CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31438_p7 (9428)

Formula C₃₃H₃₈N₂O₁₂

MW 654.67

InChIKey NGJJDHCBOKNREV-IIWAJCEGNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 85

Number_Heavy_Atoms 47

Number_Rings 4

Number_Bonds 88

Rotat_Bonds 19

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 14

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 2.14

logP 1.6451

PSA 213.06

MR 170.875

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.96287

PM7_Total_Energy_ev -8466.26001

PM7_Electronic_Energy_ev -88837.07541

PM7_Dipole_Debye 24.36335

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.199

PM7_LUMO_Energy_ev -5.923

PM7_COSMO_Area_square_ang 610.04

PM7_COSMO_Volue_cubic_ang 743.91

PM7_Electron_Affinity_ev 5.923

PM7_Ionization_Energy_ev 13.199

PM7_Energy_Gap_ev 7.276

PM7_Global_Hardness_ev 3.638

PM7_Global_Softness_ev 0.2748763056624519

PM7_Chemical_Potential_ev -9.561

PM7_Electronigativity_ev 9.561

PM7_Back_Donation_Energy_ev -0.9095

PM7_Electrophilicity_ev 12.563595519516218

OPENEYE_Name [(1~{S})-5-azaniumyl-1-[2-(2-ethoxycarbonyl-4-oxo-chromen-5-yl)oxy-1-[(2-ethoxycarbonyl-4-oxo-chromen-5-yl)oxymethyl]ethoxy]carbonyl-pentyl]ammonium

SMILES c1cc2c(c(c1)OCC(COc3cccc4c3c(=O)cc(o4)C(=O)OCC)OC(=O)C(CCCC[NH3+])[NH3+])c(=O)cc(o2)C(=O)OCC

Canonical_SMILES CCOC(=O)c1cc(=O)c2c(o1)cccc2OCC(OC(=O)[C@H](CCCC[NH3+])[NH3+])COc1cccc2c1c(=O)cc(o2)C(=O)OCC

InChI 1/C33H36N2O12/c1-3-41-32(39)27-15-21(36)29-23(10-7-12-25(29)46-27)43-17-19(45-31(38)20(35)9-5-6-14-34)18-44-24-11-8-13-26-30(24)22(37)16-28(47-26)33(40)42-4-2/h7-8,10-13,15-16,19-20H,3-6,9,14,17-18,34-35H2,1-2H3/p+2/fC33H38N2O12/h34-35H/q+2

InChI_3D 1S/C33H36N2O12/c1-3-41-32(39)27-15-21(36)29-23(10-7-12-25(29)46-27)43-17-19(45-31(38)20(35)9-5-6-14-34)18-44-24-11-8-13-26-30(24)22(37)16-28(47-26)33(40)42-4-2/h7-8,10-13,15-16,19-20H,3-6,9,14,17-18,34-35H2,1-2H3/p+2/t20-/m0/s1

AuxInfo 1/1/N:22,23,28,29,24,25,1,2,26,5,6,3,4,27,13,14,30,31,33,32,15,16,11,12,9,10,17,18,7,8,21,19,20,34,35,36,37,40,38,39,45,46,43,44,47,41,42/E:(1,2)(3,4)(7,8)(10,11)(12,13)(15,16)(17,18)(21,22)(23,24)(25,26)(27,28)(29,30)(32,33)(36,37)(39,40)(41,42)(43,44)(46,47)/F:m/E:m/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+OOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3d7;s4d8;d5s7;d6s8;;;s7s13;s8s14;d13;d14;s17;s18;;;;;s24;s24;s25;s22;s23;;;s21s26;s30s31;s27;s32;d15;d16;d19;d20;d21;s9s17;s10s18;s11s30;s12s31;s19s28;s20s29;s21s33;s1;s2;s3;s4;s5;s6;s13;s14;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s34;s35;s35;s34;s35;/rC:0,1.0057,0;-4.3299,-1.4912,0;.868,1.5138,0;-5.2045,-1.9879,0;;-3.4595,-1.9949,0;1.736,-.0012,0;-4.328,-3.4981,0;1.7374,1.0057,0;-5.2002,-2.9949,0;.868,-.4978,0;-3.4634,-2.9955,0;3.4761,-.0036,0;-5.1976,-5.0053,0;2.6026,-.5032,0;-4.3276,-4.4996,0;3.4774,1.0034,0;-6.0698,-4.502,0;4.3446,1.5014,0;-6.9352,-5.0032,0;.6345,-3.3637,0;6.0813,3.4973,0;-9.5326,-5.5065,0;-.5986,-5.2291,0;-1.4649,-5.7286,0;.2677,-4.7295,0;-2.3311,-6.2282,0;5.2141,2.9993,0;-8.6672,-5.0054,0;.0012,-1.9973,0;-1.7314,-2.9964,0;1.134,-4.23,0;-.8651,-2.4969,0;-3.1974,-6.7277,0;2.0003,-3.7304,0;2.5998,-1.5032,0;-3.4607,-4.9981,0;5.2094,.9994,0;-6.9339,-6.0032,0;1.1349,-2.4979,0;2.6052,1.5109,0;-6.0721,-3.4929,0;.8675,-1.4978,0;-2.5977,-3.496,0;4.3469,2.5014,0;-7.8018,-4.5043,0;-.3655,-3.3632,0;-.4338,1.2544,0;-4.3279,-.9912,0;.8678,2.0138,0;-5.6371,-1.7373,0;-.4327,-.2506,0;-3.0259,-1.746,0;3.9084,-.2548,0;-5.1967,-5.5053,0;6.3303,3.0637,0;5.8323,3.9309,0;6.5149,3.7463,0;-9.282,-5.9392,0;-9.7831,-5.0738,0;-9.9653,-5.7571,0;-.3488,-5.6622,0;-.8483,-4.7959,0;-1.2151,-6.1618,0;-1.7146,-5.2955,0;.5175,-5.1627,0;.0179,-4.2964,0;-2.0814,-6.6613,0;-2.5809,-5.795,0;5.4631,2.5658,0;4.9651,3.4329,0;-8.9178,-4.5727,0;-8.4166,-5.4381,0;.251,-2.4305,0;-.2486,-1.5642,0;-1.4816,-3.4296,0;-1.9812,-2.5633,0;1.3838,-4.6631,0;-1.1149,-2.0638,0;-2.9476,-7.1609,0;-3.4472,-6.2946,0;1.7505,-3.2973,0;2.2501,-4.1636,0;-3.6306,-6.9775,0;2.4334,-3.4807,0;

Duplicates ChEBI31438_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31438_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31438_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31438_p7.sdf

Formula	C₃₃H₃₈N₂O₁₂
MW	654.67
InChIKey	NGJJDHCBOKNREV-IIWAJCEGNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	85
Number_Heavy_Atoms	47
Number_Rings	4
Number_Bonds	88
Rotat_Bonds	19
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	14
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	2.14
logP	1.6451
PSA	213.06
MR	170.875
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.96287
PM7_Total_Energy_ev	-8466.26001
PM7_Electronic_Energy_ev	-88837.07541
PM7_Dipole_Debye	24.36335
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.199
PM7_LUMO_Energy_ev	-5.923
PM7_COSMO_Area_square_ang	610.04
PM7_COSMO_Volue_cubic_ang	743.91
PM7_Electron_Affinity_ev	5.923
PM7_Ionization_Energy_ev	13.199
PM7_Energy_Gap_ev	7.276
PM7_Global_Hardness_ev	3.638
PM7_Global_Softness_ev	0.2748763056624519
PM7_Chemical_Potential_ev	-9.561
PM7_Electronigativity_ev	9.561
PM7_Back_Donation_Energy_ev	-0.9095
PM7_Electrophilicity_ev	12.563595519516218
OPENEYE_Name	[(1~{S})-5-azaniumyl-1-[2-(2-ethoxycarbonyl-4-oxo-chromen-5-yl)oxy-1-[(2-ethoxycarbonyl-4-oxo-chromen-5-yl)oxymethyl]ethoxy]carbonyl-pentyl]ammonium
SMILES	c1cc2c(c(c1)OCC(COc3cccc4c3c(=O)cc(o4)C(=O)OCC)OC(=O)C(CCCC[NH3+])[NH3+])c(=O)cc(o2)C(=O)OCC
Canonical_SMILES	CCOC(=O)c1cc(=O)c2c(o1)cccc2OCC(OC(=O)[C@H](CCCC[NH3+])[NH3+])COc1cccc2c1c(=O)cc(o2)C(=O)OCC
InChI	1/C33H36N2O12/c1-3-41-32(39)27-15-21(36)29-23(10-7-12-25(29)46-27)43-17-19(45-31(38)20(35)9-5-6-14-34)18-44-24-11-8-13-26-30(24)22(37)16-28(47-26)33(40)42-4-2/h7-8,10-13,15-16,19-20H,3-6,9,14,17-18,34-35H2,1-2H3/p+2/fC33H38N2O12/h34-35H/q+2
InChI_3D	1S/C33H36N2O12/c1-3-41-32(39)27-15-21(36)29-23(10-7-12-25(29)46-27)43-17-19(45-31(38)20(35)9-5-6-14-34)18-44-24-11-8-13-26-30(24)22(37)16-28(47-26)33(40)42-4-2/h7-8,10-13,15-16,19-20H,3-6,9,14,17-18,34-35H2,1-2H3/p+2/t20-/m0/s1
AuxInfo	1/1/N:22,23,28,29,24,25,1,2,26,5,6,3,4,27,13,14,30,31,33,32,15,16,11,12,9,10,17,18,7,8,21,19,20,34,35,36,37,40,38,39,45,46,43,44,47,41,42/E:(1,2)(3,4)(7,8)(10,11)(12,13)(15,16)(17,18)(21,22)(23,24)(25,26)(27,28)(29,30)(32,33)(36,37)(39,40)(41,42)(43,44)(46,47)/F:m/E:m/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+OOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3d7;s4d8;d5s7;d6s8;;;s7s13;s8s14;d13;d14;s17;s18;;;;;s24;s24;s25;s22;s23;;;s21s26;s30s31;s27;s32;d15;d16;d19;d20;d21;s9s17;s10s18;s11s30;s12s31;s19s28;s20s29;s21s33;s1;s2;s3;s4;s5;s6;s13;s14;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s34;s35;s35;s34;s35;/rC:0,1.0057,0;-4.3299,-1.4912,0;.868,1.5138,0;-5.2045,-1.9879,0;;-3.4595,-1.9949,0;1.736,-.0012,0;-4.328,-3.4981,0;1.7374,1.0057,0;-5.2002,-2.9949,0;.868,-.4978,0;-3.4634,-2.9955,0;3.4761,-.0036,0;-5.1976,-5.0053,0;2.6026,-.5032,0;-4.3276,-4.4996,0;3.4774,1.0034,0;-6.0698,-4.502,0;4.3446,1.5014,0;-6.9352,-5.0032,0;.6345,-3.3637,0;6.0813,3.4973,0;-9.5326,-5.5065,0;-.5986,-5.2291,0;-1.4649,-5.7286,0;.2677,-4.7295,0;-2.3311,-6.2282,0;5.2141,2.9993,0;-8.6672,-5.0054,0;.0012,-1.9973,0;-1.7314,-2.9964,0;1.134,-4.23,0;-.8651,-2.4969,0;-3.1974,-6.7277,0;2.0003,-3.7304,0;2.5998,-1.5032,0;-3.4607,-4.9981,0;5.2094,.9994,0;-6.9339,-6.0032,0;1.1349,-2.4979,0;2.6052,1.5109,0;-6.0721,-3.4929,0;.8675,-1.4978,0;-2.5977,-3.496,0;4.3469,2.5014,0;-7.8018,-4.5043,0;-.3655,-3.3632,0;-.4338,1.2544,0;-4.3279,-.9912,0;.8678,2.0138,0;-5.6371,-1.7373,0;-.4327,-.2506,0;-3.0259,-1.746,0;3.9084,-.2548,0;-5.1967,-5.5053,0;6.3303,3.0637,0;5.8323,3.9309,0;6.5149,3.7463,0;-9.282,-5.9392,0;-9.7831,-5.0738,0;-9.9653,-5.7571,0;-.3488,-5.6622,0;-.8483,-4.7959,0;-1.2151,-6.1618,0;-1.7146,-5.2955,0;.5175,-5.1627,0;.0179,-4.2964,0;-2.0814,-6.6613,0;-2.5809,-5.795,0;5.4631,2.5658,0;4.9651,3.4329,0;-8.9178,-4.5727,0;-8.4166,-5.4381,0;.251,-2.4305,0;-.2486,-1.5642,0;-1.4816,-3.4296,0;-1.9812,-2.5633,0;1.3838,-4.6631,0;-1.1149,-2.0638,0;-2.9476,-7.1609,0;-3.4472,-6.2946,0;1.7505,-3.2973,0;2.2501,-4.1636,0;-3.6306,-6.9775,0;2.4334,-3.4807,0;
Duplicates	ChEBI31438_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31438_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31438_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31438_p7.sdf