CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6368_p0_t0 (2770)

Formula C₃₄H₃₄N₂O₁₆

MW 726.65

InChIKey BRMDRKOAVZEJCS-MLOAKRGJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 52

Number_Rings 5

Number_Bonds 91

Rotat_Bonds 20

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 18

HB_Donor 9

HB_Acceptor 12

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP -8.44

logP -0.0975

PSA 291.43

MR 183.959

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -534.7553

PM7_Total_Energy_ev -9729.47053

PM7_Electronic_Energy_ev -108188.67786

PM7_Dipole_Debye 9.72171

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.553

PM7_LUMO_Energy_ev -2.293

PM7_COSMO_Area_square_ang 572.56

PM7_COSMO_Volue_cubic_ang 787.66

PM7_Electron_Affinity_ev 2.293

PM7_Ionization_Energy_ev 8.553

PM7_Energy_Gap_ev 6.26

PM7_Global_Hardness_ev 3.13

PM7_Global_Softness_ev 0.3194888178913738

PM7_Chemical_Potential_ev -5.423

PM7_Electronigativity_ev 5.423

PM7_Back_Donation_Energy_ev -0.7825

PM7_Electrophilicity_ev 4.697911980830671

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

SMILES c1cc(c(cc1C=CC(=O)OCC2C(C(C(C(O2)Oc3cc4c(cc3O)[N+](=CC=C5C=C(NC(C5)C(=O)O)C(=O)O)C(C4)C(=O)[O-])O)O)O)OC)O

Canonical_SMILES COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](Oc3cc4C[C@H](/[N](=CC=C5/C[C@H](NC(=C5)C(=O)O)C(=O)O)/c4cc3O)C(=O)O)[C@@H]([C@H]([C@@H]2O)O)O)ccc1O

InChI 1/C34H34N2O16/c1-49-24-10-15(2-4-22(24)37)3-5-27(39)50-14-26-28(40)29(41)30(42)34(52-26)51-25-12-17-11-21(33(47)48)36(20(17)13-23(25)38)7-6-16-8-18(31(43)44)35-19(9-16)32(45)46/h2-8,10,12-13,19,21,26,28-30,34,40-42H,9,11,14H2,1H3,(H5,37,38,39,43,44,45,46,47,48)/f/h35,37-38,43,45H

InChI_3D 1S/C34H35N2O16/c1-49-24-10-15(2-4-22(24)37)3-5-27(39)50-14-26-28(40)29(41)30(42)34(52-26)51-25-12-17-11-21(33(47)48)36(20(17)13-23(25)38)7-6-16-8-18(31(43)44)35-19(9-16)32(45)46/h2-8,10,12-13,19,21,26,28-30,34-35,37-38,40-42H,9,11,14H2,1H3,(H,43,44)(H,45,46)(H,47,48)/b5-3+,16-6-,36-7-/t19-,21-,26+,28+,29-,30+,34+/m0/s1

AuxInfo 1/6/N:33,1,16,2,18,17,19,13,25,3,24,4,5,34,6,15,7,14,27,8,26,9,12,10,11,31,21,29,28,30,20,23,22,32,35,36,43,44,39,48,47,49,38,45,41,46,37,40,51,52,50,42/E:(43,44)(45,46)(47,48)/F:33,1,16,2,18,17,19,13,25,3,24,4,5,34,6,15,7,14,27,8,26,9,12,10,11,31,21,29,28,30,20,23,22,32,35,36,43,44,39,48,47,49,45,38,46,41,37,40,51,52,50,42/E:(47,48)/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4;d5s7;s2;s3d9;s4;s5d11;;d13;s13;s6;w15;w16;s17;s14;s18;;;s7;s15;s22s24;s23s25;;s28;s28;s29;s30;;s31;s14s27;s8w19s26;s22;d20;d21;d22;d23;s31s32;s9;s12;s20;s23;s28;s29;s30;s11s32;s10s33;s21s34;s1;s2;s3;s4;s5;s13;s16;s17;s18;s19;s24;s24;s25;s25;s26;s27;s28;s29;s30;s31;s32;s33;s33;s33;s34;s34;s35;s43;s44;s45;s46;s47;s48;s49;/rC:-7.4428,-6.0161,0;-8.3073,-6.5187,0;-6.5665,-7.5137,0;.868,-.4978,0;.868,1.5138,0;-6.5724,-6.5085,0;1.736,-.0012,0;1.736,1.0058,0;-8.3014,-7.5239,0;-7.4309,-8.0265,0;;0,1.0058,0;1.9714,4.7034,0;2.282,5.6594,0;2.6427,3.9622,0;-5.71,-6.0022,0;2.3337,3.0111,0;-5.7174,-5.0022,0;3.0028,2.268,0;1.6106,6.4005,0;-4.8551,-4.4958,0;4.5863,-.6686,0;5.0149,6.498,0;2.6938,-.3125,0;3.6214,4.1672,0;3.2858,.5023,0;3.9321,5.1233,0;-1.1559,-3.2116,0;-2.1421,-3.0461,0;-.515,-2.444,0;-2.491,-2.1034,0;-.8639,-1.5013,0;-8.2837,-10.2816,0;-4.0001,-2.9895,0;3.2639,5.8742,0;2.6938,1.3169,0;5.5374,-.3596,0;1.9168,7.3525,0;-3.9854,-4.9895,0;4.3785,-1.6468,0;6.0046,6.355,0;-1.8536,-1.3262,0;-9.166,-8.0265,0;-.8675,1.5032,0;.6331,6.1897,0;4.6439,7.4267,0;.3635,-4.0799,0;-2.1293,-4.7961,0;.3488,-1.9401,0;-.8653,-.5013,0;-7.4206,-9.7765,0;-4.8624,-3.4959,0;-7.4457,-5.5162,0;-8.7415,-6.2707,0;-6.1312,-7.7599,0;.8677,-.9978,0;.868,2.0138,0;1.4824,4.5987,0;-5.2752,-6.249,0;1.8446,2.9071,0;-6.1522,-4.7554,0;3.4919,2.3719,0;3.1268,-.5625,0;2.4904,-.7693,0;4.1165,4.0972,0;3.6379,3.6675,0;3.6573,.8369,0;4.3731,4.8877,0;-1.3239,-3.6825,0;-2.634,-3.1361,0;-.1923,-2.8259,0;-2.816,-1.7234,0;-.3718,-1.4127,0;-8.5362,-9.85,0;-8.0311,-10.7131,0;-8.7152,-10.5341,0;-3.7469,-3.4207,0;-4.2533,-2.5584,0;3.4184,6.3497,0;-9.5997,-7.7778,0;-1.2998,1.252,0;.2974,6.5603,0;4.9533,7.8195,0;.3657,-4.5799,0;-1.6945,-5.0429,0;.7829,-2.1882,0;

Duplicates ChEBI6368_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6368_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6368_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6368_p0_t0.sdf

Formula	C₃₄H₃₄N₂O₁₆
MW	726.65
InChIKey	BRMDRKOAVZEJCS-MLOAKRGJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	52
Number_Rings	5
Number_Bonds	91
Rotat_Bonds	20
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	18
HB_Donor	9
HB_Acceptor	12
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	-8.44
logP	-0.0975
PSA	291.43
MR	183.959
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-534.7553
PM7_Total_Energy_ev	-9729.47053
PM7_Electronic_Energy_ev	-108188.67786
PM7_Dipole_Debye	9.72171
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.553
PM7_LUMO_Energy_ev	-2.293
PM7_COSMO_Area_square_ang	572.56
PM7_COSMO_Volue_cubic_ang	787.66
PM7_Electron_Affinity_ev	2.293
PM7_Ionization_Energy_ev	8.553
PM7_Energy_Gap_ev	6.26
PM7_Global_Hardness_ev	3.13
PM7_Global_Softness_ev	0.3194888178913738
PM7_Chemical_Potential_ev	-5.423
PM7_Electronigativity_ev	5.423
PM7_Back_Donation_Energy_ev	-0.7825
PM7_Electrophilicity_ev	4.697911980830671
OPENEYE_Name	(1~{E},2~{S})-1-[(2~{E})-2-[(2~{S})-2,6-dicarboxy-2,3-dihydro-1~{H}-pyridin-4-ylidene]ethylidene]-6-hydroxy-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(~{E})-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoyl]oxymethyl]tetrahydropyran-2-yl]oxy-indolin-1-ium-2-carboxylate
SMILES	c1cc(c(cc1C=CC(=O)OCC2C(C(C(C(O2)Oc3cc4c(cc3O)[N+](=CC=C5C=C(NC(C5)C(=O)O)C(=O)O)C(C4)C(=O)[O-])O)O)O)OC)O
Canonical_SMILES	COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](Oc3cc4C[C@H](/[N](=CC=C5/C[C@H](NC(=C5)C(=O)O)C(=O)O)/c4cc3O)C(=O)O)[C@@H]([C@H]([C@@H]2O)O)O)ccc1O
InChI	1/C34H34N2O16/c1-49-24-10-15(2-4-22(24)37)3-5-27(39)50-14-26-28(40)29(41)30(42)34(52-26)51-25-12-17-11-21(33(47)48)36(20(17)13-23(25)38)7-6-16-8-18(31(43)44)35-19(9-16)32(45)46/h2-8,10,12-13,19,21,26,28-30,34,40-42H,9,11,14H2,1H3,(H5,37,38,39,43,44,45,46,47,48)/f/h35,37-38,43,45H
InChI_3D	1S/C34H35N2O16/c1-49-24-10-15(2-4-22(24)37)3-5-27(39)50-14-26-28(40)29(41)30(42)34(52-26)51-25-12-17-11-21(33(47)48)36(20(17)13-23(25)38)7-6-16-8-18(31(43)44)35-19(9-16)32(45)46/h2-8,10,12-13,19,21,26,28-30,34-35,37-38,40-42H,9,11,14H2,1H3,(H,43,44)(H,45,46)(H,47,48)/b5-3+,16-6-,36-7-/t19-,21-,26+,28+,29-,30+,34+/m0/s1
AuxInfo	1/6/N:33,1,16,2,18,17,19,13,25,3,24,4,5,34,6,15,7,14,27,8,26,9,12,10,11,31,21,29,28,30,20,23,22,32,35,36,43,44,39,48,47,49,38,45,41,46,37,40,51,52,50,42/E:(43,44)(45,46)(47,48)/F:33,1,16,2,18,17,19,13,25,3,24,4,5,34,6,15,7,14,27,8,26,9,12,10,11,31,21,29,28,30,20,23,22,32,35,36,43,44,39,48,47,49,45,38,46,41,37,40,51,52,50,42/E:(47,48)/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4;d5s7;s2;s3d9;s4;s5d11;;d13;s13;s6;w15;w16;s17;s14;s18;;;s7;s15;s22s24;s23s25;;s28;s28;s29;s30;;s31;s14s27;s8w19s26;s22;d20;d21;d22;d23;s31s32;s9;s12;s20;s23;s28;s29;s30;s11s32;s10s33;s21s34;s1;s2;s3;s4;s5;s13;s16;s17;s18;s19;s24;s24;s25;s25;s26;s27;s28;s29;s30;s31;s32;s33;s33;s33;s34;s34;s35;s43;s44;s45;s46;s47;s48;s49;/rC:-7.4428,-6.0161,0;-8.3073,-6.5187,0;-6.5665,-7.5137,0;.868,-.4978,0;.868,1.5138,0;-6.5724,-6.5085,0;1.736,-.0012,0;1.736,1.0058,0;-8.3014,-7.5239,0;-7.4309,-8.0265,0;;0,1.0058,0;1.9714,4.7034,0;2.282,5.6594,0;2.6427,3.9622,0;-5.71,-6.0022,0;2.3337,3.0111,0;-5.7174,-5.0022,0;3.0028,2.268,0;1.6106,6.4005,0;-4.8551,-4.4958,0;4.5863,-.6686,0;5.0149,6.498,0;2.6938,-.3125,0;3.6214,4.1672,0;3.2858,.5023,0;3.9321,5.1233,0;-1.1559,-3.2116,0;-2.1421,-3.0461,0;-.515,-2.444,0;-2.491,-2.1034,0;-.8639,-1.5013,0;-8.2837,-10.2816,0;-4.0001,-2.9895,0;3.2639,5.8742,0;2.6938,1.3169,0;5.5374,-.3596,0;1.9168,7.3525,0;-3.9854,-4.9895,0;4.3785,-1.6468,0;6.0046,6.355,0;-1.8536,-1.3262,0;-9.166,-8.0265,0;-.8675,1.5032,0;.6331,6.1897,0;4.6439,7.4267,0;.3635,-4.0799,0;-2.1293,-4.7961,0;.3488,-1.9401,0;-.8653,-.5013,0;-7.4206,-9.7765,0;-4.8624,-3.4959,0;-7.4457,-5.5162,0;-8.7415,-6.2707,0;-6.1312,-7.7599,0;.8677,-.9978,0;.868,2.0138,0;1.4824,4.5987,0;-5.2752,-6.249,0;1.8446,2.9071,0;-6.1522,-4.7554,0;3.4919,2.3719,0;3.1268,-.5625,0;2.4904,-.7693,0;4.1165,4.0972,0;3.6379,3.6675,0;3.6573,.8369,0;4.3731,4.8877,0;-1.3239,-3.6825,0;-2.634,-3.1361,0;-.1923,-2.8259,0;-2.816,-1.7234,0;-.3718,-1.4127,0;-8.5362,-9.85,0;-8.0311,-10.7131,0;-8.7152,-10.5341,0;-3.7469,-3.4207,0;-4.2533,-2.5584,0;3.4184,6.3497,0;-9.5997,-7.7778,0;-1.2998,1.252,0;.2974,6.5603,0;4.9533,7.8195,0;.3657,-4.5799,0;-1.6945,-5.0429,0;.7829,-2.1882,0;
Duplicates	ChEBI6368_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6368_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6368_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6368_p0_t0.sdf