CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12882_p0 (10647)

Formula C₂₁H₂₆N₂O₆

MW 402.45

InChIKey IXWNTLSTOZFSCM-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 56

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.6

logP 2.9228

PSA 112.27

MR 110.769

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -165.84898

PM7_Total_Energy_ev -5072.35223

PM7_Electronic_Energy_ev -44109.83444

PM7_Dipole_Debye 4.64867

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.439

PM7_LUMO_Energy_ev -0.143

PM7_COSMO_Area_square_ang 391.68

PM7_COSMO_Volue_cubic_ang 503.92

PM7_Electron_Affinity_ev 0.143

PM7_Ionization_Energy_ev 8.439

PM7_Energy_Gap_ev 8.296

PM7_Global_Hardness_ev 4.148

PM7_Global_Softness_ev 0.24108003857280616

PM7_Chemical_Potential_ev -4.291

PM7_Electronigativity_ev 4.291

PM7_Back_Donation_Energy_ev -1.037

PM7_Electrophilicity_ev 2.2194649228543875

OPENEYE_Name (2~{S})-2-amino-3-hydroxy-~{N}-[2-methoxy-5-[(~{Z})-2-(3,4,5-trimethoxyphenyl)vinyl]phenyl]propanamide

SMILES c1cc(c(cc1C=Cc2cc(c(c(c2)OC)OC)OC)NC(=O)C(CO)N)OC

Canonical_SMILES OC[C@@H](C(=O)Nc1cc(/C=Cc2cc(OC)c(c(c2)OC)OC)ccc1OC)N

InChI 1/C21H26N2O6/c1-26-17-8-7-13(9-16(17)23-21(25)15(22)12-24)5-6-14-10-18(27-2)20(29-4)19(11-14)28-3/h5-11,15,24H,12,22H2,1-4H3,(H,23,25)/f/h23H

InChI_3D 1S/C21H26N2O6/c1-26-17-8-7-13(9-16(17)23-21(25)15(22)12-24)5-6-14-10-18(27-2)20(29-4)19(11-14)28-3/h5-11,15,24H,12,22H2,1-4H3,(H,23,25)/b6-5-/t15-/m0/s1

AuxInfo 1/1/N:16,17,18,19,13,14,1,2,3,4,5,20,6,7,21,8,9,10,11,12,15,22,23,25,24,26,27,28,29/E:(2,3)(10,11)(18,19)(27,28)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s5;s3;s2d8;s4;d5;d10s11;s6;s7w13;;;;;;;s15s20;s21;s8s15;d15;s20;s9s16;s10s17;s11s18;s12s19;s1;s2;s3;s4;s5;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s22;s22;s23;s25;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;-1.7335,-2.9975,0;.0015,-2.9975,0;;-.866,-2.5,0;.8675,1.5027,0;0,2.0104,0;-1.7335,-4.0027,0;.0015,-4.0027,0;-.866,-4.5104,0;0,-1,0;-.866,-1.5,0;1.7379,3.0001,0;-.866,3.5104,0;-3.4656,-3.9976,0;.8719,-5.5001,0;-1.732,-6.0104,0;3.4729,3.995,0;2.6054,3.4976,0;2.108,4.3651,0;1.735,2.0001,0;.8734,3.5027,0;4.3404,4.4925,0;0,3.0104,0;-2.601,-4.5001,0;.869,-4.5001,0;-.866,-5.5104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-2.1662,-2.7469,0;.4341,-2.7469,0;.433,-1.25,0;-1.299,-1.25,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-3.2143,-3.5653,0;-3.7168,-4.4299,0;-3.8978,-3.7463,0;.3719,-5.5016,0;1.3719,-5.4987,0;.8734,-6.0001,0;-1.982,-5.5774,0;-1.482,-6.4434,0;-2.1651,-6.2604,0;3.2242,4.4288,0;3.7217,3.5613,0;2.8542,3.0638,0;1.608,4.3666,0;2.3593,4.7974,0;2.1673,1.7489,0;4.3419,4.9925,0;

Duplicates DB12882_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12882_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12882_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12882_p0.sdf

Formula	C₂₁H₂₆N₂O₆
MW	402.45
InChIKey	IXWNTLSTOZFSCM-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	56
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.6
logP	2.9228
PSA	112.27
MR	110.769
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-165.84898
PM7_Total_Energy_ev	-5072.35223
PM7_Electronic_Energy_ev	-44109.83444
PM7_Dipole_Debye	4.64867
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.439
PM7_LUMO_Energy_ev	-0.143
PM7_COSMO_Area_square_ang	391.68
PM7_COSMO_Volue_cubic_ang	503.92
PM7_Electron_Affinity_ev	0.143
PM7_Ionization_Energy_ev	8.439
PM7_Energy_Gap_ev	8.296
PM7_Global_Hardness_ev	4.148
PM7_Global_Softness_ev	0.24108003857280616
PM7_Chemical_Potential_ev	-4.291
PM7_Electronigativity_ev	4.291
PM7_Back_Donation_Energy_ev	-1.037
PM7_Electrophilicity_ev	2.2194649228543875
OPENEYE_Name	(2~{S})-2-amino-3-hydroxy-~{N}-[2-methoxy-5-[(~{Z})-2-(3,4,5-trimethoxyphenyl)vinyl]phenyl]propanamide
SMILES	c1cc(c(cc1C=Cc2cc(c(c(c2)OC)OC)OC)NC(=O)C(CO)N)OC
Canonical_SMILES	OC[C@@H](C(=O)Nc1cc(/C=Cc2cc(OC)c(c(c2)OC)OC)ccc1OC)N
InChI	1/C21H26N2O6/c1-26-17-8-7-13(9-16(17)23-21(25)15(22)12-24)5-6-14-10-18(27-2)20(29-4)19(11-14)28-3/h5-11,15,24H,12,22H2,1-4H3,(H,23,25)/f/h23H
InChI_3D	1S/C21H26N2O6/c1-26-17-8-7-13(9-16(17)23-21(25)15(22)12-24)5-6-14-10-18(27-2)20(29-4)19(11-14)28-3/h5-11,15,24H,12,22H2,1-4H3,(H,23,25)/b6-5-/t15-/m0/s1
AuxInfo	1/1/N:16,17,18,19,13,14,1,2,3,4,5,20,6,7,21,8,9,10,11,12,15,22,23,25,24,26,27,28,29/E:(2,3)(10,11)(18,19)(27,28)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s5;s3;s2d8;s4;d5;d10s11;s6;s7w13;;;;;;;s15s20;s21;s8s15;d15;s20;s9s16;s10s17;s11s18;s12s19;s1;s2;s3;s4;s5;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s22;s22;s23;s25;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;-1.7335,-2.9975,0;.0015,-2.9975,0;;-.866,-2.5,0;.8675,1.5027,0;0,2.0104,0;-1.7335,-4.0027,0;.0015,-4.0027,0;-.866,-4.5104,0;0,-1,0;-.866,-1.5,0;1.7379,3.0001,0;-.866,3.5104,0;-3.4656,-3.9976,0;.8719,-5.5001,0;-1.732,-6.0104,0;3.4729,3.995,0;2.6054,3.4976,0;2.108,4.3651,0;1.735,2.0001,0;.8734,3.5027,0;4.3404,4.4925,0;0,3.0104,0;-2.601,-4.5001,0;.869,-4.5001,0;-.866,-5.5104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-2.1662,-2.7469,0;.4341,-2.7469,0;.433,-1.25,0;-1.299,-1.25,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-3.2143,-3.5653,0;-3.7168,-4.4299,0;-3.8978,-3.7463,0;.3719,-5.5016,0;1.3719,-5.4987,0;.8734,-6.0001,0;-1.982,-5.5774,0;-1.482,-6.4434,0;-2.1651,-6.2604,0;3.2242,4.4288,0;3.7217,3.5613,0;2.8542,3.0638,0;1.608,4.3666,0;2.3593,4.7974,0;2.1673,1.7489,0;4.3419,4.9925,0;
Duplicates	DB12882_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12882_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12882_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12882_p0.sdf