CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09168_p7 (8796)

Formula C₂₈H₃₃N₂O

MW 413.58

InChIKey BXCJXJLHYMWMQU-VBOLJCKYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 8

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 1

XLogP3 0

XLogP 5.9

logP 5.8157

PSA 24.75

MR 133.822

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 156.45804

PM7_Total_Energy_ev -4545.77316

PM7_Electronic_Energy_ev -44460.49063

PM7_Dipole_Debye 5.94848

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.751

PM7_LUMO_Energy_ev -3.267

PM7_COSMO_Area_square_ang 437.94

PM7_COSMO_Volue_cubic_ang 540.52

PM7_Electron_Affinity_ev 3.267

PM7_Ionization_Energy_ev 11.751

PM7_Energy_Gap_ev 8.484

PM7_Global_Hardness_ev 4.242

PM7_Global_Softness_ev 0.23573785950023574

PM7_Chemical_Potential_ev -7.509

PM7_Electronigativity_ev 7.509

PM7_Back_Donation_Energy_ev -1.0605

PM7_Electrophilicity_ev 6.646049151343706

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

SMILES c1ccc(cc1)C2(CC[NH+](CC2)CCc3ccccc3)N(c4ccccc4)C(=O)CC

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

InChI 1/C28H32N2O/c1-2-27(31)30(26-16-10-5-11-17-26)28(25-14-8-4-9-15-25)19-22-29(23-20-28)21-18-24-12-6-3-7-13-24/h3-17H,2,18-23H2,1H3/p+1/fC28H33N2O/h29H/q+1

InChI_3D 1S/C28H32N2O/c1-2-27(31)30(26-16-10-5-11-17-26)28(25-14-8-4-9-15-25)19-22-29(23-20-28)21-18-24-12-6-3-7-13-24/h3-17H,2,18-23H2,1H3/p+1

AuxInfo 1/1/N:25,27,2,1,3,6,7,4,5,8,9,12,13,10,11,14,15,26,20,21,28,22,23,17,16,18,19,24,29,30,31/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20)(22,23)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;;s20;s21;s16s20s21;;s17;s19s25;s26;s22s23s28;s18s19s24;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s20;s20;s21;s21;s22;s22;s23;s23;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;/rC:1.9328,-2.308,0;-3.7114,6.4158,0;-4.8275,-.6923,0;.9483,-2.4835,0;2.2785,-1.3696,0;-2.7274,6.5943,0;-4.0543,5.4764,0;-4.1876,.0763,0;-4.4873,-1.6326,0;.3029,-1.7129,0;1.6331,-.5989,0;-2.0798,5.8255,0;-3.4067,4.7077,0;-3.1975,-.0973,0;-3.4972,-1.8062,0;.642,-.7667,0;-2.4161,4.8783,0;-2.8473,-1.0394,0;-.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.0647,-3.8144,0;-1.7718,4.1135,0;-1.4227,-3.0477,0;-1.1275,3.3488,0;0,2.0104,0;-1.1236,-1.3417,0;.2043,-2.4537,0;2.2538,-2.6913,0;-4.0335,6.7982,0;-5.32,-.6059,0;.7775,-2.9535,0;2.7711,-1.2839,0;-2.558,7.0647,0;-4.5467,5.3894,0;-4.3598,.5457,0;-4.8088,-2.0155,0;-.1893,-1.8007,0;1.8059,-.1298,0;-1.5878,5.9148,0;-3.5781,4.238,0;-2.8777,.287,0;-3.3271,-2.2764,0;-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;-1.0394,-3.3687,0;-1.806,-2.7267,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;

Duplicates DB09168_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09168_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09168_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09168_p7.sdf

Formula	C₂₈H₃₃N₂O
MW	413.58
InChIKey	BXCJXJLHYMWMQU-VBOLJCKYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	8
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	1
XLogP3	0
XLogP	5.9
logP	5.8157
PSA	24.75
MR	133.822
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	156.45804
PM7_Total_Energy_ev	-4545.77316
PM7_Electronic_Energy_ev	-44460.49063
PM7_Dipole_Debye	5.94848
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.751
PM7_LUMO_Energy_ev	-3.267
PM7_COSMO_Area_square_ang	437.94
PM7_COSMO_Volue_cubic_ang	540.52
PM7_Electron_Affinity_ev	3.267
PM7_Ionization_Energy_ev	11.751
PM7_Energy_Gap_ev	8.484
PM7_Global_Hardness_ev	4.242
PM7_Global_Softness_ev	0.23573785950023574
PM7_Chemical_Potential_ev	-7.509
PM7_Electronigativity_ev	7.509
PM7_Back_Donation_Energy_ev	-1.0605
PM7_Electrophilicity_ev	6.646049151343706
OPENEYE_Name	~{N}-phenyl-~{N}-[4-phenyl-1-(2-phenylethyl)piperidin-1-ium-4-yl]propanamide
SMILES	c1ccc(cc1)C2(CC[NH+](CC2)CCc3ccccc3)N(c4ccccc4)C(=O)CC
Canonical_SMILES	CCC(=O)N([C@@]1(CC[N@@H+](CC1)CCc1ccccc1)c1ccccc1)c1ccccc1
InChI	1/C28H32N2O/c1-2-27(31)30(26-16-10-5-11-17-26)28(25-14-8-4-9-15-25)19-22-29(23-20-28)21-18-24-12-6-3-7-13-24/h3-17H,2,18-23H2,1H3/p+1/fC28H33N2O/h29H/q+1
InChI_3D	1S/C28H32N2O/c1-2-27(31)30(26-16-10-5-11-17-26)28(25-14-8-4-9-15-25)19-22-29(23-20-28)21-18-24-12-6-3-7-13-24/h3-17H,2,18-23H2,1H3/p+1
AuxInfo	1/1/N:25,27,2,1,3,6,7,4,5,8,9,12,13,10,11,14,15,26,20,21,28,22,23,17,16,18,19,24,29,30,31/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20)(22,23)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;;s20;s21;s16s20s21;;s17;s19s25;s26;s22s23s28;s18s19s24;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s20;s20;s21;s21;s22;s22;s23;s23;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;/rC:1.9328,-2.308,0;-3.7114,6.4158,0;-4.8275,-.6923,0;.9483,-2.4835,0;2.2785,-1.3696,0;-2.7274,6.5943,0;-4.0543,5.4764,0;-4.1876,.0763,0;-4.4873,-1.6326,0;.3029,-1.7129,0;1.6331,-.5989,0;-2.0798,5.8255,0;-3.4067,4.7077,0;-3.1975,-.0973,0;-3.4972,-1.8062,0;.642,-.7667,0;-2.4161,4.8783,0;-2.8473,-1.0394,0;-.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.0647,-3.8144,0;-1.7718,4.1135,0;-1.4227,-3.0477,0;-1.1275,3.3488,0;0,2.0104,0;-1.1236,-1.3417,0;.2043,-2.4537,0;2.2538,-2.6913,0;-4.0335,6.7982,0;-5.32,-.6059,0;.7775,-2.9535,0;2.7711,-1.2839,0;-2.558,7.0647,0;-4.5467,5.3894,0;-4.3598,.5457,0;-4.8088,-2.0155,0;-.1893,-1.8007,0;1.8059,-.1298,0;-1.5878,5.9148,0;-3.5781,4.238,0;-2.8777,.287,0;-3.3271,-2.2764,0;-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;-1.0394,-3.3687,0;-1.806,-2.7267,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;
Duplicates	DB09168_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09168_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09168_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09168_p7.sdf