CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04764_p7 (5095)

Formula C₂₆H₃₀N₃O

MW 400.54

InChIKey CCLHROFBSWWOQO-SXKGMBFDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.82

logP 3.5664

PSA 60.84

MR 126.035

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 171.16971

PM7_Total_Energy_ev -4445.76769

PM7_Electronic_Energy_ev -39020.35827

PM7_Dipole_Debye 29.05947

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.958

PM7_LUMO_Energy_ev -4.176

PM7_COSMO_Area_square_ang 447.9

PM7_COSMO_Volue_cubic_ang 516.35

PM7_Electron_Affinity_ev 4.176

PM7_Ionization_Energy_ev 10.958

PM7_Energy_Gap_ev 6.782

PM7_Global_Hardness_ev 3.391

PM7_Global_Softness_ev 0.29489826010026543

PM7_Chemical_Potential_ev -7.567

PM7_Electronigativity_ev 7.567

PM7_Back_Donation_Energy_ev -0.84775

PM7_Electrophilicity_ev 8.442861840165143

OPENEYE_Name [3-[1-[5-(2-phenylethyl)pyridine-3-carbonyl]-4-piperidyl]phenyl]methylammonium

SMILES c1ccc(cc1)CCc2cc(cnc2)C(=O)N3CCC(CC3)c4cccc(c4)C[NH3+]

Canonical_SMILES [NH3+]Cc1cccc(c1)C1CCN(CC1)C(=O)c1cncc(c1)CCc1ccccc1

InChI 1/C26H29N3O/c27-17-21-7-4-8-24(15-21)23-11-13-29(14-12-23)26(30)25-16-22(18-28-19-25)10-9-20-5-2-1-3-6-20/h1-8,15-16,18-19,23H,9-14,17,27H2/p+1/fC26H30N3O/h27H/q+1

InChI_3D 1S/C26H29N3O/c27-17-21-7-4-8-24(15-21)23-11-13-29(14-12-23)26(30)25-16-22(18-28-19-25)10-9-20-5-2-1-3-6-20/h1-8,15-16,18-19,23H,9-14,17,27H2/p+1

AuxInfo 1/1/N:1,2,3,4,6,7,8,5,24,25,19,20,21,22,10,9,26,12,11,15,16,17,23,14,13,18,29,27,28,30/E:(2,3)(5,6)(11,12)(13,14)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;;;d9s11;s5d10;d6s7;d8s10;s9d12;s13;;;s19;s20;s14s19s20;s15;s17s24;s16;d11s12;s18s21s22;s26;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s25;s25;s26;s26;s29;s29;s29;/rC:5.203,-2.014,0;4.3377,-2.5153,0;5.2073,-1.014,0;-5.2939,4.4737,0;-4.9537,3.5333,0;3.4679,-2.0114,0;4.3376,-.5101,0;-6.284,4.6473,0;;-6.5836,2.9383,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;-5.5935,2.7647,0;3.4634,-1.0063,0;-6.9339,3.8805,0;.8675,.4975,0;-2.3818,-.3797,0;-4.9925,.1217,0;-4.1272,1.6255,0;-4.1212,-.3796,0;-3.2559,1.1242,0;-4.991,1.1217,0;2.5981,-.505,0;1.7328,-.0038,0;-7.9189,4.0532,0;0,2.0104,0;-3.2485,.119,0;-8.9039,4.2259,0;-2.3803,-1.3797,0;5.6356,-2.2646,0;4.3377,-3.0153,0;5.6411,-.7652,0;-4.9723,4.8565,0;-4.4612,3.4469,0;3.0352,-2.2621,0;4.3398,-.0101,0;-6.4541,5.1174,0;0,-.5,0;-6.9035,2.554,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.4849,.2087,0;-5.1633,-.3482,0;-3.8067,2.0093,0;-4.4499,2.0074,0;-4.4428,-.7625,0;-3.8008,-.7635,0;-2.763,1.04,0;-3.0865,1.5946,0;-5.4834,1.0347,0;2.3475,-.9377,0;2.8487,-.0724,0;1.9834,.4289,0;1.4822,-.4364,0;-8.0052,3.5607,0;-7.8325,4.5456,0;-8.9902,3.7334,0;-8.8175,4.7183,0;-9.3963,4.3122,0;

Duplicates DB04764_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04764_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04764_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04764_p7.sdf

Formula	C₂₆H₃₀N₃O
MW	400.54
InChIKey	CCLHROFBSWWOQO-SXKGMBFDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.82
logP	3.5664
PSA	60.84
MR	126.035
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	171.16971
PM7_Total_Energy_ev	-4445.76769
PM7_Electronic_Energy_ev	-39020.35827
PM7_Dipole_Debye	29.05947
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.958
PM7_LUMO_Energy_ev	-4.176
PM7_COSMO_Area_square_ang	447.9
PM7_COSMO_Volue_cubic_ang	516.35
PM7_Electron_Affinity_ev	4.176
PM7_Ionization_Energy_ev	10.958
PM7_Energy_Gap_ev	6.782
PM7_Global_Hardness_ev	3.391
PM7_Global_Softness_ev	0.29489826010026543
PM7_Chemical_Potential_ev	-7.567
PM7_Electronigativity_ev	7.567
PM7_Back_Donation_Energy_ev	-0.84775
PM7_Electrophilicity_ev	8.442861840165143
OPENEYE_Name	[3-[1-[5-(2-phenylethyl)pyridine-3-carbonyl]-4-piperidyl]phenyl]methylammonium
SMILES	c1ccc(cc1)CCc2cc(cnc2)C(=O)N3CCC(CC3)c4cccc(c4)C[NH3+]
Canonical_SMILES	[NH3+]Cc1cccc(c1)C1CCN(CC1)C(=O)c1cncc(c1)CCc1ccccc1
InChI	1/C26H29N3O/c27-17-21-7-4-8-24(15-21)23-11-13-29(14-12-23)26(30)25-16-22(18-28-19-25)10-9-20-5-2-1-3-6-20/h1-8,15-16,18-19,23H,9-14,17,27H2/p+1/fC26H30N3O/h27H/q+1
InChI_3D	1S/C26H29N3O/c27-17-21-7-4-8-24(15-21)23-11-13-29(14-12-23)26(30)25-16-22(18-28-19-25)10-9-20-5-2-1-3-6-20/h1-8,15-16,18-19,23H,9-14,17,27H2/p+1
AuxInfo	1/1/N:1,2,3,4,6,7,8,5,24,25,19,20,21,22,10,9,26,12,11,15,16,17,23,14,13,18,29,27,28,30/E:(2,3)(5,6)(11,12)(13,14)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;;;d9s11;s5d10;d6s7;d8s10;s9d12;s13;;;s19;s20;s14s19s20;s15;s17s24;s16;d11s12;s18s21s22;s26;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s25;s25;s26;s26;s29;s29;s29;/rC:5.203,-2.014,0;4.3377,-2.5153,0;5.2073,-1.014,0;-5.2939,4.4737,0;-4.9537,3.5333,0;3.4679,-2.0114,0;4.3376,-.5101,0;-6.284,4.6473,0;;-6.5836,2.9383,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;-5.5935,2.7647,0;3.4634,-1.0063,0;-6.9339,3.8805,0;.8675,.4975,0;-2.3818,-.3797,0;-4.9925,.1217,0;-4.1272,1.6255,0;-4.1212,-.3796,0;-3.2559,1.1242,0;-4.991,1.1217,0;2.5981,-.505,0;1.7328,-.0038,0;-7.9189,4.0532,0;0,2.0104,0;-3.2485,.119,0;-8.9039,4.2259,0;-2.3803,-1.3797,0;5.6356,-2.2646,0;4.3377,-3.0153,0;5.6411,-.7652,0;-4.9723,4.8565,0;-4.4612,3.4469,0;3.0352,-2.2621,0;4.3398,-.0101,0;-6.4541,5.1174,0;0,-.5,0;-6.9035,2.554,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.4849,.2087,0;-5.1633,-.3482,0;-3.8067,2.0093,0;-4.4499,2.0074,0;-4.4428,-.7625,0;-3.8008,-.7635,0;-2.763,1.04,0;-3.0865,1.5946,0;-5.4834,1.0347,0;2.3475,-.9377,0;2.8487,-.0724,0;1.9834,.4289,0;1.4822,-.4364,0;-8.0052,3.5607,0;-7.8325,4.5456,0;-8.9902,3.7334,0;-8.8175,4.7183,0;-9.3963,4.3122,0;
Duplicates	DB04764_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04764_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04764_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04764_p7.sdf