CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3080_p0_t1 (1007)

Formula C₂₄H₂₄N₂O₁₃

MW 548.46

InChIKey MOEDQPBUKSEPHH-SQPOUNKWNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 66

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 15

HB_Donor 8

HB_Acceptor 11

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP -6.97

logP -2.6116

PSA 256.23

MR 136.863

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -476.76206

PM7_Total_Energy_ev -7482.67932

PM7_Electronic_Energy_ev -68816.74519

PM7_Dipole_Debye 37.12205

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.198

PM7_LUMO_Energy_ev 2.236

PM7_COSMO_Area_square_ang 472.62

PM7_COSMO_Volue_cubic_ang 582.7

PM7_Electron_Affinity_ev -2.236

PM7_Ionization_Energy_ev 3.198

PM7_Energy_Gap_ev 5.434

PM7_Global_Hardness_ev 2.717

PM7_Global_Softness_ev 0.368052999631947

PM7_Chemical_Potential_ev -0.481

PM7_Electronigativity_ev 0.481

PM7_Back_Donation_Energy_ev -0.67925

PM7_Electrophilicity_ev 0.04257655502392344

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

SMILES c1c2c(cc(c1OC3C(C(C(C(O3)CO)O)O)O)O)[N+](=CCC4=CC(=NC(C4)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

InChI 1/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h2-3,6-7,12,14,17-20,24,27,29-31H,1,4-5,8H2,(H3-,28,32,33,34,35,36,37)/p-2/fC24H24N2O13/h28H/q-2

InChI_3D 1S/C24H27N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h2-3,6-7,12,14,17-20,24,27-31H,1,4-5,8H2,(H,32,33)(H,34,35)(H,36,37)/b26-2-/t12-,14-,17+,18+,19-,20+,24+/m0/s1

AuxInfo 1/2/N:23,10,7,15,14,1,2,24,8,3,9,16,4,17,6,5,21,19,18,20,11,12,13,22,25,26,38,34,36,35,37,27,30,28,31,29,32,39,33/E:(32,33)(34,35)(36,37)/F:m/E:m/CRV:26+1,36-1/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCNN+O-O-O-OOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;s7;;s9;;;s3;s8;s12s15;s13s14;;s18;s18;s19;s20;s8s10;s21;d9s16;s4w10s17;s11;s12;s13;d11;d12;d13;s21s22;s6;s18;s19;s20;s24;s5s22;s1;s2;s7;s10;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s24;s24;s34;s35;s36;s37;s38;/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;2.6938,-.3125,0;.687,3.5435,0;.0143,4.2905,0;3.2858,.5023,0;-1.1559,-3.2116,0;-2.1421,-3.0461,0;-.515,-2.444,0;-2.491,-2.1034,0;-.8639,-1.5013,0;2.3337,3.0111,0;-3.6283,-.7734,0;.3193,5.2482,0;2.6938,1.3169,0;2.5942,6.6066,0;-.9093,5.7557,0;5.5374,-.3596,0;.9485,7.1467,0;-1.7164,4.2232,0;4.3785,-1.6468,0;-1.8536,-1.3262,0;-.8675,1.5032,0;.3635,-4.0799,0;-2.1293,-4.7961,0;.3488,-1.9401,0;-4.2782,-.0133,0;-.8653,-.5013,0;.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;-1.3239,-3.6825,0;-2.634,-3.1361,0;-.1923,-2.8259,0;-2.9222,-2.3566,0;-.3718,-1.4127,0;1.9621,2.6765,0;2.7052,3.3457,0;-4.0083,-1.0983,0;-3.2483,-.4484,0;-1.2998,1.252,0;.3657,-4.5799,0;-2.5605,-5.0492,0;.7829,-2.1882,0;-4.7698,-.1048,0;

Duplicates ChEBI3080_p0_t1;ChEBI3080_p7_t1;ChEBI5985_p0_t1;ChEBI5985_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3080_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3080_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3080_p0_t1.sdf

Formula	C₂₄H₂₄N₂O₁₃
MW	548.46
InChIKey	MOEDQPBUKSEPHH-SQPOUNKWNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	66
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	15
HB_Donor	8
HB_Acceptor	11
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	-6.97
logP	-2.6116
PSA	256.23
MR	136.863
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-476.76206
PM7_Total_Energy_ev	-7482.67932
PM7_Electronic_Energy_ev	-68816.74519
PM7_Dipole_Debye	37.12205
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.198
PM7_LUMO_Energy_ev	2.236
PM7_COSMO_Area_square_ang	472.62
PM7_COSMO_Volue_cubic_ang	582.7
PM7_Electron_Affinity_ev	-2.236
PM7_Ionization_Energy_ev	3.198
PM7_Energy_Gap_ev	5.434
PM7_Global_Hardness_ev	2.717
PM7_Global_Softness_ev	0.368052999631947
PM7_Chemical_Potential_ev	-0.481
PM7_Electronigativity_ev	0.481
PM7_Back_Donation_Energy_ev	-0.67925
PM7_Electrophilicity_ev	0.04257655502392344
OPENEYE_Name	(2~{S})-4-[2-[(2~{S})-2-carboxylato-6-hydroxy-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-indolin-1-ium-1-ylidene]ethyl]-2,3-dihydropyridine-2,6-dicarboxylate
SMILES	c1c2c(cc(c1OC3C(C(C(C(O3)CO)O)O)O)O)[N+](=CCC4=CC(=NC(C4)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
InChI	1/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h2-3,6-7,12,14,17-20,24,27,29-31H,1,4-5,8H2,(H3-,28,32,33,34,35,36,37)/p-2/fC24H24N2O13/h28H/q-2
InChI_3D	1S/C24H27N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h2-3,6-7,12,14,17-20,24,27-31H,1,4-5,8H2,(H,32,33)(H,34,35)(H,36,37)/b26-2-/t12-,14-,17+,18+,19-,20+,24+/m0/s1
AuxInfo	1/2/N:23,10,7,15,14,1,2,24,8,3,9,16,4,17,6,5,21,19,18,20,11,12,13,22,25,26,38,34,36,35,37,27,30,28,31,29,32,39,33/E:(32,33)(34,35)(36,37)/F:m/E:m/CRV:26+1,36-1/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCNN+O-O-O-OOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;s7;;s9;;;s3;s8;s12s15;s13s14;;s18;s18;s19;s20;s8s10;s21;d9s16;s4w10s17;s11;s12;s13;d11;d12;d13;s21s22;s6;s18;s19;s20;s24;s5s22;s1;s2;s7;s10;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s24;s24;s34;s35;s36;s37;s38;/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;2.6938,-.3125,0;.687,3.5435,0;.0143,4.2905,0;3.2858,.5023,0;-1.1559,-3.2116,0;-2.1421,-3.0461,0;-.515,-2.444,0;-2.491,-2.1034,0;-.8639,-1.5013,0;2.3337,3.0111,0;-3.6283,-.7734,0;.3193,5.2482,0;2.6938,1.3169,0;2.5942,6.6066,0;-.9093,5.7557,0;5.5374,-.3596,0;.9485,7.1467,0;-1.7164,4.2232,0;4.3785,-1.6468,0;-1.8536,-1.3262,0;-.8675,1.5032,0;.3635,-4.0799,0;-2.1293,-4.7961,0;.3488,-1.9401,0;-4.2782,-.0133,0;-.8653,-.5013,0;.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;-1.3239,-3.6825,0;-2.634,-3.1361,0;-.1923,-2.8259,0;-2.9222,-2.3566,0;-.3718,-1.4127,0;1.9621,2.6765,0;2.7052,3.3457,0;-4.0083,-1.0983,0;-3.2483,-.4484,0;-1.2998,1.252,0;.3657,-4.5799,0;-2.5605,-5.0492,0;.7829,-2.1882,0;-4.7698,-.1048,0;
Duplicates	ChEBI3080_p0_t1;ChEBI3080_p7_t1;ChEBI5985_p0_t1;ChEBI5985_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3080_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3080_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3080_p0_t1.sdf