CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191767_p7 (105520)

Formula C₂₃H₂₅NO₉

MW 459.45

InChIKey HXFMRYFLZVSZMP-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.66

logP 0.8919

PSA 122.03

MR 117.584

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -252.11515

PM7_Total_Energy_ev -6002.74561

PM7_Electronic_Energy_ev -54462.07145

PM7_Dipole_Debye 8.63638

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.805

PM7_LUMO_Energy_ev -0.603

PM7_COSMO_Area_square_ang 416.71

PM7_COSMO_Volue_cubic_ang 521.96

PM7_Electron_Affinity_ev 0.603

PM7_Ionization_Energy_ev 8.805

PM7_Energy_Gap_ev 8.202

PM7_Global_Hardness_ev 4.101

PM7_Global_Softness_ev 0.24384296513045597

PM7_Chemical_Potential_ev -4.704

PM7_Electronigativity_ev 4.704

PM7_Back_Donation_Energy_ev -1.02525

PM7_Electrophilicity_ev 2.69783174835406

OPENEYE_Name 6-[2-[6-[2-(dimethylammonio)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]-2-oxo-acetyl]-2,3-dimethoxy-benzoate

SMILES c1cc(c(c(c1C(=O)C(=O)c2c(cc3c(c2OC)OCO3)CC[NH+](C)C)C(=O)[O-])OC)OC

Canonical_SMILES COc1c(OC)ccc(c1C(=O)O)C(=O)C(=O)c1c(CC[NH+](C)C)cc2c(c1OC)OCO2

InChI 1/C23H25NO9/c1-24(2)9-8-12-10-15-21(33-11-32-15)22(31-5)16(12)19(26)18(25)13-6-7-14(29-3)20(30-4)17(13)23(27)28/h6-7,10H,8-9,11H2,1-5H3,(H,27,28)/f/h24H

InChI_3D 1S/C23H25NO9/c1-24(2)9-8-12-10-15-21(33-11-32-15)22(31-5)16(12)19(26)18(25)13-6-7-14(29-3)20(30-4)17(13)23(27)28/h6-7,10H,8-9,11H2,1-5H3,(H,27,28)/p+1

AuxInfo 1/1/N:17,18,19,20,21,1,2,22,23,3,16,7,4,10,8,6,5,13,14,11,9,12,15,24,25,26,27,30,31,32,33,28,29/E:(1,2)(27,28)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOO-OOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d4;;d3s6;s3;d8;s2;s5d10;d6s9;s4;s6s13;s5;;;;;;;s7;s22;s17s18s23;d13;d14;d15;s8s16;s9s16;s15;s10s19;s11s20;s12s21;s1;s2;s3;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;/rC:-2.3928,3.3681,0;-3.2582,3.8693,0;.868,-1.5037,0;-2.3885,2.3681,0;-3.2583,1.8642,0;;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;-4.128,3.3655,0;-4.1324,2.3603,0;.868,.5079,0;-.8704,1.4975,0;-.8675,.4975,0;-3.2539,.8642,0;3.2858,-.5036,0;-3.0972,-1.6441,0;-3.4613,-3.0107,0;-4.9917,4.8668,0;-5.8645,2.3578,0;1.734,2.0079,0;-.8653,-1.507,0;-1.7306,-2.0082,0;-2.596,-2.5094,0;-.0058,2,0;-1.732,-.005,0;-2.3856,.368,0;2.6938,-1.3184,0;2.6938,.311,0;-4.1177,.3604,0;-4.9932,3.8668,0;-4.9977,1.8591,0;.868,1.5079,0;-1.9602,3.6187,0;-3.2582,4.3693,0;.8677,-2.0037,0;3.6573,-.169,0;3.6574,-.8382,0;-3.5298,-1.8947,0;-2.6645,-1.3935,0;-3.3478,-1.2115,0;-3.7119,-2.578,0;-3.2107,-3.4433,0;-3.894,-3.2613,0;-4.4917,4.866,0;-5.4917,4.8675,0;-4.991,5.3668,0;-6.1138,1.9244,0;-5.6151,2.7912,0;-6.2978,2.6072,0;1.984,1.5749,0;1.484,2.4409,0;2.167,2.2579,0;-1.1159,-1.0744,0;-.6147,-1.9397,0;-1.9813,-1.5756,0;-1.48,-2.4409,0;-2.3454,-2.9421,0;

Duplicates ChEBI191767_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191767_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191767_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191767_p7.sdf

Formula	C₂₃H₂₅NO₉
MW	459.45
InChIKey	HXFMRYFLZVSZMP-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.66
logP	0.8919
PSA	122.03
MR	117.584
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-252.11515
PM7_Total_Energy_ev	-6002.74561
PM7_Electronic_Energy_ev	-54462.07145
PM7_Dipole_Debye	8.63638
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.805
PM7_LUMO_Energy_ev	-0.603
PM7_COSMO_Area_square_ang	416.71
PM7_COSMO_Volue_cubic_ang	521.96
PM7_Electron_Affinity_ev	0.603
PM7_Ionization_Energy_ev	8.805
PM7_Energy_Gap_ev	8.202
PM7_Global_Hardness_ev	4.101
PM7_Global_Softness_ev	0.24384296513045597
PM7_Chemical_Potential_ev	-4.704
PM7_Electronigativity_ev	4.704
PM7_Back_Donation_Energy_ev	-1.02525
PM7_Electrophilicity_ev	2.69783174835406
OPENEYE_Name	6-[2-[6-[2-(dimethylammonio)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]-2-oxo-acetyl]-2,3-dimethoxy-benzoate
SMILES	c1cc(c(c(c1C(=O)C(=O)c2c(cc3c(c2OC)OCO3)CC[NH+](C)C)C(=O)[O-])OC)OC
Canonical_SMILES	COc1c(OC)ccc(c1C(=O)O)C(=O)C(=O)c1c(CC[NH+](C)C)cc2c(c1OC)OCO2
InChI	1/C23H25NO9/c1-24(2)9-8-12-10-15-21(33-11-32-15)22(31-5)16(12)19(26)18(25)13-6-7-14(29-3)20(30-4)17(13)23(27)28/h6-7,10H,8-9,11H2,1-5H3,(H,27,28)/f/h24H
InChI_3D	1S/C23H25NO9/c1-24(2)9-8-12-10-15-21(33-11-32-15)22(31-5)16(12)19(26)18(25)13-6-7-14(29-3)20(30-4)17(13)23(27)28/h6-7,10H,8-9,11H2,1-5H3,(H,27,28)/p+1
AuxInfo	1/1/N:17,18,19,20,21,1,2,22,23,3,16,7,4,10,8,6,5,13,14,11,9,12,15,24,25,26,27,30,31,32,33,28,29/E:(1,2)(27,28)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOO-OOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d4;;d3s6;s3;d8;s2;s5d10;d6s9;s4;s6s13;s5;;;;;;;s7;s22;s17s18s23;d13;d14;d15;s8s16;s9s16;s15;s10s19;s11s20;s12s21;s1;s2;s3;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;/rC:-2.3928,3.3681,0;-3.2582,3.8693,0;.868,-1.5037,0;-2.3885,2.3681,0;-3.2583,1.8642,0;;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;-4.128,3.3655,0;-4.1324,2.3603,0;.868,.5079,0;-.8704,1.4975,0;-.8675,.4975,0;-3.2539,.8642,0;3.2858,-.5036,0;-3.0972,-1.6441,0;-3.4613,-3.0107,0;-4.9917,4.8668,0;-5.8645,2.3578,0;1.734,2.0079,0;-.8653,-1.507,0;-1.7306,-2.0082,0;-2.596,-2.5094,0;-.0058,2,0;-1.732,-.005,0;-2.3856,.368,0;2.6938,-1.3184,0;2.6938,.311,0;-4.1177,.3604,0;-4.9932,3.8668,0;-4.9977,1.8591,0;.868,1.5079,0;-1.9602,3.6187,0;-3.2582,4.3693,0;.8677,-2.0037,0;3.6573,-.169,0;3.6574,-.8382,0;-3.5298,-1.8947,0;-2.6645,-1.3935,0;-3.3478,-1.2115,0;-3.7119,-2.578,0;-3.2107,-3.4433,0;-3.894,-3.2613,0;-4.4917,4.866,0;-5.4917,4.8675,0;-4.991,5.3668,0;-6.1138,1.9244,0;-5.6151,2.7912,0;-6.2978,2.6072,0;1.984,1.5749,0;1.484,2.4409,0;2.167,2.2579,0;-1.1159,-1.0744,0;-.6147,-1.9397,0;-1.9813,-1.5756,0;-1.48,-2.4409,0;-2.3454,-2.9421,0;
Duplicates	ChEBI191767_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191767_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191767_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191767_p7.sdf