CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3080_p7_t0 (1008)

Formula C₂₄H₂₅N₂O₁₃

MW 549.47

InChIKey DHHFDKNIEVKVKS-KIWMSZNNNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 67

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 15

HB_Donor 9

HB_Acceptor 11

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -8.88

logP -1.8618

PSA 260.48

MR 137.057

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -472.64033

PM7_Total_Energy_ev -7496.17734

PM7_Electronic_Energy_ev -65532.90541

PM7_Dipole_Debye 33.65228

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.014

PM7_LUMO_Energy_ev -0.538

PM7_COSMO_Area_square_ang 501.43

PM7_COSMO_Volue_cubic_ang 584.35

PM7_Electron_Affinity_ev 0.538

PM7_Ionization_Energy_ev 7.014

PM7_Energy_Gap_ev 6.476

PM7_Global_Hardness_ev 3.238

PM7_Global_Softness_ev 0.30883261272390367

PM7_Chemical_Potential_ev -3.776

PM7_Electronigativity_ev 3.776

PM7_Back_Donation_Energy_ev -0.8095

PM7_Electrophilicity_ev 2.201694873378629

OPENEYE_Name (2~{S},4~{E})-4-[(2~{E})-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]ethylidene]-2,3-dihydro-1~{H}-pyridin-1-ium-2,6-dicarboxylate

SMILES c1c2c(cc(c1OC3C(C(C(C(O3)CO)O)O)O)O)[N+](=CC=C4C=C([NH2+]C(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]([NH2+]C(=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)/p-1/fC24H25N2O13/h28H,25H2/q-1

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)/p+1/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:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCN+N+O-OOOOOO-O-OOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;s35;s36;s37;s38;s25;/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;3.0757,6.3374,0;-1.2998,1.252,0;.3657,-4.5799,0;-2.5605,-5.0492,0;.7829,-2.1882,0;-4.7698,-.1048,0;3.6884,6.1383,0;

Duplicates ChEBI3080_p7_t0;ChEBI5985_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3080_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3080_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3080_p7_t0.sdf

Formula	C₂₄H₂₅N₂O₁₃
MW	549.47
InChIKey	DHHFDKNIEVKVKS-KIWMSZNNNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	67
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	15
HB_Donor	9
HB_Acceptor	11
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-8.88
logP	-1.8618
PSA	260.48
MR	137.057
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-472.64033
PM7_Total_Energy_ev	-7496.17734
PM7_Electronic_Energy_ev	-65532.90541
PM7_Dipole_Debye	33.65228
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.014
PM7_LUMO_Energy_ev	-0.538
PM7_COSMO_Area_square_ang	501.43
PM7_COSMO_Volue_cubic_ang	584.35
PM7_Electron_Affinity_ev	0.538
PM7_Ionization_Energy_ev	7.014
PM7_Energy_Gap_ev	6.476
PM7_Global_Hardness_ev	3.238
PM7_Global_Softness_ev	0.30883261272390367
PM7_Chemical_Potential_ev	-3.776
PM7_Electronigativity_ev	3.776
PM7_Back_Donation_Energy_ev	-0.8095
PM7_Electrophilicity_ev	2.201694873378629
OPENEYE_Name	(2~{S},4~{E})-4-[(2~{E})-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]ethylidene]-2,3-dihydro-1~{H}-pyridin-1-ium-2,6-dicarboxylate
SMILES	c1c2c(cc(c1OC3C(C(C(C(O3)CO)O)O)O)O)[N+](=CC=C4C=C([NH2+]C(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]([NH2+]C(=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)/p-1/fC24H25N2O13/h28H,25H2/q-1
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)/p+1/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:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCN+N+O-OOOOOO-O-OOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;s35;s36;s37;s38;s25;/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;3.0757,6.3374,0;-1.2998,1.252,0;.3657,-4.5799,0;-2.5605,-5.0492,0;.7829,-2.1882,0;-4.7698,-.1048,0;3.6884,6.1383,0;
Duplicates	ChEBI3080_p7_t0;ChEBI5985_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3080_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3080_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3080_p7_t0.sdf