CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05461_m2_p0 (5452)

Formula C₂₆H₃₅N₃O₂

MW 421.58

InChIKey BESKMDLUOAVUJF-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.1

logP 4.4419

PSA 52.65

MR 131.417

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.96352

PM7_Total_Energy_ev -4816.02268

PM7_Electronic_Energy_ev -44261.46813

PM7_Dipole_Debye 4.74161

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.79

PM7_LUMO_Energy_ev -0.188

PM7_COSMO_Area_square_ang 471.01

PM7_COSMO_Volue_cubic_ang 549.25

PM7_Electron_Affinity_ev 0.188

PM7_Ionization_Energy_ev 8.79

PM7_Energy_Gap_ev 8.602

PM7_Global_Hardness_ev 4.301

PM7_Global_Softness_ev 0.23250406882120436

PM7_Chemical_Potential_ev -4.489

PM7_Electronigativity_ev 4.489

PM7_Back_Donation_Energy_ev -1.07525

PM7_Electrophilicity_ev 2.342608811904208

OPENEYE_Name ~{N}-[2,6-dimethyl-4-[4-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl]phenyl]propanamide

SMILES c1ccc(cc1)CCN(C2CCN(CC2)C(=O)c3cc(c(c(c3)C)NC(=O)CC)C)C

Canonical_SMILES CCC(=O)Nc1c(C)cc(cc1C)C(=O)N1CCC(CC1)N(CCc1ccccc1)C

InChI 1/C26H35N3O2/c1-5-24(30)27-25-19(2)17-22(18-20(25)3)26(31)29-15-12-23(13-16-29)28(4)14-11-21-9-7-6-8-10-21/h6-10,17-18,23H,5,11-16H2,1-4H3,(H,27,30)/f/h27H

InChI_3D 1S/C26H35N3O2/c1-5-24(30)27-25-19(2)17-22(18-20(25)3)26(31)29-15-12-23(13-16-29)28(4)14-11-21-9-7-6-8-10-21/h6-10,17-18,23H,5,11-16H2,1-4H3,(H,27,30)

AuxInfo 1/1/N:22,20,21,23,25,1,2,3,4,5,24,15,16,26,17,18,6,7,10,11,9,8,19,14,12,13,28,29,27,31,30/E:(2,3)(7,8)(9,10)(12,13)(15,16)(17,18)(19,20)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6s7;d4s5;s6;d7;d10s11;s8;;;;s15;s16;s15s16;s10;s11;;;s9;s14s22;s24;s13s17s18;s12s14;s19s23s26;d13;d14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s28;/rC:-.5946,-6.0482,0;-1.2389,-5.2834,0;.3909,-5.8784,0;-.8942,-4.3392,0;.7356,-4.9342,0;1.5126,5.6354,0;2.3801,4.1329,0;1.5155,4.6354,0;.0948,-4.1597,0;2.3832,6.138,0;3.2507,4.6355,0;3.2566,5.6406,0;0,3.7604,0;4.7721,7.5156,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;2.3802,7.138,0;4.1152,4.1329,0;6.5042,8.5156,0;2.1086,-1.169,0;.4377,-3.2204,0;5.6382,8.0156,0;.7807,-2.281,0;0,2.0104,0;4.7721,6.5156,0;1.1236,-1.3417,0;-.866,4.2604,0;3.9061,8.0156,0;-.7661,-6.5179,0;-1.7313,-5.3705,0;.7113,-6.2622,0;-1.2164,-3.9568,0;1.2283,-4.8493,0;1.0793,5.8848,0;2.3794,3.6329,0;-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;1.8802,7.1365,0;2.8802,7.1395,0;2.3787,7.638,0;3.8639,3.7006,0;4.3665,4.5652,0;4.5475,3.8816,0;6.7542,8.0826,0;6.9372,8.7656,0;6.2542,8.9486,0;2.0222,-.6765,0;2.1949,-1.6615,0;2.601,-1.0826,0;-.032,-3.0489,0;.9074,-3.3919,0;5.8882,7.5826,0;5.3882,8.4486,0;.311,-2.1096,0;1.2503,-2.4525,0;5.2052,6.2656,0;

Duplicates DB05461_m2_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05461_m2_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05461_m2_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05461_m2_p0.sdf

Formula	C₂₆H₃₅N₃O₂
MW	421.58
InChIKey	BESKMDLUOAVUJF-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.1
logP	4.4419
PSA	52.65
MR	131.417
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.96352
PM7_Total_Energy_ev	-4816.02268
PM7_Electronic_Energy_ev	-44261.46813
PM7_Dipole_Debye	4.74161
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.79
PM7_LUMO_Energy_ev	-0.188
PM7_COSMO_Area_square_ang	471.01
PM7_COSMO_Volue_cubic_ang	549.25
PM7_Electron_Affinity_ev	0.188
PM7_Ionization_Energy_ev	8.79
PM7_Energy_Gap_ev	8.602
PM7_Global_Hardness_ev	4.301
PM7_Global_Softness_ev	0.23250406882120436
PM7_Chemical_Potential_ev	-4.489
PM7_Electronigativity_ev	4.489
PM7_Back_Donation_Energy_ev	-1.07525
PM7_Electrophilicity_ev	2.342608811904208
OPENEYE_Name	~{N}-[2,6-dimethyl-4-[4-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl]phenyl]propanamide
SMILES	c1ccc(cc1)CCN(C2CCN(CC2)C(=O)c3cc(c(c(c3)C)NC(=O)CC)C)C
Canonical_SMILES	CCC(=O)Nc1c(C)cc(cc1C)C(=O)N1CCC(CC1)N(CCc1ccccc1)C
InChI	1/C26H35N3O2/c1-5-24(30)27-25-19(2)17-22(18-20(25)3)26(31)29-15-12-23(13-16-29)28(4)14-11-21-9-7-6-8-10-21/h6-10,17-18,23H,5,11-16H2,1-4H3,(H,27,30)/f/h27H
InChI_3D	1S/C26H35N3O2/c1-5-24(30)27-25-19(2)17-22(18-20(25)3)26(31)29-15-12-23(13-16-29)28(4)14-11-21-9-7-6-8-10-21/h6-10,17-18,23H,5,11-16H2,1-4H3,(H,27,30)
AuxInfo	1/1/N:22,20,21,23,25,1,2,3,4,5,24,15,16,26,17,18,6,7,10,11,9,8,19,14,12,13,28,29,27,31,30/E:(2,3)(7,8)(9,10)(12,13)(15,16)(17,18)(19,20)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6s7;d4s5;s6;d7;d10s11;s8;;;;s15;s16;s15s16;s10;s11;;;s9;s14s22;s24;s13s17s18;s12s14;s19s23s26;d13;d14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s28;/rC:-.5946,-6.0482,0;-1.2389,-5.2834,0;.3909,-5.8784,0;-.8942,-4.3392,0;.7356,-4.9342,0;1.5126,5.6354,0;2.3801,4.1329,0;1.5155,4.6354,0;.0948,-4.1597,0;2.3832,6.138,0;3.2507,4.6355,0;3.2566,5.6406,0;0,3.7604,0;4.7721,7.5156,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;2.3802,7.138,0;4.1152,4.1329,0;6.5042,8.5156,0;2.1086,-1.169,0;.4377,-3.2204,0;5.6382,8.0156,0;.7807,-2.281,0;0,2.0104,0;4.7721,6.5156,0;1.1236,-1.3417,0;-.866,4.2604,0;3.9061,8.0156,0;-.7661,-6.5179,0;-1.7313,-5.3705,0;.7113,-6.2622,0;-1.2164,-3.9568,0;1.2283,-4.8493,0;1.0793,5.8848,0;2.3794,3.6329,0;-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;1.8802,7.1365,0;2.8802,7.1395,0;2.3787,7.638,0;3.8639,3.7006,0;4.3665,4.5652,0;4.5475,3.8816,0;6.7542,8.0826,0;6.9372,8.7656,0;6.2542,8.9486,0;2.0222,-.6765,0;2.1949,-1.6615,0;2.601,-1.0826,0;-.032,-3.0489,0;.9074,-3.3919,0;5.8882,7.5826,0;5.3882,8.4486,0;.311,-2.1096,0;1.2503,-2.4525,0;5.2052,6.2656,0;
Duplicates	DB05461_m2_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05461_m2_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05461_m2_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05461_m2_p0.sdf