CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3530_p7_t0 (1347)

Formula C₄₀H₄₀N₂O₂₂

MW 900.76

InChIKey MPMOZJNSLITZSA-KJNFMZKCNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 108

Number_Heavy_Atoms 64

Number_Rings 6

Number_Bonds 113

Rotat_Bonds 26

Unbranched_Chain 2

Chiral_Centers 12

ONatoms 24

HB_Donor 12

HB_Acceptor 16

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 17

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 24

Lipinski_Violations 3

XLogP3 0

XLogP -7.76

logP -1.9668

PSA 392.23

MR 217.915

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -830.26022

PM7_Total_Energy_ev -12321.9487

PM7_Electronic_Energy_ev -140202.76994

PM7_Dipole_Debye 52.18908

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.32

PM7_LUMO_Energy_ev 1.423

PM7_COSMO_Area_square_ang 780.06

PM7_COSMO_Volue_cubic_ang 939.66

PM7_Electron_Affinity_ev -1.423

PM7_Ionization_Energy_ev 5.32

PM7_Energy_Gap_ev 6.743

PM7_Global_Hardness_ev 3.3715

PM7_Global_Softness_ev 0.29660388551090017

PM7_Chemical_Potential_ev -1.9485

PM7_Electronigativity_ev 1.9485

PM7_Back_Donation_Energy_ev -0.842875

PM7_Electrophilicity_ev 0.5630509046418508

OPENEYE_Name (2~{S},4~{E})-4-[(2~{E})-2-[(2~{S})-2-carboxylato-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3-[(2~{R},3~{R},4~{S},5~{S},6~{S})-6-carboxylato-4,5-dihydroxy-3-[(~{E})-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoyl]oxy-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-6-hydroxy-indolin-1-ium-1-ylidene]ethylidene]-2,3-dihydro-1~{H}-pyridin-1-ium-2,6-dicarboxylate

SMILES c1cc(c(cc1C=CC(=O)OC2C(C(C(OC2OC3C(C(C(OC3Oc4cc5c(cc4O)[N+](=CC=C6C=C([NH2+]C(C6)C(=O)[O-])C(=O)[O-])C(C5)C(=O)[O-])CO)O)O)C(=O)[O-])O)O)OC)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2cc3C[C@H](/[N](=CC=C4/C[C@H]([NH2+]C(=C4)C(=O)O)C(=O)O)/c3cc2O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1OC(=O)/C=C/c1ccc(c(c1)OC)O)O)O

InChI 1/C40H42N2O22/c1-59-24-10-15(2-4-22(24)44)3-5-27(46)62-33-31(50)30(49)32(38(57)58)63-40(33)64-34-29(48)28(47)26(14-43)61-39(34)60-25-12-17-11-21(37(55)56)42(20(17)13-23(25)45)7-6-16-8-18(35(51)52)41-19(9-16)36(53)54/h2-8,10,12-13,19,21,26,28-34,39-40,43,47-50H,9,11,14H2,1H3,(H6,44,45,46,51,52,53,54,55,56,57,58)/p-2/fC40H40N2O22/h44-45H,41H2/q-2

InChI_3D 1S/C40H43N2O22/c1-59-24-10-15(2-4-22(24)44)3-5-27(46)62-33-31(50)30(49)32(38(57)58)63-40(33)64-34-29(48)28(47)26(14-43)61-39(34)60-25-12-17-11-21(37(55)56)42(20(17)13-23(25)45)7-6-16-8-18(35(51)52)41-19(9-16)36(53)54/h2-8,10,12-13,19,21,26,28-34,39-41,43-45,47-50H,9,11,14H2,1H3,(H,51,52)(H,53,54)(H,55,56)(H,57,58)/p+1/b5-3+,16-6-,42-7-/t19-,21-,26+,28+,29-,30-,31-,32-,33+,34+,39+,40-/m0/s1

AuxInfo 1/6/N:39,1,16,2,18,17,19,13,26,3,25,4,5,40,6,15,7,14,28,8,27,9,12,10,11,36,21,33,32,30,31,29,34,35,20,23,22,24,38,37,41,42,60,51,52,45,59,58,56,57,44,53,47,54,43,46,48,55,62,61,50,63,49,64/E:(51,52)(53,54)(55,56)(57,58)/F:m/E:m/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+O-OOOOOOOOOO-O-O-OOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4;d5s7;s2;s3d9;s4;s5d11;;d13;s13;s6;w15;w16;s17;s14;s18;;;;s7;s15;s22s25;s23s26;s24;s29;s30;;s32;s31;s32;s33;s34;s35;;s36;s14s28;s8w19s27;s22;d20;d21;d22;d23;d24;s29s37;s36s38;s9;s12;s20;s23;s24;s30;s31;s32;s33;s40;s11s38;s10s39;s21s34;s35s37;s1;s2;s3;s4;s5;s13;s16;s17;s18;s19;s25;s25;s26;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s39;s39;s40;s40;s41;s51;s52;s56;s57;s58;s59;s60;s41;/rC:-4.6446,-1.4538,0;-5.5165,-.964,0;-3.7904,.0565,0;.868,-.4978,0;.868,1.5138,0;-3.7815,-.9486,0;1.736,-.0012,0;1.736,1.0058,0;-5.5253,.0412,0;-4.6624,.5565,0;;0,1.0058,0;2.2031,5.4167,0;2.5137,6.3727,0;2.8744,4.6755,0;-2.9118,-1.4422,0;2.5654,3.7244,0;-2.0495,-.9359,0;3.2346,2.9813,0;1.8424,7.1138,0;-1.1798,-1.4295,0;4.0289,1.1715,0;5.2466,7.2113,0;1.5726,-4.6102,0;2.6938,-.3125,0;3.8532,4.8805,0;3.2858,.5023,0;4.1638,5.8365,0;1.9031,-3.6664,0;2.5428,-2.891,0;2.1902,-1.9552,0;-1.8038,-4.3376,0;-2.79,-4.1721,0;1.2044,-1.7869,0;-1.1629,-3.5699,0;-3.1389,-3.2294,0;.5647,-2.5623,0;-1.5117,-2.6272,0;-5.5416,2.0488,0;-4.648,-4.1155,0;3.4956,6.5875,0;2.6938,1.3169,0;3.8209,2.1496,0;2.1486,8.0658,0;-1.1725,-2.4294,0;4.98,.8626,0;6.2363,7.0683,0;.59,-4.7959,0;.9108,-3.506,0;-2.5015,-2.4521,0;-6.3972,.531,0;-.8675,1.5032,0;.8649,6.903,0;4.8756,8.14,0;2.2248,-5.3683,0;4.0492,-2.0004,0;2.1828,-.9552,0;-.9356,-4.8337,0;-2.7772,-5.922,0;-5.5103,-4.6218,0;-1.5143,-.8772,0;-4.6712,1.5565,0;-.3175,-.9231,0;-.2991,-3.0661,0;-4.6402,-1.9538,0;-5.9469,-1.2184,0;-3.3589,.3091,0;.8677,-.9978,0;.868,2.0138,0;1.7142,5.312,0;-2.9082,-1.9422,0;2.0763,3.6204,0;-2.0532,-.4359,0;3.7236,3.0852,0;3.1268,-.5625,0;2.4904,-.7693,0;4.3483,4.8105,0;3.8697,4.3808,0;3.6574,.1677,0;4.6048,5.601,0;2.3387,-3.9119,0;2.8677,-3.271,0;2.6818,-1.8638,0;-1.9718,-4.8085,0;-3.2819,-4.262,0;1.3724,-1.3159,0;-.8402,-3.9518,0;-3.4638,-2.8493,0;.2409,-2.1813,0;-1.0196,-2.5387,0;-5.7878,1.6136,0;-5.2954,2.484,0;-5.9768,2.295,0;-4.3948,-4.5466,0;-4.9011,-3.6843,0;3.3074,7.0507,0;-6.8272,.2759,0;-.869,2.0032,0;4.4848,-2.246,0;1.748,-.7084,0;-.9334,-5.3337,0;-3.2084,-6.1752,0;-5.5066,-5.1218,0;3.9202,6.8516,0;

Duplicates ChEBI3530_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3530_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3530_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3530_p7_t0.sdf

Formula	C₄₀H₄₀N₂O₂₂
MW	900.76
InChIKey	MPMOZJNSLITZSA-KJNFMZKCNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	108
Number_Heavy_Atoms	64
Number_Rings	6
Number_Bonds	113
Rotat_Bonds	26
Unbranched_Chain	2
Chiral_Centers	12
ONatoms	24
HB_Donor	12
HB_Acceptor	16
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	17
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	24
Lipinski_Violations	3
XLogP3	0
XLogP	-7.76
logP	-1.9668
PSA	392.23
MR	217.915
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-830.26022
PM7_Total_Energy_ev	-12321.9487
PM7_Electronic_Energy_ev	-140202.76994
PM7_Dipole_Debye	52.18908
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.32
PM7_LUMO_Energy_ev	1.423
PM7_COSMO_Area_square_ang	780.06
PM7_COSMO_Volue_cubic_ang	939.66
PM7_Electron_Affinity_ev	-1.423
PM7_Ionization_Energy_ev	5.32
PM7_Energy_Gap_ev	6.743
PM7_Global_Hardness_ev	3.3715
PM7_Global_Softness_ev	0.29660388551090017
PM7_Chemical_Potential_ev	-1.9485
PM7_Electronigativity_ev	1.9485
PM7_Back_Donation_Energy_ev	-0.842875
PM7_Electrophilicity_ev	0.5630509046418508
OPENEYE_Name	(2~{S},4~{E})-4-[(2~{E})-2-[(2~{S})-2-carboxylato-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3-[(2~{R},3~{R},4~{S},5~{S},6~{S})-6-carboxylato-4,5-dihydroxy-3-[(~{E})-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoyl]oxy-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-6-hydroxy-indolin-1-ium-1-ylidene]ethylidene]-2,3-dihydro-1~{H}-pyridin-1-ium-2,6-dicarboxylate
SMILES	c1cc(c(cc1C=CC(=O)OC2C(C(C(OC2OC3C(C(C(OC3Oc4cc5c(cc4O)[N+](=CC=C6C=C([NH2+]C(C6)C(=O)[O-])C(=O)[O-])C(C5)C(=O)[O-])CO)O)O)C(=O)[O-])O)O)OC)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2cc3C[C@H](/[N](=CC=C4/C[C@H]([NH2+]C(=C4)C(=O)O)C(=O)O)/c3cc2O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1OC(=O)/C=C/c1ccc(c(c1)OC)O)O)O
InChI	1/C40H42N2O22/c1-59-24-10-15(2-4-22(24)44)3-5-27(46)62-33-31(50)30(49)32(38(57)58)63-40(33)64-34-29(48)28(47)26(14-43)61-39(34)60-25-12-17-11-21(37(55)56)42(20(17)13-23(25)45)7-6-16-8-18(35(51)52)41-19(9-16)36(53)54/h2-8,10,12-13,19,21,26,28-34,39-40,43,47-50H,9,11,14H2,1H3,(H6,44,45,46,51,52,53,54,55,56,57,58)/p-2/fC40H40N2O22/h44-45H,41H2/q-2
InChI_3D	1S/C40H43N2O22/c1-59-24-10-15(2-4-22(24)44)3-5-27(46)62-33-31(50)30(49)32(38(57)58)63-40(33)64-34-29(48)28(47)26(14-43)61-39(34)60-25-12-17-11-21(37(55)56)42(20(17)13-23(25)45)7-6-16-8-18(35(51)52)41-19(9-16)36(53)54/h2-8,10,12-13,19,21,26,28-34,39-41,43-45,47-50H,9,11,14H2,1H3,(H,51,52)(H,53,54)(H,55,56)(H,57,58)/p+1/b5-3+,16-6-,42-7-/t19-,21-,26+,28+,29-,30-,31-,32-,33+,34+,39+,40-/m0/s1
AuxInfo	1/6/N:39,1,16,2,18,17,19,13,26,3,25,4,5,40,6,15,7,14,28,8,27,9,12,10,11,36,21,33,32,30,31,29,34,35,20,23,22,24,38,37,41,42,60,51,52,45,59,58,56,57,44,53,47,54,43,46,48,55,62,61,50,63,49,64/E:(51,52)(53,54)(55,56)(57,58)/F:m/E:m/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+O-OOOOOOOOOO-O-O-OOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4;d5s7;s2;s3d9;s4;s5d11;;d13;s13;s6;w15;w16;s17;s14;s18;;;;s7;s15;s22s25;s23s26;s24;s29;s30;;s32;s31;s32;s33;s34;s35;;s36;s14s28;s8w19s27;s22;d20;d21;d22;d23;d24;s29s37;s36s38;s9;s12;s20;s23;s24;s30;s31;s32;s33;s40;s11s38;s10s39;s21s34;s35s37;s1;s2;s3;s4;s5;s13;s16;s17;s18;s19;s25;s25;s26;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s39;s39;s40;s40;s41;s51;s52;s56;s57;s58;s59;s60;s41;/rC:-4.6446,-1.4538,0;-5.5165,-.964,0;-3.7904,.0565,0;.868,-.4978,0;.868,1.5138,0;-3.7815,-.9486,0;1.736,-.0012,0;1.736,1.0058,0;-5.5253,.0412,0;-4.6624,.5565,0;;0,1.0058,0;2.2031,5.4167,0;2.5137,6.3727,0;2.8744,4.6755,0;-2.9118,-1.4422,0;2.5654,3.7244,0;-2.0495,-.9359,0;3.2346,2.9813,0;1.8424,7.1138,0;-1.1798,-1.4295,0;4.0289,1.1715,0;5.2466,7.2113,0;1.5726,-4.6102,0;2.6938,-.3125,0;3.8532,4.8805,0;3.2858,.5023,0;4.1638,5.8365,0;1.9031,-3.6664,0;2.5428,-2.891,0;2.1902,-1.9552,0;-1.8038,-4.3376,0;-2.79,-4.1721,0;1.2044,-1.7869,0;-1.1629,-3.5699,0;-3.1389,-3.2294,0;.5647,-2.5623,0;-1.5117,-2.6272,0;-5.5416,2.0488,0;-4.648,-4.1155,0;3.4956,6.5875,0;2.6938,1.3169,0;3.8209,2.1496,0;2.1486,8.0658,0;-1.1725,-2.4294,0;4.98,.8626,0;6.2363,7.0683,0;.59,-4.7959,0;.9108,-3.506,0;-2.5015,-2.4521,0;-6.3972,.531,0;-.8675,1.5032,0;.8649,6.903,0;4.8756,8.14,0;2.2248,-5.3683,0;4.0492,-2.0004,0;2.1828,-.9552,0;-.9356,-4.8337,0;-2.7772,-5.922,0;-5.5103,-4.6218,0;-1.5143,-.8772,0;-4.6712,1.5565,0;-.3175,-.9231,0;-.2991,-3.0661,0;-4.6402,-1.9538,0;-5.9469,-1.2184,0;-3.3589,.3091,0;.8677,-.9978,0;.868,2.0138,0;1.7142,5.312,0;-2.9082,-1.9422,0;2.0763,3.6204,0;-2.0532,-.4359,0;3.7236,3.0852,0;3.1268,-.5625,0;2.4904,-.7693,0;4.3483,4.8105,0;3.8697,4.3808,0;3.6574,.1677,0;4.6048,5.601,0;2.3387,-3.9119,0;2.8677,-3.271,0;2.6818,-1.8638,0;-1.9718,-4.8085,0;-3.2819,-4.262,0;1.3724,-1.3159,0;-.8402,-3.9518,0;-3.4638,-2.8493,0;.2409,-2.1813,0;-1.0196,-2.5387,0;-5.7878,1.6136,0;-5.2954,2.484,0;-5.9768,2.295,0;-4.3948,-4.5466,0;-4.9011,-3.6843,0;3.3074,7.0507,0;-6.8272,.2759,0;-.869,2.0032,0;4.4848,-2.246,0;1.748,-.7084,0;-.9334,-5.3337,0;-3.2084,-6.1752,0;-5.5066,-5.1218,0;3.9202,6.8516,0;
Duplicates	ChEBI3530_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3530_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3530_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3530_p7_t0.sdf