CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3080_p0_t0 (1006)

Formula C₂₄H₂₆N₂O₁₃

MW 550.48

InChIKey DHHFDKNIEVKVKS-AUXSSWTINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 15

HB_Donor 9

HB_Acceptor 11

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -10.31

logP -2.076

PSA 255.9

MR 136.094

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -433.15127

PM7_Total_Energy_ev -7507.71062

PM7_Electronic_Energy_ev -65861.02106

PM7_Dipole_Debye 13.9693

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.507

PM7_LUMO_Energy_ev -2.196

PM7_COSMO_Area_square_ang 507.55

PM7_COSMO_Volue_cubic_ang 597.54

PM7_Electron_Affinity_ev 2.196

PM7_Ionization_Energy_ev 8.507

PM7_Energy_Gap_ev 6.311

PM7_Global_Hardness_ev 3.1555

PM7_Global_Softness_ev 0.316906987799081

PM7_Chemical_Potential_ev -5.3515

PM7_Electronigativity_ev 5.3515

PM7_Back_Donation_Energy_ev -0.788875

PM7_Electrophilicity_ev 4.537878664237047

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-(hydroxymethyl)tetrahydropyran-2-yl]oxy-indolin-1-ium-2-carboxylate

SMILES c1c2c(cc(c1OC3C(C(C(C(O3)CO)O)O)O)O)[N+](=CC=C4C=C(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](=CC=C4/C[C@H](NC(=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/h1-3,6-7,12,14,17-20,24,27,29-31H,4-5,8H2,(H4,28,32,33,34,35,36,37)/f/h25,28,32,34H

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/h1-3,6-7,12,14,17-20,24-25,27-31H,4-5,8H2,(H,32,33)(H,34,35)(H,36,37)/b9-1-,26-2-/t12-,14-,17+,18+,19-,20+,24+/m0/s1

AuxInfo 1/6/N:10,11,7,16,15,1,2,24,9,3,8,18,4,17,6,5,22,20,19,21,12,14,13,23,25,26,38,32,36,35,37,28,33,30,34,27,29,39,31/E:(32,33)(34,35)(36,37)/F:10,11,7,16,15,1,2,24,9,3,8,18,4,17,6,5,22,20,19,21,12,14,13,23,25,26,38,32,36,35,37,33,28,34,30,27,29,39,31/E:(36,37)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;s7;w9;s10;s8;;;s3;s9;s13s15;s14s16;;s19;s19;s20;s21;s22;s8s18;s4w11s17;s13;d12;d13;d14;s22s23;s6;s12;s14;s19;s20;s21;s24;s5s23;s1;s2;s7;s10;s11;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s25;s32;s33;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;1.9714,4.7034,0;2.282,5.6594,0;2.6427,3.9622,0;2.3337,3.0111,0;3.0028,2.268,0;1.6106,6.4005,0;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;-3.6283,-.7734,0;3.2639,5.8742,0;2.6938,1.3169,0;5.5374,-.3596,0;1.9168,7.3525,0;4.3785,-1.6468,0;6.0046,6.355,0;-1.8536,-1.3262,0;-.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;-4.2782,-.0133,0;-.8653,-.5013,0;.8677,-.9978,0;.868,2.0138,0;1.4824,4.5987,0;1.8446,2.9071,0;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;-2.9222,-2.3566,0;-.3718,-1.4127,0;-4.0083,-1.0983,0;-3.2483,-.4484,0;3.4184,6.3497,0;-1.2998,1.252,0;.2974,6.5603,0;4.9533,7.8195,0;.3657,-4.5799,0;-2.5605,-5.0492,0;.7829,-2.1882,0;-4.7698,-.1048,0;

Duplicates ChEBI3080_p0_t0;ChEBI5985_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3080_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3080_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3080_p0_t0.sdf

Formula	C₂₄H₂₆N₂O₁₃
MW	550.48
InChIKey	DHHFDKNIEVKVKS-AUXSSWTINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	15
HB_Donor	9
HB_Acceptor	11
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-10.31
logP	-2.076
PSA	255.9
MR	136.094
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-433.15127
PM7_Total_Energy_ev	-7507.71062
PM7_Electronic_Energy_ev	-65861.02106
PM7_Dipole_Debye	13.9693
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.507
PM7_LUMO_Energy_ev	-2.196
PM7_COSMO_Area_square_ang	507.55
PM7_COSMO_Volue_cubic_ang	597.54
PM7_Electron_Affinity_ev	2.196
PM7_Ionization_Energy_ev	8.507
PM7_Energy_Gap_ev	6.311
PM7_Global_Hardness_ev	3.1555
PM7_Global_Softness_ev	0.316906987799081
PM7_Chemical_Potential_ev	-5.3515
PM7_Electronigativity_ev	5.3515
PM7_Back_Donation_Energy_ev	-0.788875
PM7_Electrophilicity_ev	4.537878664237047
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-(hydroxymethyl)tetrahydropyran-2-yl]oxy-indolin-1-ium-2-carboxylate
SMILES	c1c2c(cc(c1OC3C(C(C(C(O3)CO)O)O)O)O)[N+](=CC=C4C=C(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](=CC=C4/C[C@H](NC(=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/h1-3,6-7,12,14,17-20,24,27,29-31H,4-5,8H2,(H4,28,32,33,34,35,36,37)/f/h25,28,32,34H
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/h1-3,6-7,12,14,17-20,24-25,27-31H,4-5,8H2,(H,32,33)(H,34,35)(H,36,37)/b9-1-,26-2-/t12-,14-,17+,18+,19-,20+,24+/m0/s1
AuxInfo	1/6/N:10,11,7,16,15,1,2,24,9,3,8,18,4,17,6,5,22,20,19,21,12,14,13,23,25,26,38,32,36,35,37,28,33,30,34,27,29,39,31/E:(32,33)(34,35)(36,37)/F:10,11,7,16,15,1,2,24,9,3,8,18,4,17,6,5,22,20,19,21,12,14,13,23,25,26,38,32,36,35,37,33,28,34,30,27,29,39,31/E:(36,37)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;s7;w9;s10;s8;;;s3;s9;s13s15;s14s16;;s19;s19;s20;s21;s22;s8s18;s4w11s17;s13;d12;d13;d14;s22s23;s6;s12;s14;s19;s20;s21;s24;s5s23;s1;s2;s7;s10;s11;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s25;s32;s33;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;1.9714,4.7034,0;2.282,5.6594,0;2.6427,3.9622,0;2.3337,3.0111,0;3.0028,2.268,0;1.6106,6.4005,0;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;-3.6283,-.7734,0;3.2639,5.8742,0;2.6938,1.3169,0;5.5374,-.3596,0;1.9168,7.3525,0;4.3785,-1.6468,0;6.0046,6.355,0;-1.8536,-1.3262,0;-.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;-4.2782,-.0133,0;-.8653,-.5013,0;.8677,-.9978,0;.868,2.0138,0;1.4824,4.5987,0;1.8446,2.9071,0;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;-2.9222,-2.3566,0;-.3718,-1.4127,0;-4.0083,-1.0983,0;-3.2483,-.4484,0;3.4184,6.3497,0;-1.2998,1.252,0;.2974,6.5603,0;4.9533,7.8195,0;.3657,-4.5799,0;-2.5605,-5.0492,0;.7829,-2.1882,0;-4.7698,-.1048,0;
Duplicates	ChEBI3080_p0_t0;ChEBI5985_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3080_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3080_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3080_p0_t0.sdf