CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191767_p0 (105519)

Formula C₂₃H₂₅NO₉

MW 459.45

InChIKey HXFMRYFLZVSZMP-LELJVTLKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 1

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 1.95

logP 2.309

PSA 120.83

MR 116.326

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -263.71232

PM7_Total_Energy_ev -6003.42729

PM7_Electronic_Energy_ev -54017.02932

PM7_Dipole_Debye 2.88522

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.851

PM7_LUMO_Energy_ev -0.94

PM7_COSMO_Area_square_ang 425.76

PM7_COSMO_Volue_cubic_ang 526.03

PM7_Electron_Affinity_ev 0.94

PM7_Ionization_Energy_ev 8.851

PM7_Energy_Gap_ev 7.911

PM7_Global_Hardness_ev 3.9555

PM7_Global_Softness_ev 0.2528125395019593

PM7_Chemical_Potential_ev -4.8955

PM7_Electronigativity_ev 4.8955

PM7_Back_Donation_Energy_ev -0.988875

PM7_Electrophilicity_ev 3.0294425799519655

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

SMILES c1cc(c(c(c1C(=O)C(=O)c2c(cc3c(c2OC)OCO3)CCN(C)C)C(=O)O)OC)OC

Canonical_SMILES COc1c(OC)ccc(c1C(=O)O)C(=O)C(=O)c1c(CCN(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/h27H

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)

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:17,18,19,20,21,1,2,22,23,3,16,7,4,10,8,6,5,13,14,11,9,12,15,24,25,26,30,27,31,32,33,28,29/E:(1,2)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/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;1.1371,-3.2363,0;-.3617,-4.1044,0;-4.9917,4.8668,0;-5.8645,2.3578,0;1.734,2.0079,0;-.8653,-1.507,0;-.3641,-2.3723,0;.1371,-3.2377,0;-.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;1.1364,-2.7363,0;1.1378,-3.7363,0;1.6371,-3.2356,0;.0717,-4.3538,0;-.795,-3.855,0;-.6111,-4.5377,0;-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;-1.298,-1.7576,0;.0686,-2.1217,0;-.7968,-2.6229,0;-4.1155,-.1396,0;

Duplicates ChEBI191767_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191767_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191767_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191767_p0.sdf

Formula	C₂₃H₂₅NO₉
MW	459.45
InChIKey	HXFMRYFLZVSZMP-LELJVTLKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	1
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	1.95
logP	2.309
PSA	120.83
MR	116.326
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-263.71232
PM7_Total_Energy_ev	-6003.42729
PM7_Electronic_Energy_ev	-54017.02932
PM7_Dipole_Debye	2.88522
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.851
PM7_LUMO_Energy_ev	-0.94
PM7_COSMO_Area_square_ang	425.76
PM7_COSMO_Volue_cubic_ang	526.03
PM7_Electron_Affinity_ev	0.94
PM7_Ionization_Energy_ev	8.851
PM7_Energy_Gap_ev	7.911
PM7_Global_Hardness_ev	3.9555
PM7_Global_Softness_ev	0.2528125395019593
PM7_Chemical_Potential_ev	-4.8955
PM7_Electronigativity_ev	4.8955
PM7_Back_Donation_Energy_ev	-0.988875
PM7_Electrophilicity_ev	3.0294425799519655
OPENEYE_Name	6-[2-[6-[2-(dimethylamino)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]-2-oxo-acetyl]-2,3-dimethoxy-benzoic acid
SMILES	c1cc(c(c(c1C(=O)C(=O)c2c(cc3c(c2OC)OCO3)CCN(C)C)C(=O)O)OC)OC
Canonical_SMILES	COc1c(OC)ccc(c1C(=O)O)C(=O)C(=O)c1c(CCN(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/h27H
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)
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:17,18,19,20,21,1,2,22,23,3,16,7,4,10,8,6,5,13,14,11,9,12,15,24,25,26,30,27,31,32,33,28,29/E:(1,2)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/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;1.1371,-3.2363,0;-.3617,-4.1044,0;-4.9917,4.8668,0;-5.8645,2.3578,0;1.734,2.0079,0;-.8653,-1.507,0;-.3641,-2.3723,0;.1371,-3.2377,0;-.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;1.1364,-2.7363,0;1.1378,-3.7363,0;1.6371,-3.2356,0;.0717,-4.3538,0;-.795,-3.855,0;-.6111,-4.5377,0;-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;-1.298,-1.7576,0;.0686,-2.1217,0;-.7968,-2.6229,0;-4.1155,-.1396,0;
Duplicates	ChEBI191767_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191767_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191767_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191767_p0.sdf