CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189816_p7 (103959)

Formula C₂₁H₂₁NO₇

MW 399.4

InChIKey ZWRGIDKDYJXLHP-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.9

logP 0.9546

PSA 95.73

MR 103.75

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -186.03683

PM7_Total_Energy_ev -5113.52449

PM7_Electronic_Energy_ev -42344.49048

PM7_Dipole_Debye 8.55273

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.625

PM7_LUMO_Energy_ev -0.236

PM7_COSMO_Area_square_ang 370.87

PM7_COSMO_Volue_cubic_ang 447.82

PM7_Electron_Affinity_ev 0.236

PM7_Ionization_Energy_ev 8.625

PM7_Energy_Gap_ev 8.389

PM7_Global_Hardness_ev 4.1945

PM7_Global_Softness_ev 0.23840743831207534

PM7_Chemical_Potential_ev -4.4305

PM7_Electronigativity_ev 4.4305

PM7_Back_Donation_Energy_ev -1.048625

PM7_Electrophilicity_ev 2.3398891703421145

OPENEYE_Name 5-[2-[6-[2-(dimethylammonio)ethyl]-1,3-benzodioxol-5-yl]acetyl]-1,3-benzodioxole-4-carboxylate

SMILES c1cc2c(c(c1C(=O)Cc3cc4c(cc3CC[NH+](C)C)OCO4)C(=O)[O-])OCO2

Canonical_SMILES C[NH+](CCc1cc2OCOc2cc1CC(=O)c1ccc2c(c1C(=O)O)OCO2)C

InChI 1/C21H21NO7/c1-22(2)6-5-12-8-17-18(28-10-27-17)9-13(12)7-15(23)14-3-4-16-20(29-11-26-16)19(14)21(24)25/h3-4,8-9H,5-7,10-11H2,1-2H3,(H,24,25)/f/h22H

InChI_3D 1S/C21H21NO7/c1-22(2)6-5-12-8-17-18(28-10-27-17)9-13(12)7-15(23)14-3-4-16-20(29-11-26-16)19(14)21(24)25/h3-4,8-9H,5-7,10-11H2,1-2H3,(H,24,25)/p+1

AuxInfo 1/1/N:17,18,1,2,20,21,19,4,3,16,15,8,7,5,13,9,11,10,6,12,14,22,23,24,29,25,27,26,28/E:(1,2)(24,25)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCN+OOOOOOO-HHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d5;d3;d4s7;s2;s3;s4d10;s6d9;s5;s6;;;;;s7s13;s8;s20;s17s18s21;d13;d14;s9s15;s10s16;s11s16;s12s15;s14;s1;s2;s3;s4;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;/rC:;.868,.5079,0;-2.5973,.4962,0;-4.335,-.5171,0;0,-1.0058,0;.868,-1.5037,0;-2.5988,-.5094,0;-3.4676,-1.0161,0;1.736,0,0;-3.4733,.9902,0;-4.3432,.4829,0;1.736,-1.0071,0;-.8653,-1.507,0;.8674,-2.5037,0;3.2858,-.5036,0;-4.689,2.0754,0;-4.4589,-4.019,0;-3.456,-5.0161,0;-1.732,-1.0082,0;-3.4647,-2.0161,0;-3.4618,-3.0161,0;-3.4589,-4.0161,0;-.8639,-2.507,0;.0011,-3.0032,0;2.6938,.311,0;-3.6871,1.9743,0;-5.0946,1.1535,0;2.6938,-1.3184,0;1.7332,-3.0042,0;-.4337,.2487,0;.868,1.0079,0;-2.1653,.7481,0;-4.7668,-.7692,0;3.6573,-.169,0;3.6574,-.8382,0;-4.5871,2.5649,0;-5.1652,2.2278,0;-4.4604,-3.519,0;-4.4575,-4.519,0;-4.9589,-4.0204,0;-3.956,-5.0175,0;-2.956,-5.0146,0;-3.4545,-5.5161,0;-1.4827,-.5749,0;-1.9814,-1.4416,0;-3.9647,-2.0175,0;-2.9647,-2.0146,0;-3.9618,-3.0175,0;-2.9618,-3.0146,0;-2.9589,-4.0146,0;

Duplicates ChEBI189816_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189816_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189816_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189816_p7.sdf

Formula	C₂₁H₂₁NO₇
MW	399.4
InChIKey	ZWRGIDKDYJXLHP-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.9
logP	0.9546
PSA	95.73
MR	103.75
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-186.03683
PM7_Total_Energy_ev	-5113.52449
PM7_Electronic_Energy_ev	-42344.49048
PM7_Dipole_Debye	8.55273
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.625
PM7_LUMO_Energy_ev	-0.236
PM7_COSMO_Area_square_ang	370.87
PM7_COSMO_Volue_cubic_ang	447.82
PM7_Electron_Affinity_ev	0.236
PM7_Ionization_Energy_ev	8.625
PM7_Energy_Gap_ev	8.389
PM7_Global_Hardness_ev	4.1945
PM7_Global_Softness_ev	0.23840743831207534
PM7_Chemical_Potential_ev	-4.4305
PM7_Electronigativity_ev	4.4305
PM7_Back_Donation_Energy_ev	-1.048625
PM7_Electrophilicity_ev	2.3398891703421145
OPENEYE_Name	5-[2-[6-[2-(dimethylammonio)ethyl]-1,3-benzodioxol-5-yl]acetyl]-1,3-benzodioxole-4-carboxylate
SMILES	c1cc2c(c(c1C(=O)Cc3cc4c(cc3CC[NH+](C)C)OCO4)C(=O)[O-])OCO2
Canonical_SMILES	C[NH+](CCc1cc2OCOc2cc1CC(=O)c1ccc2c(c1C(=O)O)OCO2)C
InChI	1/C21H21NO7/c1-22(2)6-5-12-8-17-18(28-10-27-17)9-13(12)7-15(23)14-3-4-16-20(29-11-26-16)19(14)21(24)25/h3-4,8-9H,5-7,10-11H2,1-2H3,(H,24,25)/f/h22H
InChI_3D	1S/C21H21NO7/c1-22(2)6-5-12-8-17-18(28-10-27-17)9-13(12)7-15(23)14-3-4-16-20(29-11-26-16)19(14)21(24)25/h3-4,8-9H,5-7,10-11H2,1-2H3,(H,24,25)/p+1
AuxInfo	1/1/N:17,18,1,2,20,21,19,4,3,16,15,8,7,5,13,9,11,10,6,12,14,22,23,24,29,25,27,26,28/E:(1,2)(24,25)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCN+OOOOOOO-HHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d5;d3;d4s7;s2;s3;s4d10;s6d9;s5;s6;;;;;s7s13;s8;s20;s17s18s21;d13;d14;s9s15;s10s16;s11s16;s12s15;s14;s1;s2;s3;s4;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;/rC:;.868,.5079,0;-2.5973,.4962,0;-4.335,-.5171,0;0,-1.0058,0;.868,-1.5037,0;-2.5988,-.5094,0;-3.4676,-1.0161,0;1.736,0,0;-3.4733,.9902,0;-4.3432,.4829,0;1.736,-1.0071,0;-.8653,-1.507,0;.8674,-2.5037,0;3.2858,-.5036,0;-4.689,2.0754,0;-4.4589,-4.019,0;-3.456,-5.0161,0;-1.732,-1.0082,0;-3.4647,-2.0161,0;-3.4618,-3.0161,0;-3.4589,-4.0161,0;-.8639,-2.507,0;.0011,-3.0032,0;2.6938,.311,0;-3.6871,1.9743,0;-5.0946,1.1535,0;2.6938,-1.3184,0;1.7332,-3.0042,0;-.4337,.2487,0;.868,1.0079,0;-2.1653,.7481,0;-4.7668,-.7692,0;3.6573,-.169,0;3.6574,-.8382,0;-4.5871,2.5649,0;-5.1652,2.2278,0;-4.4604,-3.519,0;-4.4575,-4.519,0;-4.9589,-4.0204,0;-3.956,-5.0175,0;-2.956,-5.0146,0;-3.4545,-5.5161,0;-1.4827,-.5749,0;-1.9814,-1.4416,0;-3.9647,-2.0175,0;-2.9647,-2.0146,0;-3.9618,-3.0175,0;-2.9618,-3.0146,0;-2.9589,-4.0146,0;
Duplicates	ChEBI189816_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189816_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189816_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189816_p7.sdf