CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2621_p0_t1 (704)

Formula C₃₀H₃₁N₂O₁₉

MW 723.58

InChIKey KFVCTOIMBXHEKP-VUUHYFDSNA-K

Entry_Date 2023-11-01

Net_Charge -3

Number_Atoms 86

Number_Heavy_Atoms 51

Number_Rings 5

Number_Bonds 90

Rotat_Bonds 22

Unbranched_Chain 2

Chiral_Centers 12

ONatoms 21

HB_Donor 11

HB_Acceptor 15

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 18

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 21

Lipinski_Violations 3

XLogP3 0

XLogP -8.05

logP -4.6951

PSA 352.45

MR 169.856

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -719.13637

PM7_Total_Energy_ev -10086.00668

PM7_Electronic_Energy_ev -101571.78486

PM7_Dipole_Debye 48.77083

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.541

PM7_LUMO_Energy_ev 3.436

PM7_COSMO_Area_square_ang 622.6

PM7_COSMO_Volue_cubic_ang 767.73

PM7_Electron_Affinity_ev -3.436

PM7_Ionization_Energy_ev 1.541

PM7_Energy_Gap_ev 4.977

PM7_Global_Hardness_ev 2.4885

PM7_Global_Softness_ev 0.4018485031143259

PM7_Chemical_Potential_ev 0.9475

PM7_Electronigativity_ev -0.9475

PM7_Back_Donation_Energy_ev -0.622125

PM7_Electrophilicity_ev 0.18038100261201526

OPENEYE_Name (2~{S})-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-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-6-hydroxy-indolin-1-ium-1-ylidene]ethyl]-2,3-dihydropyridine-2,6-dicarboxylate

SMILES c1c2c(cc(c1OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)C(=O)[O-])O)O)O)O)[N+](=CCC5=CC(=NC(C5)C(=O)[O-])C(=O)[O-])C(C2)C(=O)[O-]

Canonical_SMILES OC[C@H]1O[C@@H](Oc2cc3C[C@H](/[N](=CCC4=CC(=N[C@@H](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]1O)O)O

InChI 1/C30H34N2O19/c33-8-17-18(35)20(37)24(51-29-22(39)19(36)21(38)23(50-29)28(46)47)30(49-17)48-16-6-10-5-14(27(44)45)32(13(10)7-15(16)34)2-1-9-3-11(25(40)41)31-12(4-9)26(42)43/h2-3,6-7,12,14,17-24,29-30,33,35-39H,1,4-5,8H2,(H4-,34,40,41,42,43,44,45,46,47)/p-3/fC30H31N2O19/h34H/q-3

InChI_3D 1S/C30H35N2O19/c33-8-17-18(35)20(37)24(51-29-22(39)19(36)21(38)23(50-29)28(46)47)30(49-17)48-16-6-10-5-14(27(44)45)32(13(10)7-15(16)34)2-1-9-3-11(25(40)41)31-12(4-9)26(42)43/h2-3,6-7,12,14,17-24,29-30,33-39H,1,4-5,8H2,(H,40,41)(H,42,43)(H,44,45)(H,46,47)/b32-2-/t12-,14-,17+,18+,19-,20-,21-,22+,23-,24+,29-,30+/m0/s1

AuxInfo 1/2/N:29,10,7,16,15,1,2,30,8,3,9,17,4,18,6,5,26,23,21,22,20,24,19,25,11,12,13,14,27,28,31,32,49,43,47,45,46,44,48,33,37,34,38,35,39,36,40,50,42,41,51/E:(40,41)(42,43)(44,45)(46,47)/F:m/E:m/CRV:32+1,46-1/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+O-O-O-O-OOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;s7;;s9;;;;s3;s8;s12s16;s13s15;s14;s19;s20;;s22;s21;s22;s23;s24;s25;s8s10;s26;d9s17;s4w10s18;s11;s12;s13;s14;d11;d12;d13;d14;s19s27;s26s28;s6;s20;s21;s22;s23;s24;s30;s5s28;s25s27;s1;s2;s7;s10;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s29;s30;s30;s43;s44;s45;s46;s47;s48;s49;/rC:.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;;0,1.0058,0;1.9763,4.7044,0;1.6645,3.7542,0;1.3037,5.4514,0;3.0028,2.268,0;1.6155,6.4016,0;-.8705,4.7564,0;4.5863,-.6686,0;-5.2404,-3.4931,0;2.6938,-.3125,0;.687,3.5435,0;.0143,4.2905,0;3.2858,.5023,0;-5.5736,-2.5503,0;-6.2155,-1.7767,0;-5.8657,-.8399,0;-1.2159,-3.5867,0;-.2301,-3.4184,0;-4.8804,-.6687,0;-1.859,-2.8209,0;.1161,-2.4746,0;-4.2385,-1.4423,0;-1.5128,-1.8772,0;2.3337,3.0111,0;1.6277,-3.3564,0;.3193,5.2482,0;2.6938,1.3169,0;2.5942,6.6066,0;-.9093,5.7557,0;5.5374,-.3596,0;-5.8904,-4.2531,0;.9485,7.1467,0;-1.7164,4.2232,0;4.3785,-1.6468,0;-4.2573,-3.676,0;-4.5818,-2.387,0;-.5236,-1.6993,0;-.8675,1.5032,0;-7.7246,-.8905,0;-5.8578,.9101,0;-2.0826,-4.0854,0;-.2378,-5.1684,0;-3.3609,.1994,0;2.4915,-3.8602,0;-1.5143,-.8772,0;-3.3732,-1.9436,0;.8677,-.9978,0;.868,2.0138,0;2.4655,4.8077,0;3.4919,2.3719,0;3.1268,-.5625,0;2.4904,-.7693,0;.2632,3.2781,0;.8752,3.0802,0;-.2927,3.8959,0;3.6573,.8369,0;-6.0085,-2.797,0;-6.5394,-2.1577,0;-6.3575,-.7499,0;-1.0465,-4.0571,0;.262,-3.5069,0;-5.0497,-.1983,0;-2.1806,-3.2038,0;.4399,-2.0937,0;-3.9157,-1.0604,0;-2.0052,-1.7901,0;1.9621,2.6765,0;2.7052,3.3457,0;1.3758,-3.7883,0;1.8796,-2.9245,0;-1.2998,1.252,0;-8.1594,-1.1373,0;-6.2897,1.162,0;-2.0834,-4.5854,0;.1941,-5.4203,0;-3.3587,.6994,0;2.4892,-4.3602,0;

Duplicates ChEBI2621_p0_t1;ChEBI2621_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2621_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2621_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2621_p0_t1.sdf

Formula	C₃₀H₃₁N₂O₁₉
MW	723.58
InChIKey	KFVCTOIMBXHEKP-VUUHYFDSNA-K
Entry_Date	2023-11-01
Net_Charge	-3
Number_Atoms	86
Number_Heavy_Atoms	51
Number_Rings	5
Number_Bonds	90
Rotat_Bonds	22
Unbranched_Chain	2
Chiral_Centers	12
ONatoms	21
HB_Donor	11
HB_Acceptor	15
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	18
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	21
Lipinski_Violations	3
XLogP3	0
XLogP	-8.05
logP	-4.6951
PSA	352.45
MR	169.856
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-719.13637
PM7_Total_Energy_ev	-10086.00668
PM7_Electronic_Energy_ev	-101571.78486
PM7_Dipole_Debye	48.77083
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.541
PM7_LUMO_Energy_ev	3.436
PM7_COSMO_Area_square_ang	622.6
PM7_COSMO_Volue_cubic_ang	767.73
PM7_Electron_Affinity_ev	-3.436
PM7_Ionization_Energy_ev	1.541
PM7_Energy_Gap_ev	4.977
PM7_Global_Hardness_ev	2.4885
PM7_Global_Softness_ev	0.4018485031143259
PM7_Chemical_Potential_ev	0.9475
PM7_Electronigativity_ev	-0.9475
PM7_Back_Donation_Energy_ev	-0.622125
PM7_Electrophilicity_ev	0.18038100261201526
OPENEYE_Name	(2~{S})-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-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-6-hydroxy-indolin-1-ium-1-ylidene]ethyl]-2,3-dihydropyridine-2,6-dicarboxylate
SMILES	c1c2c(cc(c1OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)C(=O)[O-])O)O)O)O)[N+](=CCC5=CC(=NC(C5)C(=O)[O-])C(=O)[O-])C(C2)C(=O)[O-]
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2cc3C[C@H](/[N](=CCC4=CC(=N[C@@H](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]1O)O)O
InChI	1/C30H34N2O19/c33-8-17-18(35)20(37)24(51-29-22(39)19(36)21(38)23(50-29)28(46)47)30(49-17)48-16-6-10-5-14(27(44)45)32(13(10)7-15(16)34)2-1-9-3-11(25(40)41)31-12(4-9)26(42)43/h2-3,6-7,12,14,17-24,29-30,33,35-39H,1,4-5,8H2,(H4-,34,40,41,42,43,44,45,46,47)/p-3/fC30H31N2O19/h34H/q-3
InChI_3D	1S/C30H35N2O19/c33-8-17-18(35)20(37)24(51-29-22(39)19(36)21(38)23(50-29)28(46)47)30(49-17)48-16-6-10-5-14(27(44)45)32(13(10)7-15(16)34)2-1-9-3-11(25(40)41)31-12(4-9)26(42)43/h2-3,6-7,12,14,17-24,29-30,33-39H,1,4-5,8H2,(H,40,41)(H,42,43)(H,44,45)(H,46,47)/b32-2-/t12-,14-,17+,18+,19-,20-,21-,22+,23-,24+,29-,30+/m0/s1
AuxInfo	1/2/N:29,10,7,16,15,1,2,30,8,3,9,17,4,18,6,5,26,23,21,22,20,24,19,25,11,12,13,14,27,28,31,32,49,43,47,45,46,44,48,33,37,34,38,35,39,36,40,50,42,41,51/E:(40,41)(42,43)(44,45)(46,47)/F:m/E:m/CRV:32+1,46-1/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+O-O-O-O-OOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;s7;;s9;;;;s3;s8;s12s16;s13s15;s14;s19;s20;;s22;s21;s22;s23;s24;s25;s8s10;s26;d9s17;s4w10s18;s11;s12;s13;s14;d11;d12;d13;d14;s19s27;s26s28;s6;s20;s21;s22;s23;s24;s30;s5s28;s25s27;s1;s2;s7;s10;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s29;s30;s30;s43;s44;s45;s46;s47;s48;s49;/rC:.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;;0,1.0058,0;1.9763,4.7044,0;1.6645,3.7542,0;1.3037,5.4514,0;3.0028,2.268,0;1.6155,6.4016,0;-.8705,4.7564,0;4.5863,-.6686,0;-5.2404,-3.4931,0;2.6938,-.3125,0;.687,3.5435,0;.0143,4.2905,0;3.2858,.5023,0;-5.5736,-2.5503,0;-6.2155,-1.7767,0;-5.8657,-.8399,0;-1.2159,-3.5867,0;-.2301,-3.4184,0;-4.8804,-.6687,0;-1.859,-2.8209,0;.1161,-2.4746,0;-4.2385,-1.4423,0;-1.5128,-1.8772,0;2.3337,3.0111,0;1.6277,-3.3564,0;.3193,5.2482,0;2.6938,1.3169,0;2.5942,6.6066,0;-.9093,5.7557,0;5.5374,-.3596,0;-5.8904,-4.2531,0;.9485,7.1467,0;-1.7164,4.2232,0;4.3785,-1.6468,0;-4.2573,-3.676,0;-4.5818,-2.387,0;-.5236,-1.6993,0;-.8675,1.5032,0;-7.7246,-.8905,0;-5.8578,.9101,0;-2.0826,-4.0854,0;-.2378,-5.1684,0;-3.3609,.1994,0;2.4915,-3.8602,0;-1.5143,-.8772,0;-3.3732,-1.9436,0;.8677,-.9978,0;.868,2.0138,0;2.4655,4.8077,0;3.4919,2.3719,0;3.1268,-.5625,0;2.4904,-.7693,0;.2632,3.2781,0;.8752,3.0802,0;-.2927,3.8959,0;3.6573,.8369,0;-6.0085,-2.797,0;-6.5394,-2.1577,0;-6.3575,-.7499,0;-1.0465,-4.0571,0;.262,-3.5069,0;-5.0497,-.1983,0;-2.1806,-3.2038,0;.4399,-2.0937,0;-3.9157,-1.0604,0;-2.0052,-1.7901,0;1.9621,2.6765,0;2.7052,3.3457,0;1.3758,-3.7883,0;1.8796,-2.9245,0;-1.2998,1.252,0;-8.1594,-1.1373,0;-6.2897,1.162,0;-2.0834,-4.5854,0;.1941,-5.4203,0;-3.3587,.6994,0;2.4892,-4.3602,0;
Duplicates	ChEBI2621_p0_t1;ChEBI2621_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2621_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2621_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2621_p0_t1.sdf