CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198898 (2541849)

Formula C₂₅H₁₈N₂O₇

MW 458.43

InChIKey PONCCDCDXUIPIS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 34

Number_Rings 7

Number_Bonds 58

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.15

logP 3.0683

PSA 113.02

MR 119.08

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.46758

PM7_Total_Energy_ev -5750.32644

PM7_Electronic_Energy_ev -49226.50171

PM7_Dipole_Debye 8.21085

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.103

PM7_LUMO_Energy_ev -1.895

PM7_COSMO_Area_square_ang 416.05

PM7_COSMO_Volue_cubic_ang 486.08

PM7_Electron_Affinity_ev 1.895

PM7_Ionization_Energy_ev 9.103

PM7_Energy_Gap_ev 7.208

PM7_Global_Hardness_ev 3.604

PM7_Global_Softness_ev 0.27746947835738067

PM7_Chemical_Potential_ev -5.499

PM7_Electronigativity_ev 5.499

PM7_Back_Donation_Energy_ev -0.901

PM7_Electrophilicity_ev 4.195199916759156

OPENEYE_Name (5~{S})-5-ethyl-14-(2-furyl)-5-hydroxy-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.0^{2,11}.0^{4,9}.0^{15,23}.0^{17,21}]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione

SMILES c1cc(oc1)c2c3cc4c(cc3nc-5c2Cn6c5cc7c(c6=O)COC(=O)C7(CC)O)OCO4

Canonical_SMILES CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4cc5OCOc5cc4c(c3Cn1c2=O)c1ccco1

InChI 1/C25H18N2O7/c1-2-25(30)15-7-17-22-13(9-27(17)23(28)14(15)10-32-24(25)29)21(18-4-3-5-31-18)12-6-19-20(34-11-33-19)8-16(12)26-22/h3-8,30H,2,9-11H2,1H3

InChI_3D 1S/C25H18N2O7/c1-2-25(30)15-7-17-22-13(9-27(17)23(28)14(15)10-32-24(25)29)21(18-4-3-5-31-18)12-6-19-20(34-11-33-19)8-16(12)26-22/h3-8,30H,2,9-11H2,1H3/t25-/m0/s1

AuxInfo 1/0/N:24,25,1,2,5,3,14,4,20,21,22,6,8,17,16,9,15,12,10,11,7,13,18,19,23,26,27,28,29,34,30,33,31,32/rA:52cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHH/rB:s1;;;d1;d3;s6;d7;d4s6;s3;s4d10;d2s7;s8;;s13d14;s14;d16;s17;;s8;s17;;s16s19;;s23s24;s9d13;s15s18s20;d18;d19;s5s12;s10s22;s11s22;s19s21;s23;s1;s2;s3;s4;s5;s14;s20;s20;s21;s21;s22;s22;s24;s24;s24;s25;s25;s34;/rC:;1.0015,0,0;1.7319,2.9075,0;3.6348,3.5229,0;-.3065,.9518,0;2.4741,2.2373,0;2.2648,1.2595,0;3.007,.5893,0;3.4256,2.545,0;1.9411,3.8854,0;2.8926,4.193,0;1.3133,.9518,0;3.9585,.897,0;5.5395,-.0188,0;4.5451,.0872,0;5.945,-.9329,0;5.356,-1.7411,0;4.3617,-1.6352,0;7.3448,-1.9529,0;3.0056,-.4107,0;5.7615,-2.6552,0;1.9434,5.5034,0;6.9393,-1.0388,0;9.6086,-.3773,0;8.6379,-.6178,0;4.1678,1.8748,0;3.9562,-.721,0;3.7727,-2.4433,0;8.3392,-2.0588,0;.5008,1.5426,0;1.3545,4.6952,0;2.894,5.193,0;6.7559,-2.7611,0;6.871,-.0411,0;-.2944,-.4041,0;1.2949,-.4049,0;1.2561,2.7537,0;4.1106,3.6767,0;-.7821,1.1061,0;5.834,.3853,0;2.5084,-.3577,0;2.9009,-.8996,0;5.2762,-2.7755,0;5.7957,-3.154,0;2.1474,5.9599,0;1.5108,5.754,0;9.7289,-.8626,0;9.4883,.1081,0;10.0939,-.257,0;8.7582,-1.1031,0;8.5177,-.1325,0;7.2859,.2379,0;

Duplicates CHEMBL5198898

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198898.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198898.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198898.sdf

Formula	C₂₅H₁₈N₂O₇
MW	458.43
InChIKey	PONCCDCDXUIPIS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	34
Number_Rings	7
Number_Bonds	58
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.15
logP	3.0683
PSA	113.02
MR	119.08
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.46758
PM7_Total_Energy_ev	-5750.32644
PM7_Electronic_Energy_ev	-49226.50171
PM7_Dipole_Debye	8.21085
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.103
PM7_LUMO_Energy_ev	-1.895
PM7_COSMO_Area_square_ang	416.05
PM7_COSMO_Volue_cubic_ang	486.08
PM7_Electron_Affinity_ev	1.895
PM7_Ionization_Energy_ev	9.103
PM7_Energy_Gap_ev	7.208
PM7_Global_Hardness_ev	3.604
PM7_Global_Softness_ev	0.27746947835738067
PM7_Chemical_Potential_ev	-5.499
PM7_Electronigativity_ev	5.499
PM7_Back_Donation_Energy_ev	-0.901
PM7_Electrophilicity_ev	4.195199916759156
OPENEYE_Name	(5~{S})-5-ethyl-14-(2-furyl)-5-hydroxy-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.0^{2,11}.0^{4,9}.0^{15,23}.0^{17,21}]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione
SMILES	c1cc(oc1)c2c3cc4c(cc3nc-5c2Cn6c5cc7c(c6=O)COC(=O)C7(CC)O)OCO4
Canonical_SMILES	CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4cc5OCOc5cc4c(c3Cn1c2=O)c1ccco1
InChI	1/C25H18N2O7/c1-2-25(30)15-7-17-22-13(9-27(17)23(28)14(15)10-32-24(25)29)21(18-4-3-5-31-18)12-6-19-20(34-11-33-19)8-16(12)26-22/h3-8,30H,2,9-11H2,1H3
InChI_3D	1S/C25H18N2O7/c1-2-25(30)15-7-17-22-13(9-27(17)23(28)14(15)10-32-24(25)29)21(18-4-3-5-31-18)12-6-19-20(34-11-33-19)8-16(12)26-22/h3-8,30H,2,9-11H2,1H3/t25-/m0/s1
AuxInfo	1/0/N:24,25,1,2,5,3,14,4,20,21,22,6,8,17,16,9,15,12,10,11,7,13,18,19,23,26,27,28,29,34,30,33,31,32/rA:52cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHH/rB:s1;;;d1;d3;s6;d7;d4s6;s3;s4d10;d2s7;s8;;s13d14;s14;d16;s17;;s8;s17;;s16s19;;s23s24;s9d13;s15s18s20;d18;d19;s5s12;s10s22;s11s22;s19s21;s23;s1;s2;s3;s4;s5;s14;s20;s20;s21;s21;s22;s22;s24;s24;s24;s25;s25;s34;/rC:;1.0015,0,0;1.7319,2.9075,0;3.6348,3.5229,0;-.3065,.9518,0;2.4741,2.2373,0;2.2648,1.2595,0;3.007,.5893,0;3.4256,2.545,0;1.9411,3.8854,0;2.8926,4.193,0;1.3133,.9518,0;3.9585,.897,0;5.5395,-.0188,0;4.5451,.0872,0;5.945,-.9329,0;5.356,-1.7411,0;4.3617,-1.6352,0;7.3448,-1.9529,0;3.0056,-.4107,0;5.7615,-2.6552,0;1.9434,5.5034,0;6.9393,-1.0388,0;9.6086,-.3773,0;8.6379,-.6178,0;4.1678,1.8748,0;3.9562,-.721,0;3.7727,-2.4433,0;8.3392,-2.0588,0;.5008,1.5426,0;1.3545,4.6952,0;2.894,5.193,0;6.7559,-2.7611,0;6.871,-.0411,0;-.2944,-.4041,0;1.2949,-.4049,0;1.2561,2.7537,0;4.1106,3.6767,0;-.7821,1.1061,0;5.834,.3853,0;2.5084,-.3577,0;2.9009,-.8996,0;5.2762,-2.7755,0;5.7957,-3.154,0;2.1474,5.9599,0;1.5108,5.754,0;9.7289,-.8626,0;9.4883,.1081,0;10.0939,-.257,0;8.7582,-1.1031,0;8.5177,-.1325,0;7.2859,.2379,0;
Duplicates	CHEMBL5198898
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198898.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198898.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198898.sdf