s15;s14s15;;s11;s13s19;s16s17s20;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;/rC:-3.0671,5.6511,0;-.166,-4.874,0;-2.0831,5.8295,0;-3.41,4.7117,0;-.8103,-4.1092,0;.8195,-4.7042,0;-1.4355,5.0607,0;-2.7624,3.9429,0;-.4655,-3.165,0;1.1642,-3.76,0;-1.7718,4.1135,0;.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;-1.1275,3.3488,0;2.7506,-1.9356,0;0,2.0104,0;1.1236,-1.3417,0;2.4515,-.2296,0;-3.3892,6.0334,0;-.3374,-5.3437,0;-1.9137,6.2999,0;-3.9024,4.6246,0;-1.3026,-4.1963,0;1.14,-5.088,0;-.9435,5.15,0;-2.9338,3.4732,0;-.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;-.7451,3.6709,0;-1.5099,3.0266,0;2.3673,-2.2567,0;3.1339,-1.6146,0;.3221,2.3928,0;
Duplicates	DB09182_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09182_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09182_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09182_p7.sdf