CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186442_p0_t1 (100971)

Formula C₂₃H₂₇N₂O₆

MW 427.48

InChIKey ZJEHXADDXGVOCX-XKZVXMPMNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.24

logP 0.7493

PSA 80.02

MR 120.066

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.99307

PM7_Total_Energy_ev -5324.12751

PM7_Electronic_Energy_ev -47717.2544

PM7_Dipole_Debye 11.73597

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.281

PM7_LUMO_Energy_ev -3.962

PM7_COSMO_Area_square_ang 414.61

PM7_COSMO_Volue_cubic_ang 505.57

PM7_Electron_Affinity_ev 3.962

PM7_Ionization_Energy_ev 11.281

PM7_Energy_Gap_ev 7.319

PM7_Global_Hardness_ev 3.6595

PM7_Global_Softness_ev 0.27326137450471377

PM7_Chemical_Potential_ev -7.6215

PM7_Electronigativity_ev 7.6215

PM7_Back_Donation_Energy_ev -0.914875

PM7_Electrophilicity_ev 7.936502561825386

OPENEYE_Name 2-[6-[(4,5-dimethoxy-3-oxo-isoindol-1-yl)methyl]-7-methoxy-1,3-benzodioxol-5-yl]ethyl-dimethyl-ammonium

SMILES c1cc(c(c2c1C(=NC2=O)Cc3c(cc4c(c3OC)OCO4)CC[NH+](C)C)OC)OC

Canonical_SMILES COc1c(CC2=NC(=O)c3c2ccc(c3OC)OC)c(CC[NH+](C)C)cc2c1OCO2

InChI 1/C23H26N2O6/c1-25(2)9-8-13-10-18-22(31-12-30-18)20(28-4)15(13)11-16-14-6-7-17(27-3)21(29-5)19(14)23(26)24-16/h6-7,10H,8-9,11-12H2,1-5H3/p+1/fC23H27N2O6/h25H/q+1

InChI_3D 1S/C23H26N2O6/c1-25(2)9-8-13-10-18-22(31-12-30-18)20(28-4)15(13)11-16-14-6-7-17(27-3)21(29-5)19(14)23(26)24-16/h6-7,10H,8-9,11-12H2,1-5H3/p+1

AuxInfo 1/1/N:16,17,18,20,19,1,2,22,23,3,21,15,6,4,7,13,10,8,5,12,11,9,14,24,25,26,29,31,30,27,28/E:(1,2)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d4;d3;s6;s3;d8;s2;s5d10;d7s9;s4;s5;;;;;;;s7s13;s6;s22;d13s14;s16s17s23;d14;s8s15;s9s15;s10s18;s11s19;s12s20;s1;s2;s3;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s25;/rC:.868,.5079,0;;4.6105,3.3786,0;1.736,0,0;1.736,-1.0071,0;4.2954,2.4236,0;3.3119,2.2131,0;3.9322,4.1211,0;2.9474,3.9104,0;0,-1.0058,0;.868,-1.5037,0;2.6434,2.9577,0;2.6938,.311,0;2.6938,-1.3184,0;3.1154,5.5312,0;7.0436,.859,0;6.9674,-.5532,0;-.8639,-2.507,0;1.7328,-3.7542,0;.9951,3.4897,0;3.0029,1.262,0;4.9634,1.6794,0;5.6314,.9352,0;3.2858,-.5036,0;6.2994,.191,0;3.0028,-2.2695,0;4.0359,5.1228,0;2.4425,4.7818,0;-.8653,-1.507,0;.867,-3.2537,0;1.6657,2.7479,0;.868,1.0079,0;-.4337,.2487,0;5.0994,3.4832,0;3.3649,5.9646,0;2.7105,5.8246,0;7.3776,.4869,0;6.7096,1.2311,0;7.4156,1.193,0;7.3395,-.2192,0;6.5953,-.8871,0;7.3014,-.9252,0;-.3639,-2.5063,0;-1.3639,-2.5077,0;-.8632,-3.007,0;1.983,-3.3213,0;1.4825,-4.1871,0;2.1656,-4.0044,0;.6242,3.1545,0;1.366,3.825,0;.6598,3.8607,0;2.5273,1.4166,0;3.4784,1.1075,0;5.3355,2.0134,0;4.5913,1.3454,0;6.0035,1.2692,0;5.2593,.6012,0;5.9273,-.143,0;

Duplicates ChEBI186442_p0_t1;ChEBI186442_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186442_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186442_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186442_p0_t1.sdf

Formula	C₂₃H₂₇N₂O₆
MW	427.48
InChIKey	ZJEHXADDXGVOCX-XKZVXMPMNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.24
logP	0.7493
PSA	80.02
MR	120.066
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.99307
PM7_Total_Energy_ev	-5324.12751
PM7_Electronic_Energy_ev	-47717.2544
PM7_Dipole_Debye	11.73597
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.281
PM7_LUMO_Energy_ev	-3.962
PM7_COSMO_Area_square_ang	414.61
PM7_COSMO_Volue_cubic_ang	505.57
PM7_Electron_Affinity_ev	3.962
PM7_Ionization_Energy_ev	11.281
PM7_Energy_Gap_ev	7.319
PM7_Global_Hardness_ev	3.6595
PM7_Global_Softness_ev	0.27326137450471377
PM7_Chemical_Potential_ev	-7.6215
PM7_Electronigativity_ev	7.6215
PM7_Back_Donation_Energy_ev	-0.914875
PM7_Electrophilicity_ev	7.936502561825386
OPENEYE_Name	2-[6-[(4,5-dimethoxy-3-oxo-isoindol-1-yl)methyl]-7-methoxy-1,3-benzodioxol-5-yl]ethyl-dimethyl-ammonium
SMILES	c1cc(c(c2c1C(=NC2=O)Cc3c(cc4c(c3OC)OCO4)CC[NH+](C)C)OC)OC
Canonical_SMILES	COc1c(CC2=NC(=O)c3c2ccc(c3OC)OC)c(CC[NH+](C)C)cc2c1OCO2
InChI	1/C23H26N2O6/c1-25(2)9-8-13-10-18-22(31-12-30-18)20(28-4)15(13)11-16-14-6-7-17(27-3)21(29-5)19(14)23(26)24-16/h6-7,10H,8-9,11-12H2,1-5H3/p+1/fC23H27N2O6/h25H/q+1
InChI_3D	1S/C23H26N2O6/c1-25(2)9-8-13-10-18-22(31-12-30-18)20(28-4)15(13)11-16-14-6-7-17(27-3)21(29-5)19(14)23(26)24-16/h6-7,10H,8-9,11-12H2,1-5H3/p+1
AuxInfo	1/1/N:16,17,18,20,19,1,2,22,23,3,21,15,6,4,7,13,10,8,5,12,11,9,14,24,25,26,29,31,30,27,28/E:(1,2)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d4;d3;s6;s3;d8;s2;s5d10;d7s9;s4;s5;;;;;;;s7s13;s6;s22;d13s14;s16s17s23;d14;s8s15;s9s15;s10s18;s11s19;s12s20;s1;s2;s3;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s25;/rC:.868,.5079,0;;4.6105,3.3786,0;1.736,0,0;1.736,-1.0071,0;4.2954,2.4236,0;3.3119,2.2131,0;3.9322,4.1211,0;2.9474,3.9104,0;0,-1.0058,0;.868,-1.5037,0;2.6434,2.9577,0;2.6938,.311,0;2.6938,-1.3184,0;3.1154,5.5312,0;7.0436,.859,0;6.9674,-.5532,0;-.8639,-2.507,0;1.7328,-3.7542,0;.9951,3.4897,0;3.0029,1.262,0;4.9634,1.6794,0;5.6314,.9352,0;3.2858,-.5036,0;6.2994,.191,0;3.0028,-2.2695,0;4.0359,5.1228,0;2.4425,4.7818,0;-.8653,-1.507,0;.867,-3.2537,0;1.6657,2.7479,0;.868,1.0079,0;-.4337,.2487,0;5.0994,3.4832,0;3.3649,5.9646,0;2.7105,5.8246,0;7.3776,.4869,0;6.7096,1.2311,0;7.4156,1.193,0;7.3395,-.2192,0;6.5953,-.8871,0;7.3014,-.9252,0;-.3639,-2.5063,0;-1.3639,-2.5077,0;-.8632,-3.007,0;1.983,-3.3213,0;1.4825,-4.1871,0;2.1656,-4.0044,0;.6242,3.1545,0;1.366,3.825,0;.6598,3.8607,0;2.5273,1.4166,0;3.4784,1.1075,0;5.3355,2.0134,0;4.5913,1.3454,0;6.0035,1.2692,0;5.2593,.6012,0;5.9273,-.143,0;
Duplicates	ChEBI186442_p0_t1;ChEBI186442_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186442_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186442_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186442_p0_t1.sdf