CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187799_p0 (2529731)

Formula C₂₄H₂₄N₆O₆

MW 492.49

InChIKey IYTHLOPWMHLKKF-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 65

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 12

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -0.01

logP 1.3716

PSA 128.12

MR 138.133

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.24405

PM7_Total_Energy_ev -6159.48698

PM7_Electronic_Energy_ev -54342.17521

PM7_Dipole_Debye 12.27695

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.855

PM7_LUMO_Energy_ev -1.12

PM7_COSMO_Area_square_ang 462.71

PM7_COSMO_Volue_cubic_ang 546.83

PM7_Electron_Affinity_ev 1.12

PM7_Ionization_Energy_ev 8.855

PM7_Energy_Gap_ev 7.735

PM7_Global_Hardness_ev 3.8675

PM7_Global_Softness_ev 0.2585649644473174

PM7_Chemical_Potential_ev -4.9875

PM7_Electronigativity_ev 4.9875

PM7_Back_Donation_Energy_ev -0.966875

PM7_Electrophilicity_ev 3.2159219457013575

OPENEYE_Name 6-[(3~{a}~{S},5~{S},7~{a}~{R})-5-[2-(7-methoxy-2-oxo-1,8-naphthyridin-1-yl)ethyl]-2-oxo-4,6,7,7~{a}-tetrahydro-3~{a}~{H}-oxazolo[5,4-c]pyridin-1-yl]-4~{H}-pyrido[3,2-b][1,4]oxazin-3-one

SMILES c1cc(nc2c1ccc(=O)n2CCN3CCC4C(C3)OC(=O)N4c5ccc6c(n5)NC(=O)CO6)OC

Canonical_SMILES COc1ccc2c(n1)n(CCN1CC[C@@H]3[C@H](C1)OC(=O)N3c1ccc3c(n1)NC(=O)CO3)c(=O)cc2

InChI 1/C24H24N6O6/c1-34-20-6-2-14-3-7-21(32)29(23(14)27-20)11-10-28-9-8-15-17(12-28)36-24(33)30(15)18-5-4-16-22(25-18)26-19(31)13-35-16/h2-7,15,17H,8-13H2,1H3,(H,25,26,31)/f/h26H

InChI_3D 1S/C24H24N6O6/c1-34-20-6-2-14-3-7-21(32)29(23(14)27-20)11-10-28-9-8-15-17(12-28)36-24(33)30(15)18-5-4-16-22(25-18)26-19(31)13-35-16/h2-7,15,17H,8-13H2,1H3,(H,25,26,31)/t15-,17+/m1/s1

AuxInfo 1/1/N:22,1,11,2,3,4,12,17,18,24,23,19,16,5,20,6,21,7,14,10,13,9,8,15,25,27,26,30,28,29,32,31,33,36,34,35/F:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;d5;d6;s4;s5;d11;s12;;;s14;;s17;;s17;s19s20;;;s23;d7s9;s8d10;s9s14;s8s13s23;s7s15s20;s18s19s24;d13;d14;d15;s6s16;s15s21;s10s22;s1;s2;s3;s4;s11;s12;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s23;s24;s24;s27;/rC:.8707,-.4993,0;3.4774,9.9501,0;2.8034,9.2036,0;;1.7371,0,0;4.4596,9.7283,0;3.1071,8.2449,0;1.7414,1.0089,0;4.7624,8.768,0;0,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;6.422,9.2912,0;1.4326,7.6169,0;6.1191,10.2516,0;3.4982,6.0109,0;3.4952,5.0103,0;1.7502,5.0153,0;2.6371,6.5193,0;1.7621,6.021,0;-.8705,2.5063,0;2.6154,2.5125,0;2.6183,3.5125,0;4.0849,8.0324,0;.8707,1.5185,0;5.7401,8.5512,0;2.6125,1.5125,0;2.4336,7.5057,0;2.6212,4.5125,0;4.3535,1.4968,0;7.398,9.0735,0;.9376,8.4858,0;5.1344,10.472,0;1.0177,6.6993,0;-.8675,1.5063,0;.8712,-.9993,0;3.3262,10.4267,0;2.3148,9.3097,0;-.4326,-.2506,0;2.6011,-1.0053,0;3.9121,-.2597,0;6.1416,10.7511,0;6.6149,10.3166,0;3.6727,6.4794,0;3.9901,5.9215,0;3.988,5.0952,0;3.6639,4.5396,0;1.5774,4.5461,0;1.2585,5.106,0;2.6332,6.0194,0;1.3035,5.8217,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;3.1154,2.511,0;2.1154,2.514,0;2.1183,3.5139,0;3.1183,3.511,0;5.8898,8.0741,0;

Duplicates CHEMBL5187799_p0;CHEMBL5196912_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187799_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187799_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187799_p0.sdf

Formula	C₂₄H₂₄N₆O₆
MW	492.49
InChIKey	IYTHLOPWMHLKKF-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	65
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	12
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-0.01
logP	1.3716
PSA	128.12
MR	138.133
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.24405
PM7_Total_Energy_ev	-6159.48698
PM7_Electronic_Energy_ev	-54342.17521
PM7_Dipole_Debye	12.27695
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.855
PM7_LUMO_Energy_ev	-1.12
PM7_COSMO_Area_square_ang	462.71
PM7_COSMO_Volue_cubic_ang	546.83
PM7_Electron_Affinity_ev	1.12
PM7_Ionization_Energy_ev	8.855
PM7_Energy_Gap_ev	7.735
PM7_Global_Hardness_ev	3.8675
PM7_Global_Softness_ev	0.2585649644473174
PM7_Chemical_Potential_ev	-4.9875
PM7_Electronigativity_ev	4.9875
PM7_Back_Donation_Energy_ev	-0.966875
PM7_Electrophilicity_ev	3.2159219457013575
OPENEYE_Name	6-[(3~{a}~{S},5~{S},7~{a}~{R})-5-[2-(7-methoxy-2-oxo-1,8-naphthyridin-1-yl)ethyl]-2-oxo-4,6,7,7~{a}-tetrahydro-3~{a}~{H}-oxazolo[5,4-c]pyridin-1-yl]-4~{H}-pyrido[3,2-b][1,4]oxazin-3-one
SMILES	c1cc(nc2c1ccc(=O)n2CCN3CCC4C(C3)OC(=O)N4c5ccc6c(n5)NC(=O)CO6)OC
Canonical_SMILES	COc1ccc2c(n1)n(CCN1CC[C@@H]3[C@H](C1)OC(=O)N3c1ccc3c(n1)NC(=O)CO3)c(=O)cc2
InChI	1/C24H24N6O6/c1-34-20-6-2-14-3-7-21(32)29(23(14)27-20)11-10-28-9-8-15-17(12-28)36-24(33)30(15)18-5-4-16-22(25-18)26-19(31)13-35-16/h2-7,15,17H,8-13H2,1H3,(H,25,26,31)/f/h26H
InChI_3D	1S/C24H24N6O6/c1-34-20-6-2-14-3-7-21(32)29(23(14)27-20)11-10-28-9-8-15-17(12-28)36-24(33)30(15)18-5-4-16-22(25-18)26-19(31)13-35-16/h2-7,15,17H,8-13H2,1H3,(H,25,26,31)/t15-,17+/m1/s1
AuxInfo	1/1/N:22,1,11,2,3,4,12,17,18,24,23,19,16,5,20,6,21,7,14,10,13,9,8,15,25,27,26,30,28,29,32,31,33,36,34,35/F:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;d5;d6;s4;s5;d11;s12;;;s14;;s17;;s17;s19s20;;;s23;d7s9;s8d10;s9s14;s8s13s23;s7s15s20;s18s19s24;d13;d14;d15;s6s16;s15s21;s10s22;s1;s2;s3;s4;s11;s12;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s23;s24;s24;s27;/rC:.8707,-.4993,0;3.4774,9.9501,0;2.8034,9.2036,0;;1.7371,0,0;4.4596,9.7283,0;3.1071,8.2449,0;1.7414,1.0089,0;4.7624,8.768,0;0,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;6.422,9.2912,0;1.4326,7.6169,0;6.1191,10.2516,0;3.4982,6.0109,0;3.4952,5.0103,0;1.7502,5.0153,0;2.6371,6.5193,0;1.7621,6.021,0;-.8705,2.5063,0;2.6154,2.5125,0;2.6183,3.5125,0;4.0849,8.0324,0;.8707,1.5185,0;5.7401,8.5512,0;2.6125,1.5125,0;2.4336,7.5057,0;2.6212,4.5125,0;4.3535,1.4968,0;7.398,9.0735,0;.9376,8.4858,0;5.1344,10.472,0;1.0177,6.6993,0;-.8675,1.5063,0;.8712,-.9993,0;3.3262,10.4267,0;2.3148,9.3097,0;-.4326,-.2506,0;2.6011,-1.0053,0;3.9121,-.2597,0;6.1416,10.7511,0;6.6149,10.3166,0;3.6727,6.4794,0;3.9901,5.9215,0;3.988,5.0952,0;3.6639,4.5396,0;1.5774,4.5461,0;1.2585,5.106,0;2.6332,6.0194,0;1.3035,5.8217,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;3.1154,2.511,0;2.1154,2.514,0;2.1183,3.5139,0;3.1183,3.511,0;5.8898,8.0741,0;
Duplicates	CHEMBL5187799_p0;CHEMBL5196912_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187799_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187799_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187799_p0.sdf