CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12882_p7 (10648)

Formula C₂₁H₂₇N₂O₆

MW 403.45

InChIKey IXWNTLSTOZFSCM-CLGUAHLQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 57

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.6

logP 1.5057

PSA 113.89

MR 112.027

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.72572

PM7_Total_Energy_ev -5080.0518

PM7_Electronic_Energy_ev -45978.72187

PM7_Dipole_Debye 9.21424

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.08

PM7_LUMO_Energy_ev -3.274

PM7_COSMO_Area_square_ang 384.89

PM7_COSMO_Volue_cubic_ang 492.45

PM7_Electron_Affinity_ev 3.274

PM7_Ionization_Energy_ev 11.08

PM7_Energy_Gap_ev 7.806

PM7_Global_Hardness_ev 3.903

PM7_Global_Softness_ev 0.25621316935690497

PM7_Chemical_Potential_ev -7.177

PM7_Electronigativity_ev 7.177

PM7_Back_Donation_Energy_ev -0.97575

PM7_Electrophilicity_ev 6.598684217268768

OPENEYE_Name [(1~{S})-1-(hydroxymethyl)-2-[2-methoxy-5-[(~{Z})-2-(3,4,5-trimethoxyphenyl)vinyl]anilino]-2-oxo-ethyl]ammonium

SMILES c1cc(c(cc1C=Cc2cc(c(c(c2)OC)OC)OC)NC(=O)C(CO)[NH3+])OC

Canonical_SMILES OC[C@@H](C(=O)Nc1cc(/C=Cc2cc(OC)c(c(c2)OC)OC)ccc1OC)[NH3+]

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)/p+1/fC21H27N2O6/h22-23H/q+1

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)/p+1/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:56cCCCCCCCCCCCCCCCCCCCCCN+NOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/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;2.108,4.3651,0;2.6054,3.4976,0;3.1029,2.6301,0;1.735,2.0001,0;.8734,3.5027,0;1.6106,5.2326,0;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;1.6743,4.1164,0;2.5417,4.6138,0;3.0392,3.7463,0;3.5366,2.8788,0;2.6691,2.3814,0;2.1673,1.7489,0;1.1106,5.2341,0;3.3516,2.1963,0;

Duplicates DB12882_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12882_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12882_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12882_p7.sdf

Formula	C₂₁H₂₇N₂O₆
MW	403.45
InChIKey	IXWNTLSTOZFSCM-CLGUAHLQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	57
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.6
logP	1.5057
PSA	113.89
MR	112.027
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.72572
PM7_Total_Energy_ev	-5080.0518
PM7_Electronic_Energy_ev	-45978.72187
PM7_Dipole_Debye	9.21424
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.08
PM7_LUMO_Energy_ev	-3.274
PM7_COSMO_Area_square_ang	384.89
PM7_COSMO_Volue_cubic_ang	492.45
PM7_Electron_Affinity_ev	3.274
PM7_Ionization_Energy_ev	11.08
PM7_Energy_Gap_ev	7.806
PM7_Global_Hardness_ev	3.903
PM7_Global_Softness_ev	0.25621316935690497
PM7_Chemical_Potential_ev	-7.177
PM7_Electronigativity_ev	7.177
PM7_Back_Donation_Energy_ev	-0.97575
PM7_Electrophilicity_ev	6.598684217268768
OPENEYE_Name	[(1~{S})-1-(hydroxymethyl)-2-[2-methoxy-5-[(~{Z})-2-(3,4,5-trimethoxyphenyl)vinyl]anilino]-2-oxo-ethyl]ammonium
SMILES	c1cc(c(cc1C=Cc2cc(c(c(c2)OC)OC)OC)NC(=O)C(CO)[NH3+])OC
Canonical_SMILES	OC[C@@H](C(=O)Nc1cc(/C=Cc2cc(OC)c(c(c2)OC)OC)ccc1OC)[NH3+]
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)/p+1/fC21H27N2O6/h22-23H/q+1
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)/p+1/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:56cCCCCCCCCCCCCCCCCCCCCCN+NOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/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;2.108,4.3651,0;2.6054,3.4976,0;3.1029,2.6301,0;1.735,2.0001,0;.8734,3.5027,0;1.6106,5.2326,0;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;1.6743,4.1164,0;2.5417,4.6138,0;3.0392,3.7463,0;3.5366,2.8788,0;2.6691,2.3814,0;2.1673,1.7489,0;1.1106,5.2341,0;3.3516,2.1963,0;
Duplicates	DB12882_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12882_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12882_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12882_p7.sdf