CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05461_m2_p7 (5453)

Formula C₂₆H₃₆N₃O₂

MW 422.59

InChIKey BESKMDLUOAVUJF-IWAXIPASNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 69

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.1

logP 3.0248

PSA 53.85

MR 132.675

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.289

PM7_Total_Energy_ev -4823.33089

PM7_Electronic_Energy_ev -45305.03842

PM7_Dipole_Debye 15.44827

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.857

PM7_LUMO_Energy_ev -3.686

PM7_COSMO_Area_square_ang 470.99

PM7_COSMO_Volue_cubic_ang 554.15

PM7_Electron_Affinity_ev 3.686

PM7_Ionization_Energy_ev 10.857

PM7_Energy_Gap_ev 7.171

PM7_Global_Hardness_ev 3.5855

PM7_Global_Softness_ev 0.2789011295495747

PM7_Chemical_Potential_ev -7.2715

PM7_Electronigativity_ev 7.2715

PM7_Back_Donation_Energy_ev -0.896375

PM7_Electrophilicity_ev 7.373408485566866

OPENEYE_Name (~{S})-[1-[3,5-dimethyl-4-(propanoylamino)benzoyl]-4-piperidyl]-methyl-(2-phenylethyl)ammonium

SMILES c1ccc(cc1)CC[NH+](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@H+](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)/p+1/fC26H36N3O2/h27-28H/q+1

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)/p+1

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:67cCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:4.3405,-5.183,0;3.356,-5.3585,0;4.6862,-4.2446,0;2.7106,-4.5879,0;4.0408,-3.4739,0;1.5126,5.6354,0;2.3801,4.1329,0;1.5155,4.6354,0;3.0497,-3.6417,0;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;.3569,-1.9837,0;2.4077,-2.875,0;5.6382,8.0156,0;1.7656,-2.1083,0;0,2.0104,0;4.7721,6.5156,0;1.1236,-1.3417,0;-.866,4.2604,0;3.9061,8.0156,0;4.6615,-5.5663,0;3.1852,-5.8285,0;5.1788,-4.1589,0;2.2184,-4.6757,0;4.2136,-3.0048,0;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;.0359,-1.6004,0;-.0264,-2.3047,0;.6779,-2.367,0;2.0243,-3.196,0;2.791,-2.554,0;5.8882,7.5826,0;5.3882,8.4486,0;1.3823,-2.4294,0;2.149,-1.7873,0;5.2052,6.2656,0;1.5069,-1.0206,0;

Duplicates DB05461_m2_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05461_m2_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05461_m2_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05461_m2_p7.sdf

Formula	C₂₆H₃₆N₃O₂
MW	422.59
InChIKey	BESKMDLUOAVUJF-IWAXIPASNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	69
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.1
logP	3.0248
PSA	53.85
MR	132.675
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.289
PM7_Total_Energy_ev	-4823.33089
PM7_Electronic_Energy_ev	-45305.03842
PM7_Dipole_Debye	15.44827
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.857
PM7_LUMO_Energy_ev	-3.686
PM7_COSMO_Area_square_ang	470.99
PM7_COSMO_Volue_cubic_ang	554.15
PM7_Electron_Affinity_ev	3.686
PM7_Ionization_Energy_ev	10.857
PM7_Energy_Gap_ev	7.171
PM7_Global_Hardness_ev	3.5855
PM7_Global_Softness_ev	0.2789011295495747
PM7_Chemical_Potential_ev	-7.2715
PM7_Electronigativity_ev	7.2715
PM7_Back_Donation_Energy_ev	-0.896375
PM7_Electrophilicity_ev	7.373408485566866
OPENEYE_Name	(~{S})-[1-[3,5-dimethyl-4-(propanoylamino)benzoyl]-4-piperidyl]-methyl-(2-phenylethyl)ammonium
SMILES	c1ccc(cc1)CC[NH+](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@H+](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)/p+1/fC26H36N3O2/h27-28H/q+1
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)/p+1
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:67cCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:4.3405,-5.183,0;3.356,-5.3585,0;4.6862,-4.2446,0;2.7106,-4.5879,0;4.0408,-3.4739,0;1.5126,5.6354,0;2.3801,4.1329,0;1.5155,4.6354,0;3.0497,-3.6417,0;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;.3569,-1.9837,0;2.4077,-2.875,0;5.6382,8.0156,0;1.7656,-2.1083,0;0,2.0104,0;4.7721,6.5156,0;1.1236,-1.3417,0;-.866,4.2604,0;3.9061,8.0156,0;4.6615,-5.5663,0;3.1852,-5.8285,0;5.1788,-4.1589,0;2.2184,-4.6757,0;4.2136,-3.0048,0;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;.0359,-1.6004,0;-.0264,-2.3047,0;.6779,-2.367,0;2.0243,-3.196,0;2.791,-2.554,0;5.8882,7.5826,0;5.3882,8.4486,0;1.3823,-2.4294,0;2.149,-1.7873,0;5.2052,6.2656,0;1.5069,-1.0206,0;
Duplicates	DB05461_m2_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05461_m2_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05461_m2_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05461_m2_p7.sdf