CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13342_p7 (11081)

Formula C₂₀H₂₉N₂O₆

MW 393.46

InChIKey XDUOTWNXVDBCDY-KQSLKVNMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 58

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.62

logP 1.5229

PSA 78.74

MR 113.228

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.66011

PM7_Total_Energy_ev -4984.25393

PM7_Electronic_Energy_ev -39348.31873

PM7_Dipole_Debye 17.34368

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.973

PM7_LUMO_Energy_ev -4.28

PM7_COSMO_Area_square_ang 430.64

PM7_COSMO_Volue_cubic_ang 481.06

PM7_Electron_Affinity_ev 4.28

PM7_Ionization_Energy_ev 10.973

PM7_Energy_Gap_ev 6.693

PM7_Global_Hardness_ev 3.3465

PM7_Global_Softness_ev 0.29881966233378154

PM7_Chemical_Potential_ev -7.6265

PM7_Electronigativity_ev 7.6265

PM7_Back_Donation_Energy_ev -0.836625

PM7_Electrophilicity_ev 8.690199051247571

OPENEYE_Name ethyl 2-[4-[(~{E})-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetate

SMILES c1c(cc(c(c1OC)OC)OC)C=CC(=O)N2CC[NH+](CC2)CC(=O)OCC

Canonical_SMILES CCOC(=O)C[N@@H+]1CCN(CC1)C(=O)/C=C/c1cc(OC)c(c(c1)OC)OC

InChI 1/C20H28N2O6/c1-5-28-19(24)14-21-8-10-22(11-9-21)18(23)7-6-15-12-16(25-2)20(27-4)17(13-15)26-3/h6-7,12-13H,5,8-11,14H2,1-4H3/p+1/fC20H29N2O6/h21H/q+1

InChI_3D 1S/C20H28N2O6/c1-5-28-19(24)14-21-8-10-22(11-9-21)18(23)7-6-15-12-16(25-2)20(27-4)17(13-15)26-3/h6-7,12-13H,5,8-11,14H2,1-4H3/p+1/b7-6+

AuxInfo 1/1/N:15,16,17,18,20,7,8,13,14,11,12,1,2,19,3,4,5,9,10,6,22,21,23,24,25,26,27,28/E:(2,3)(8,9)(10,11)(12,13)(16,17)(25,26)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;w7;s8;;;;s11;s12;;;;;s10;s15;s9s11s12;s13s14s19;d9;d10;s4s16;s5s17;s6s18;s10s20;s1;s2;s7;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s22;/rC:-1.7278,-3.7476,0;-2.5953,-2.2451,0;-1.7307,-2.7476,0;-2.5983,-4.2502,0;-3.4658,-2.7477,0;-3.4717,-3.7528,0;-.8647,-2.2476,0;.0014,-2.7476,0;.8674,-2.2476,0;-.9043,3.6158,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.8526,6.0858,0;-1.7279,-5.7477,0;-5.1978,-2.7426,0;-4.3378,-5.2528,0;-.2601,2.851,0;-1.2084,5.321,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-2.7476,0;-1.8888,3.4403,0;-2.5954,-5.2502,0;-4.3303,-2.2451,0;-4.3378,-4.2528,0;-.5641,4.5562,0;-1.2944,-3.997,0;-2.5945,-1.7451,0;-.8647,-1.7476,0;.0014,-3.2476,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-1.4702,6.4079,0;-2.235,5.7636,0;-2.1748,6.4682,0;-1.4791,-5.3139,0;-1.9766,-6.1814,0;-1.2941,-5.9964,0;-5.4466,-2.3088,0;-4.9491,-3.1763,0;-5.6316,-2.9913,0;-3.8378,-5.2528,0;-4.8378,-5.2528,0;-4.3378,-5.7528,0;.1223,3.1731,0;-.6425,2.5289,0;-1.5908,4.9988,0;-.826,5.6431,0;1.1895,1.895,0;

Duplicates DB13342_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13342_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13342_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13342_p7.sdf

Formula	C₂₀H₂₉N₂O₆
MW	393.46
InChIKey	XDUOTWNXVDBCDY-KQSLKVNMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	58
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.62
logP	1.5229
PSA	78.74
MR	113.228
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.66011
PM7_Total_Energy_ev	-4984.25393
PM7_Electronic_Energy_ev	-39348.31873
PM7_Dipole_Debye	17.34368
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.973
PM7_LUMO_Energy_ev	-4.28
PM7_COSMO_Area_square_ang	430.64
PM7_COSMO_Volue_cubic_ang	481.06
PM7_Electron_Affinity_ev	4.28
PM7_Ionization_Energy_ev	10.973
PM7_Energy_Gap_ev	6.693
PM7_Global_Hardness_ev	3.3465
PM7_Global_Softness_ev	0.29881966233378154
PM7_Chemical_Potential_ev	-7.6265
PM7_Electronigativity_ev	7.6265
PM7_Back_Donation_Energy_ev	-0.836625
PM7_Electrophilicity_ev	8.690199051247571
OPENEYE_Name	ethyl 2-[4-[(~{E})-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetate
SMILES	c1c(cc(c(c1OC)OC)OC)C=CC(=O)N2CC[NH+](CC2)CC(=O)OCC
Canonical_SMILES	CCOC(=O)C[N@@H+]1CCN(CC1)C(=O)/C=C/c1cc(OC)c(c(c1)OC)OC
InChI	1/C20H28N2O6/c1-5-28-19(24)14-21-8-10-22(11-9-21)18(23)7-6-15-12-16(25-2)20(27-4)17(13-15)26-3/h6-7,12-13H,5,8-11,14H2,1-4H3/p+1/fC20H29N2O6/h21H/q+1
InChI_3D	1S/C20H28N2O6/c1-5-28-19(24)14-21-8-10-22(11-9-21)18(23)7-6-15-12-16(25-2)20(27-4)17(13-15)26-3/h6-7,12-13H,5,8-11,14H2,1-4H3/p+1/b7-6+
AuxInfo	1/1/N:15,16,17,18,20,7,8,13,14,11,12,1,2,19,3,4,5,9,10,6,22,21,23,24,25,26,27,28/E:(2,3)(8,9)(10,11)(12,13)(16,17)(25,26)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;w7;s8;;;;s11;s12;;;;;s10;s15;s9s11s12;s13s14s19;d9;d10;s4s16;s5s17;s6s18;s10s20;s1;s2;s7;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s22;/rC:-1.7278,-3.7476,0;-2.5953,-2.2451,0;-1.7307,-2.7476,0;-2.5983,-4.2502,0;-3.4658,-2.7477,0;-3.4717,-3.7528,0;-.8647,-2.2476,0;.0014,-2.7476,0;.8674,-2.2476,0;-.9043,3.6158,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.8526,6.0858,0;-1.7279,-5.7477,0;-5.1978,-2.7426,0;-4.3378,-5.2528,0;-.2601,2.851,0;-1.2084,5.321,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-2.7476,0;-1.8888,3.4403,0;-2.5954,-5.2502,0;-4.3303,-2.2451,0;-4.3378,-4.2528,0;-.5641,4.5562,0;-1.2944,-3.997,0;-2.5945,-1.7451,0;-.8647,-1.7476,0;.0014,-3.2476,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-1.4702,6.4079,0;-2.235,5.7636,0;-2.1748,6.4682,0;-1.4791,-5.3139,0;-1.9766,-6.1814,0;-1.2941,-5.9964,0;-5.4466,-2.3088,0;-4.9491,-3.1763,0;-5.6316,-2.9913,0;-3.8378,-5.2528,0;-4.8378,-5.2528,0;-4.3378,-5.7528,0;.1223,3.1731,0;-.6425,2.5289,0;-1.5908,4.9988,0;-.826,5.6431,0;1.1895,1.895,0;
Duplicates	DB13342_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13342_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13342_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13342_p7.sdf