CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06274_p7 (5770)

Formula C₂₅H₃₂N₂O₄

MW 424.54

InChIKey UPNUIXSCZBYVBB-PJQSKVNONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 66

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.07

logP 3.5944

PSA 91.07

MR 125.918

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.22388

PM7_Total_Energy_ev -5055.60576

PM7_Electronic_Energy_ev -48422.61575

PM7_Dipole_Debye 14.19999

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.042

PM7_LUMO_Energy_ev -0.753

PM7_COSMO_Area_square_ang 405.15

PM7_COSMO_Volue_cubic_ang 537.68

PM7_Electron_Affinity_ev 0.753

PM7_Ionization_Energy_ev 8.042

PM7_Energy_Gap_ev 7.289

PM7_Global_Hardness_ev 3.6445

PM7_Global_Softness_ev 0.27438606118809167

PM7_Chemical_Potential_ev -4.3975

PM7_Electronigativity_ev 4.3975

PM7_Back_Donation_Energy_ev -0.911125

PM7_Electrophilicity_ev 2.653039683084099

OPENEYE_Name 2-[[(2~{S})-2-benzyl-3-[(1~{R},3~{R},4~{R})-4-(3-hydroxyphenyl)-3,4-dimethyl-piperidin-1-ium-1-yl]propanoyl]amino]acetate

SMILES c1ccc(cc1)CC(C(=O)NCC(=O)[O-])C[NH+]2CCC(C(C2)C)(c3cccc(c3)O)C

Canonical_SMILES OC(=O)CNC(=O)[C@H](C[N@@H+]1CC[C@@]([C@H](C1)C)(C)c1cccc(c1)O)Cc1ccccc1

InChI 1/C25H32N2O4/c1-18-16-27(12-11-25(18,2)21-9-6-10-22(28)14-21)17-20(24(31)26-15-23(29)30)13-19-7-4-3-5-8-19/h3-10,14,18,20,28H,11-13,15-17H2,1-2H3,(H,26,31)(H,29,30)/f/h26-27H

InChI_3D 1S/C25H32N2O4/c1-18-16-27(12-11-25(18,2)21-9-6-10-22(28)14-21)17-20(24(31)26-15-23(29)30)13-19-7-4-3-5-8-19/h3-10,14,18,20,28H,11-13,15-17H2,1-2H3,(H,26,31)(H,29,30)/p+1/t18-,20-,25+/m0/s1

AuxInfo 1/1/N:20,21,1,2,3,4,6,7,5,8,15,16,22,9,23,17,24,18,11,25,10,12,14,13,19,27,26,30,29,31,28/E:(4,5)(7,8)(29,30)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;d8s9;;;;s15;;s17;s10s15s18;s18;s19;s11;s14;;s13s22s24;s16s17s24;s13s23;d13;d14;s12;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;s30;s26;/rC:-4.8389,7.7542,0;-5.1818,6.8148,0;-3.8549,7.9326,0;-1.4207,-3.051,0;-.782,-2.2816,0;-4.5342,6.046,0;-3.2073,7.1639,0;-2.4111,-2.8789,0;-2.1139,-1.1695,0;-1.1236,-1.3417,0;-3.5436,6.2167,0;-2.7627,-1.9372,0;-1.007,4.7578,0;.3469,7.0309,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;2.5912,.7997,0;1.1236,-1.3417,0;-2.4161,4.8783,0;-.4178,6.3866,0;-1.1275,3.3488,0;-1.7718,4.1135,0;0,2.0104,0;-1.1826,5.7423,0;-.0667,4.4177,0;1.2873,6.6907,0;-3.7479,-1.766,0;.1714,8.0153,0;-5.161,8.1366,0;-5.6742,6.7277,0;-3.6855,8.4031,0;-1.2479,-3.5202,0;-.2894,-2.3672,0;-4.7056,5.5764,0;-2.7153,7.2531,0;-2.7304,-3.2636,0;-2.2847,-.6996,0;-1.0376,.0273,0;-1.36,.5838,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;2.6776,.3072,0;2.5049,1.2922,0;3.0837,.8861,0;.7402,-1.6627,0;1.4446,-1.725,0;1.5069,-1.0206,0;-2.7985,4.5562,0;-2.0337,5.2005,0;-.0957,6.0042,0;-.74,6.769,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.1542,3.7914,0;-1.6528,5.9124,0;-4.0684,-2.1498,0;.3221,2.3928,0;

Duplicates DB06274_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06274_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06274_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06274_p7.sdf

Formula	C₂₅H₃₂N₂O₄
MW	424.54
InChIKey	UPNUIXSCZBYVBB-PJQSKVNONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	66
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.07
logP	3.5944
PSA	91.07
MR	125.918
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.22388
PM7_Total_Energy_ev	-5055.60576
PM7_Electronic_Energy_ev	-48422.61575
PM7_Dipole_Debye	14.19999
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.042
PM7_LUMO_Energy_ev	-0.753
PM7_COSMO_Area_square_ang	405.15
PM7_COSMO_Volue_cubic_ang	537.68
PM7_Electron_Affinity_ev	0.753
PM7_Ionization_Energy_ev	8.042
PM7_Energy_Gap_ev	7.289
PM7_Global_Hardness_ev	3.6445
PM7_Global_Softness_ev	0.27438606118809167
PM7_Chemical_Potential_ev	-4.3975
PM7_Electronigativity_ev	4.3975
PM7_Back_Donation_Energy_ev	-0.911125
PM7_Electrophilicity_ev	2.653039683084099
OPENEYE_Name	2-[[(2~{S})-2-benzyl-3-[(1~{R},3~{R},4~{R})-4-(3-hydroxyphenyl)-3,4-dimethyl-piperidin-1-ium-1-yl]propanoyl]amino]acetate
SMILES	c1ccc(cc1)CC(C(=O)NCC(=O)[O-])C[NH+]2CCC(C(C2)C)(c3cccc(c3)O)C
Canonical_SMILES	OC(=O)CNC(=O)[C@H](C[N@@H+]1CC[C@@]([C@H](C1)C)(C)c1cccc(c1)O)Cc1ccccc1
InChI	1/C25H32N2O4/c1-18-16-27(12-11-25(18,2)21-9-6-10-22(28)14-21)17-20(24(31)26-15-23(29)30)13-19-7-4-3-5-8-19/h3-10,14,18,20,28H,11-13,15-17H2,1-2H3,(H,26,31)(H,29,30)/f/h26-27H
InChI_3D	1S/C25H32N2O4/c1-18-16-27(12-11-25(18,2)21-9-6-10-22(28)14-21)17-20(24(31)26-15-23(29)30)13-19-7-4-3-5-8-19/h3-10,14,18,20,28H,11-13,15-17H2,1-2H3,(H,26,31)(H,29,30)/p+1/t18-,20-,25+/m0/s1
AuxInfo	1/1/N:20,21,1,2,3,4,6,7,5,8,15,16,22,9,23,17,24,18,11,25,10,12,14,13,19,27,26,30,29,31,28/E:(4,5)(7,8)(29,30)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;d8s9;;;;s15;;s17;s10s15s18;s18;s19;s11;s14;;s13s22s24;s16s17s24;s13s23;d13;d14;s12;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;s30;s26;/rC:-4.8389,7.7542,0;-5.1818,6.8148,0;-3.8549,7.9326,0;-1.4207,-3.051,0;-.782,-2.2816,0;-4.5342,6.046,0;-3.2073,7.1639,0;-2.4111,-2.8789,0;-2.1139,-1.1695,0;-1.1236,-1.3417,0;-3.5436,6.2167,0;-2.7627,-1.9372,0;-1.007,4.7578,0;.3469,7.0309,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;2.5912,.7997,0;1.1236,-1.3417,0;-2.4161,4.8783,0;-.4178,6.3866,0;-1.1275,3.3488,0;-1.7718,4.1135,0;0,2.0104,0;-1.1826,5.7423,0;-.0667,4.4177,0;1.2873,6.6907,0;-3.7479,-1.766,0;.1714,8.0153,0;-5.161,8.1366,0;-5.6742,6.7277,0;-3.6855,8.4031,0;-1.2479,-3.5202,0;-.2894,-2.3672,0;-4.7056,5.5764,0;-2.7153,7.2531,0;-2.7304,-3.2636,0;-2.2847,-.6996,0;-1.0376,.0273,0;-1.36,.5838,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;2.6776,.3072,0;2.5049,1.2922,0;3.0837,.8861,0;.7402,-1.6627,0;1.4446,-1.725,0;1.5069,-1.0206,0;-2.7985,4.5562,0;-2.0337,5.2005,0;-.0957,6.0042,0;-.74,6.769,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.1542,3.7914,0;-1.6528,5.9124,0;-4.0684,-2.1498,0;.3221,2.3928,0;
Duplicates	DB06274_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06274_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06274_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06274_p7.sdf