CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3303_p0 (1162)

Formula C₄₆H₄₆N₂O₂₃

MW 994.87

InChIKey BQRGNLJZBFXNCZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 117

Number_Heavy_Atoms 71

Number_Rings 5

Number_Bonds 121

Rotat_Bonds 32

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 25

HB_Donor 0

HB_Acceptor 11

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 13

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 25

Lipinski_Violations 2

XLogP3 0

XLogP 2.76

logP 1.9644

PSA 305.01

MR 229.84

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -857.49174

PM7_Total_Energy_ev -13434.75664

PM7_Electronic_Energy_ev -178383.30825

PM7_Dipole_Debye 4.16189

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.252

PM7_LUMO_Energy_ev -0.726

PM7_COSMO_Area_square_ang 790.61

PM7_COSMO_Volue_cubic_ang 1132.4

PM7_Electron_Affinity_ev 0.726

PM7_Ionization_Energy_ev 9.252

PM7_Energy_Gap_ev 8.526

PM7_Global_Hardness_ev 4.263

PM7_Global_Softness_ev 0.23457658925639222

PM7_Chemical_Potential_ev -4.989

PM7_Electronigativity_ev 4.989

PM7_Back_Donation_Energy_ev -1.06575

PM7_Electrophilicity_ev 2.919319845179451

OPENEYE_Name acetoxymethyl 2-[[2-(acetoxymethoxy)-2-oxo-ethyl]-[[3',6'-diacetoxy-7'-[[bis[2-(acetoxymethoxy)-2-oxo-ethyl]amino]methyl]-3-oxo-spiro[isobenzofuran-1,9'-xanthene]-2'-yl]methyl]amino]acetate

SMILES c1ccc2c(c1)C(=O)OC23c4cc(c(cc4Oc5c3cc(c(c5)OC(=O)C)CN(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C)OC(=O)C)CN(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C

Canonical_SMILES O=C(CN(Cc1cc2c(cc1OC(=O)C)Oc1c(C32OC(=O)c2c3cccc2)cc(c(c1)OC(=O)C)CN(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C)OCOC(=O)C

InChI 1/C46H46N2O23/c1-25(49)60-21-64-41(55)17-47(18-42(56)65-22-61-26(2)50)15-31-11-35-39(13-37(31)68-29(5)53)70-40-14-38(69-30(6)54)32(12-36(40)46(35)34-10-8-7-9-33(34)45(59)71-46)16-48(19-43(57)66-23-62-27(3)51)20-44(58)67-24-63-28(4)52/h7-14H,15-24H2,1-6H3

InChI_3D 1S/C46H46N2O23/c1-25(49)60-21-64-41(55)17-47(18-42(56)65-22-61-26(2)50)15-31-11-35-39(13-37(31)68-29(5)53)70-40-14-38(69-30(6)54)32(12-36(40)46(35)34-10-8-7-9-33(34)45(59)71-46)16-48(19-43(57)66-23-62-27(3)51)20-44(58)67-24-63-28(4)52/h7-14H,15-24H2,1-6H3

AuxInfo 1/0/N:33,34,35,36,31,32,1,2,3,4,5,6,7,8,37,38,39,40,41,42,43,44,45,46,22,23,24,25,20,21,13,14,9,10,11,12,17,18,15,16,26,27,28,29,19,30,47,48,52,53,54,55,50,51,56,57,58,59,49,64,65,66,67,68,69,70,71,62,63,60,61/E:(1,2,3,4)(5,6)(11,12)(13,14)(15,16)(17,18,19,20)(21,22,23,24)(25,26,27,28)(29,30)(31,32)(35,36)(37,38)(39,40)(41,42,43,44)(47,48)(49,50,51,52)(53,54)(55,56,57,58)(60,61,62,63)(64,65,66,67)(68,69)/rA:117nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;d3;d4s9;d5;d6;s5;s6;d7s11;d8s12;s7d13;s8d14;s9;;;;;;;;;;;s10s11s12;s20;s21;s22;s23;s24;s25;s13;s14;s26;s27;s28;s29;;;;;s37s39s40;s38s41s42;d19;d20;d21;d22;d23;d24;d25;d26;d27;d28;d29;s15s16;s19s30;s17s20;s18s21;s22s43;s23s44;s24s45;s25s46;s26s43;s27s44;s28s45;s29s46;s1;s2;s3;s4;s5;s6;s7;s8;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;-.0251,-2.1151,0;3.3633,-2.8353,0;-.4409,-4.0714,0;2.9475,-4.7916,0;1.5,-.866,0;1,-1.7321,0;.7181,-2.7842,0;2.4123,-3.1443,0;-.9761,-2.4241,0;4.1065,-3.5044,0;.5102,-3.7624,0;2.2044,-4.1225,0;-1.184,-3.4022,0;3.8986,-4.4826,0;2.4781,-1.0739,0;-2.343,-4.6894,0;4.9912,-6.6317,0;-.286,3.9466,0;-8.3103,-.4818,0;8.5653,-7.5192,0;8.7424,1.6442,0;-2.6039,1.3723,0;-4.9219,-1.202,0;7.4949,-4.2247,0;6.4244,-.9301,0;1.6691,-2.4752,0;-3.2941,-4.9984,0;4.0401,-6.9407,0;-.0781,4.9248,0;-9.2613,-.7908,0;9.3085,-8.1884,0;8.9503,2.6224,0;-2.2766,-1.2531,0;5.0575,-3.1954,0;-2.8119,.3942,0;-3.9708,-.893,0;6.7517,-3.5555,0;6.2165,-1.9083,0;-1.445,2.6595,0;-6.6161,-.8419,0;8.0301,-5.8719,0;7.5834,.3571,0;-3.0198,-.584,0;6.0086,-2.8864,0;3.2213,-.4048,0;-1.5999,-5.3585,0;5.7343,-7.3008,0;.4571,3.2775,0;-8.1024,.4964,0;7.6143,-7.8282,0;9.4855,.9751,0;-3.3471,2.0414,0;-5.1298,-2.1802,0;8.4459,-3.9157,0;5.6813,-.261,0;1.2533,-4.4315,0;2.5827,-2.0685,0;-2.1351,-3.7113,0;5.1991,-5.6536,0;-1.2371,3.6376,0;-7.5671,-1.1509,0;8.7733,-6.5411,0;7.7913,1.3352,0;-1.6529,1.6813,0;-5.665,-.5329,0;7.287,-5.2028,0;7.3755,-.6211,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;.0789,-1.626,0;3.4673,-2.3462,0;-.5449,-4.5604,0;2.8436,-5.2807,0;-3.1396,-5.474,0;-3.4486,-4.5229,0;-3.7696,-5.1529,0;4.1946,-7.4163,0;3.8856,-6.4652,0;3.5646,-7.0952,0;-.5672,5.0287,0;.411,4.8208,0;.0259,5.4139,0;-9.4159,-.3153,0;-9.1068,-1.2663,0;-9.7369,-.9453,0;9.6431,-7.8168,0;8.9739,-8.5599,0;9.6801,-8.5229,0;9.4393,2.5184,0;8.4612,2.7263,0;9.0542,3.1114,0;-1.9421,-.8815,0;-2.6112,-1.6247,0;5.212,-3.671,0;4.903,-2.7199,0;-3.3009,.4981,0;-2.3228,.2902,0;-3.8163,-1.3685,0;-4.1253,-.4175,0;7.0863,-3.184,0;6.4172,-3.9271,0;5.7274,-1.8043,0;6.7056,-2.0122,0;-1.9341,2.7634,0;-.9559,2.5555,0;-6.4616,-1.3174,0;-6.7706,-.3664,0;8.3647,-5.5004,0;7.6955,-6.2435,0;7.0943,.461,0;8.0725,.2531,0;

Duplicates ChEBI3303_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3303_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3303_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3303_p0.sdf

Formula	C₄₆H₄₆N₂O₂₃
MW	994.87
InChIKey	BQRGNLJZBFXNCZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	117
Number_Heavy_Atoms	71
Number_Rings	5
Number_Bonds	121
Rotat_Bonds	32
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	25
HB_Donor	0
HB_Acceptor	11
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	13
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	25
Lipinski_Violations	2
XLogP3	0
XLogP	2.76
logP	1.9644
PSA	305.01
MR	229.84
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-857.49174
PM7_Total_Energy_ev	-13434.75664
PM7_Electronic_Energy_ev	-178383.30825
PM7_Dipole_Debye	4.16189
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.252
PM7_LUMO_Energy_ev	-0.726
PM7_COSMO_Area_square_ang	790.61
PM7_COSMO_Volue_cubic_ang	1132.4
PM7_Electron_Affinity_ev	0.726
PM7_Ionization_Energy_ev	9.252
PM7_Energy_Gap_ev	8.526
PM7_Global_Hardness_ev	4.263
PM7_Global_Softness_ev	0.23457658925639222
PM7_Chemical_Potential_ev	-4.989
PM7_Electronigativity_ev	4.989
PM7_Back_Donation_Energy_ev	-1.06575
PM7_Electrophilicity_ev	2.919319845179451
OPENEYE_Name	acetoxymethyl 2-[[2-(acetoxymethoxy)-2-oxo-ethyl]-[[3',6'-diacetoxy-7'-[[bis[2-(acetoxymethoxy)-2-oxo-ethyl]amino]methyl]-3-oxo-spiro[isobenzofuran-1,9'-xanthene]-2'-yl]methyl]amino]acetate
SMILES	c1ccc2c(c1)C(=O)OC23c4cc(c(cc4Oc5c3cc(c(c5)OC(=O)C)CN(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C)OC(=O)C)CN(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C
Canonical_SMILES	O=C(CN(Cc1cc2c(cc1OC(=O)C)Oc1c(C32OC(=O)c2c3cccc2)cc(c(c1)OC(=O)C)CN(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C)OCOC(=O)C
InChI	1/C46H46N2O23/c1-25(49)60-21-64-41(55)17-47(18-42(56)65-22-61-26(2)50)15-31-11-35-39(13-37(31)68-29(5)53)70-40-14-38(69-30(6)54)32(12-36(40)46(35)34-10-8-7-9-33(34)45(59)71-46)16-48(19-43(57)66-23-62-27(3)51)20-44(58)67-24-63-28(4)52/h7-14H,15-24H2,1-6H3
InChI_3D	1S/C46H46N2O23/c1-25(49)60-21-64-41(55)17-47(18-42(56)65-22-61-26(2)50)15-31-11-35-39(13-37(31)68-29(5)53)70-40-14-38(69-30(6)54)32(12-36(40)46(35)34-10-8-7-9-33(34)45(59)71-46)16-48(19-43(57)66-23-62-27(3)51)20-44(58)67-24-63-28(4)52/h7-14H,15-24H2,1-6H3
AuxInfo	1/0/N:33,34,35,36,31,32,1,2,3,4,5,6,7,8,37,38,39,40,41,42,43,44,45,46,22,23,24,25,20,21,13,14,9,10,11,12,17,18,15,16,26,27,28,29,19,30,47,48,52,53,54,55,50,51,56,57,58,59,49,64,65,66,67,68,69,70,71,62,63,60,61/E:(1,2,3,4)(5,6)(11,12)(13,14)(15,16)(17,18,19,20)(21,22,23,24)(25,26,27,28)(29,30)(31,32)(35,36)(37,38)(39,40)(41,42,43,44)(47,48)(49,50,51,52)(53,54)(55,56,57,58)(60,61,62,63)(64,65,66,67)(68,69)/rA:117nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;d3;d4s9;d5;d6;s5;s6;d7s11;d8s12;s7d13;s8d14;s9;;;;;;;;;;;s10s11s12;s20;s21;s22;s23;s24;s25;s13;s14;s26;s27;s28;s29;;;;;s37s39s40;s38s41s42;d19;d20;d21;d22;d23;d24;d25;d26;d27;d28;d29;s15s16;s19s30;s17s20;s18s21;s22s43;s23s44;s24s45;s25s46;s26s43;s27s44;s28s45;s29s46;s1;s2;s3;s4;s5;s6;s7;s8;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;-.0251,-2.1151,0;3.3633,-2.8353,0;-.4409,-4.0714,0;2.9475,-4.7916,0;1.5,-.866,0;1,-1.7321,0;.7181,-2.7842,0;2.4123,-3.1443,0;-.9761,-2.4241,0;4.1065,-3.5044,0;.5102,-3.7624,0;2.2044,-4.1225,0;-1.184,-3.4022,0;3.8986,-4.4826,0;2.4781,-1.0739,0;-2.343,-4.6894,0;4.9912,-6.6317,0;-.286,3.9466,0;-8.3103,-.4818,0;8.5653,-7.5192,0;8.7424,1.6442,0;-2.6039,1.3723,0;-4.9219,-1.202,0;7.4949,-4.2247,0;6.4244,-.9301,0;1.6691,-2.4752,0;-3.2941,-4.9984,0;4.0401,-6.9407,0;-.0781,4.9248,0;-9.2613,-.7908,0;9.3085,-8.1884,0;8.9503,2.6224,0;-2.2766,-1.2531,0;5.0575,-3.1954,0;-2.8119,.3942,0;-3.9708,-.893,0;6.7517,-3.5555,0;6.2165,-1.9083,0;-1.445,2.6595,0;-6.6161,-.8419,0;8.0301,-5.8719,0;7.5834,.3571,0;-3.0198,-.584,0;6.0086,-2.8864,0;3.2213,-.4048,0;-1.5999,-5.3585,0;5.7343,-7.3008,0;.4571,3.2775,0;-8.1024,.4964,0;7.6143,-7.8282,0;9.4855,.9751,0;-3.3471,2.0414,0;-5.1298,-2.1802,0;8.4459,-3.9157,0;5.6813,-.261,0;1.2533,-4.4315,0;2.5827,-2.0685,0;-2.1351,-3.7113,0;5.1991,-5.6536,0;-1.2371,3.6376,0;-7.5671,-1.1509,0;8.7733,-6.5411,0;7.7913,1.3352,0;-1.6529,1.6813,0;-5.665,-.5329,0;7.287,-5.2028,0;7.3755,-.6211,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;.0789,-1.626,0;3.4673,-2.3462,0;-.5449,-4.5604,0;2.8436,-5.2807,0;-3.1396,-5.474,0;-3.4486,-4.5229,0;-3.7696,-5.1529,0;4.1946,-7.4163,0;3.8856,-6.4652,0;3.5646,-7.0952,0;-.5672,5.0287,0;.411,4.8208,0;.0259,5.4139,0;-9.4159,-.3153,0;-9.1068,-1.2663,0;-9.7369,-.9453,0;9.6431,-7.8168,0;8.9739,-8.5599,0;9.6801,-8.5229,0;9.4393,2.5184,0;8.4612,2.7263,0;9.0542,3.1114,0;-1.9421,-.8815,0;-2.6112,-1.6247,0;5.212,-3.671,0;4.903,-2.7199,0;-3.3009,.4981,0;-2.3228,.2902,0;-3.8163,-1.3685,0;-4.1253,-.4175,0;7.0863,-3.184,0;6.4172,-3.9271,0;5.7274,-1.8043,0;6.7056,-2.0122,0;-1.9341,2.7634,0;-.9559,2.5555,0;-6.4616,-1.3174,0;-6.7706,-.3664,0;8.3647,-5.5004,0;7.6955,-6.2435,0;7.0943,.461,0;8.0725,.2531,0;
Duplicates	ChEBI3303_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3303_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3303_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3303_p0.sdf