CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8989 (4034)

Formula C₂₂H₂₁N₂O₆

MW 409.42

InChIKey IRKZFHZUIBLGKU-MEBYEFAMNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.09

logP 1.8677

PSA 132.88

MR 110.873

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -236.86561

PM7_Total_Energy_ev -5131.83456

PM7_Electronic_Energy_ev -42711.12593

PM7_Dipole_Debye 22.952

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.505

PM7_LUMO_Energy_ev 0.457

PM7_COSMO_Area_square_ang 388.89

PM7_COSMO_Volue_cubic_ang 457.07

PM7_Electron_Affinity_ev -0.457

PM7_Ionization_Energy_ev 5.505

PM7_Energy_Gap_ev 5.962

PM7_Global_Hardness_ev 2.981

PM7_Global_Softness_ev 0.3354579000335458

PM7_Chemical_Potential_ev -2.524

PM7_Electronigativity_ev 2.524

PM7_Back_Donation_Energy_ev -0.74525

PM7_Electrophilicity_ev 1.068530023482053

OPENEYE_Name (2~{S})-2-[12-ethyl-2-hydroxy-8-(hydroxymethyl)-9-oxo-11~{H}-indolizino[1,2-b]quinolin-7-yl]-2-hydroxy-butanoate

SMILES c1cc(cc2c1nc-3c(c2CC)Cn4c3cc(c(c4=O)CO)C(C(=O)[O-])(CC)O)O

Canonical_SMILES CC[C@](c1cc2c3nc4ccc(cc4c(c3Cn2c(=O)c1CO)CC)O)(C(=O)O)O

InChI 1/C22H22N2O6/c1-3-12-13-7-11(26)5-6-17(13)23-19-14(12)9-24-18(19)8-16(15(10-25)20(24)27)22(30,4-2)21(28)29/h5-8,25-26,30H,3-4,9-10H2,1-2H3,(H,28,29)/p-1/fC22H21N2O6/q-1

InChI_3D 1S/C22H22N2O6/c1-3-12-13-7-11(26)5-6-17(13)23-19-14(12)9-24-18(19)8-16(15(10-25)20(24)27)22(30,4-2)21(28)29/h5-8,25-26,30H,3-4,9-10H2,1-2H3,(H,28,29)/t22-/m0/s1

AuxInfo 1/1/N:17,18,19,21,2,1,3,10,16,20,8,6,4,5,13,12,7,11,9,14,15,22,23,24,29,28,26,25,27,30/E:(28,29)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCCNNO-OOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;d4s5;s1s4;s2d3;d5;;s9d10;s10;d12;s13;;s5;;;s6s17;s13;s18;s12s15s21;d7s9;s11s14s16;s15;d14;d15;s8;s20;s22;s1;s2;s3;s10;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s28;s29;s30;/rC:.8754,-1.5086,0;.0042,-1.0111,0;.8719,.5038,0;1.7424,.0018,0;3.4792,.0014,0;2.6115,.5047,0;1.7418,-1.0055,0;;3.4762,-1.004,0;6.0818,-1.5041,0;5.2135,-1.0018,0;6.9528,-1.0022,0;6.9498,.007,0;6.0808,.5048,0;9.3358,-2.3747,0;4.3407,.5126,0;2.6125,2.5047,0;7.4711,-3.6087,0;2.612,1.5047,0;7.8142,.5097,0;7.9702,-2.7421,0;8.4693,-1.8756,0;2.6102,-1.5042,0;5.2154,.0036,0;10.2013,-1.8737,0;6.0784,1.5048,0;9.3369,-3.3747,0;-.8671,.498,0;8.6787,1.0125,0;8.9684,-1.009,0;.8772,-2.0086,0;-.4277,-1.263,0;.8717,1.0038,0;6.0814,-2.0041,0;4.0167,.8934,0;4.6614,.8962,0;2.1125,2.505,0;3.1125,2.5044,0;2.6128,3.0047,0;7.0378,-3.3592,0;7.9044,-3.8582,0;7.2216,-4.042,0;2.112,1.505,0;3.112,1.5044,0;7.5629,.942,0;8.0656,.0775,0;8.4035,-2.9917,0;7.5369,-2.4926,0;-1.2996,.2471,0;8.6771,1.5125,0;9.4684,-1.0085,0;

Duplicates ChEBI8989

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8989.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8989.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8989.sdf

Formula	C₂₂H₂₁N₂O₆
MW	409.42
InChIKey	IRKZFHZUIBLGKU-MEBYEFAMNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.09
logP	1.8677
PSA	132.88
MR	110.873
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-236.86561
PM7_Total_Energy_ev	-5131.83456
PM7_Electronic_Energy_ev	-42711.12593
PM7_Dipole_Debye	22.952
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.505
PM7_LUMO_Energy_ev	0.457
PM7_COSMO_Area_square_ang	388.89
PM7_COSMO_Volue_cubic_ang	457.07
PM7_Electron_Affinity_ev	-0.457
PM7_Ionization_Energy_ev	5.505
PM7_Energy_Gap_ev	5.962
PM7_Global_Hardness_ev	2.981
PM7_Global_Softness_ev	0.3354579000335458
PM7_Chemical_Potential_ev	-2.524
PM7_Electronigativity_ev	2.524
PM7_Back_Donation_Energy_ev	-0.74525
PM7_Electrophilicity_ev	1.068530023482053
OPENEYE_Name	(2~{S})-2-[12-ethyl-2-hydroxy-8-(hydroxymethyl)-9-oxo-11~{H}-indolizino[1,2-b]quinolin-7-yl]-2-hydroxy-butanoate
SMILES	c1cc(cc2c1nc-3c(c2CC)Cn4c3cc(c(c4=O)CO)C(C(=O)[O-])(CC)O)O
Canonical_SMILES	CC[C@](c1cc2c3nc4ccc(cc4c(c3Cn2c(=O)c1CO)CC)O)(C(=O)O)O
InChI	1/C22H22N2O6/c1-3-12-13-7-11(26)5-6-17(13)23-19-14(12)9-24-18(19)8-16(15(10-25)20(24)27)22(30,4-2)21(28)29/h5-8,25-26,30H,3-4,9-10H2,1-2H3,(H,28,29)/p-1/fC22H21N2O6/q-1
InChI_3D	1S/C22H22N2O6/c1-3-12-13-7-11(26)5-6-17(13)23-19-14(12)9-24-18(19)8-16(15(10-25)20(24)27)22(30,4-2)21(28)29/h5-8,25-26,30H,3-4,9-10H2,1-2H3,(H,28,29)/t22-/m0/s1
AuxInfo	1/1/N:17,18,19,21,2,1,3,10,16,20,8,6,4,5,13,12,7,11,9,14,15,22,23,24,29,28,26,25,27,30/E:(28,29)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCCNNO-OOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;d4s5;s1s4;s2d3;d5;;s9d10;s10;d12;s13;;s5;;;s6s17;s13;s18;s12s15s21;d7s9;s11s14s16;s15;d14;d15;s8;s20;s22;s1;s2;s3;s10;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s28;s29;s30;/rC:.8754,-1.5086,0;.0042,-1.0111,0;.8719,.5038,0;1.7424,.0018,0;3.4792,.0014,0;2.6115,.5047,0;1.7418,-1.0055,0;;3.4762,-1.004,0;6.0818,-1.5041,0;5.2135,-1.0018,0;6.9528,-1.0022,0;6.9498,.007,0;6.0808,.5048,0;9.3358,-2.3747,0;4.3407,.5126,0;2.6125,2.5047,0;7.4711,-3.6087,0;2.612,1.5047,0;7.8142,.5097,0;7.9702,-2.7421,0;8.4693,-1.8756,0;2.6102,-1.5042,0;5.2154,.0036,0;10.2013,-1.8737,0;6.0784,1.5048,0;9.3369,-3.3747,0;-.8671,.498,0;8.6787,1.0125,0;8.9684,-1.009,0;.8772,-2.0086,0;-.4277,-1.263,0;.8717,1.0038,0;6.0814,-2.0041,0;4.0167,.8934,0;4.6614,.8962,0;2.1125,2.505,0;3.1125,2.5044,0;2.6128,3.0047,0;7.0378,-3.3592,0;7.9044,-3.8582,0;7.2216,-4.042,0;2.112,1.505,0;3.112,1.5044,0;7.5629,.942,0;8.0656,.0775,0;8.4035,-2.9917,0;7.5369,-2.4926,0;-1.2996,.2471,0;8.6771,1.5125,0;9.4684,-1.0085,0;
Duplicates	ChEBI8989
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8989.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8989.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8989.sdf