CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187799_p7 (2529732)

Formula C₂₄H₂₅N₆O₆

MW 493.5

InChIKey IYTHLOPWMHLKKF-JUEVCXIPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 66

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 12

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -0.01

logP 1.5858

PSA 129.32

MR 139.095

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.73781

PM7_Total_Energy_ev -6166.68909

PM7_Electronic_Energy_ev -54813.61491

PM7_Dipole_Debye 13.18219

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.07

PM7_LUMO_Energy_ev -3.989

PM7_COSMO_Area_square_ang 465.9

PM7_COSMO_Volue_cubic_ang 552.11

PM7_Electron_Affinity_ev 3.989

PM7_Ionization_Energy_ev 11.07

PM7_Energy_Gap_ev 7.081

PM7_Global_Hardness_ev 3.5405

PM7_Global_Softness_ev 0.2824459822059031

PM7_Chemical_Potential_ev -7.5295

PM7_Electronigativity_ev 7.5295

PM7_Back_Donation_Energy_ev -0.885125

PM7_Electrophilicity_ev 8.00640732241209

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-3~{a},4,5,6,7,7~{a}-hexahydrooxazolo[5,4-c]pyridin-5-ium-1-yl]-4~{H}-pyrido[3,2-b][1,4]oxazin-3-one

SMILES c1cc(nc2c1ccc(=O)n2CC[NH+]3CCC4C(C3)OC(=O)N4c5ccc6c(n5)NC(=O)CO6)OC

Canonical_SMILES COc1ccc2c(n1)n(CC[N@@H+]1CC[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)/p+1/fC24H25N6O6/h26,28H/q+1

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)/p+1/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:61cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:.8707,-.4993,0;6.771,8.8817,0;5.7749,8.7421,0;;1.7371,0,0;7.3816,8.081,0;5.3922,7.8121,0;1.7414,1.0089,0;6.9972,7.1504,0;0,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;8.6055,6.486,0;3.7052,8.4057,0;8.9899,7.4168,0;4.2578,5.8482,0;3.6131,5.083,0;2.2785,6.2072,0;3.9241,6.7909,0;2.9332,6.9706,0;-.8705,2.5063,0;2.6154,2.5125,0;2.6183,3.5125,0;6.0055,7.0214,0;.8707,1.5185,0;7.6076,6.3564,0;2.6125,1.5125,0;4.4013,7.6778,0;2.6234,5.2625,0;4.3535,1.4968,0;9.214,5.6925,0;3.8836,9.3896,0;8.3764,8.218,0;2.798,7.9686,0;-.8675,1.5063,0;.8712,-.9993,0;6.9611,9.3442,0;5.4684,9.1372,0;-.4326,-.2506,0;2.6011,-1.0053,0;3.9121,-.2597,0;9.3278,7.7853,0;9.4116,7.1483,0;4.6924,6.0954,0;4.5775,5.4638,0;4.0454,4.8317,0;3.4402,4.6138,0;1.8447,5.9585,0;1.9597,6.5924,0;3.6001,6.4101,0;2.4537,7.1122,0;-.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;7.4161,5.8945,0;2.1309,5.1761,0;

Duplicates CHEMBL5187799_p7;CHEMBL5196912_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187799_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187799_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187799_p7.sdf

Formula	C₂₄H₂₅N₆O₆
MW	493.5
InChIKey	IYTHLOPWMHLKKF-JUEVCXIPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	66
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	12
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-0.01
logP	1.5858
PSA	129.32
MR	139.095
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.73781
PM7_Total_Energy_ev	-6166.68909
PM7_Electronic_Energy_ev	-54813.61491
PM7_Dipole_Debye	13.18219
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.07
PM7_LUMO_Energy_ev	-3.989
PM7_COSMO_Area_square_ang	465.9
PM7_COSMO_Volue_cubic_ang	552.11
PM7_Electron_Affinity_ev	3.989
PM7_Ionization_Energy_ev	11.07
PM7_Energy_Gap_ev	7.081
PM7_Global_Hardness_ev	3.5405
PM7_Global_Softness_ev	0.2824459822059031
PM7_Chemical_Potential_ev	-7.5295
PM7_Electronigativity_ev	7.5295
PM7_Back_Donation_Energy_ev	-0.885125
PM7_Electrophilicity_ev	8.00640732241209
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-3~{a},4,5,6,7,7~{a}-hexahydrooxazolo[5,4-c]pyridin-5-ium-1-yl]-4~{H}-pyrido[3,2-b][1,4]oxazin-3-one
SMILES	c1cc(nc2c1ccc(=O)n2CC[NH+]3CCC4C(C3)OC(=O)N4c5ccc6c(n5)NC(=O)CO6)OC
Canonical_SMILES	COc1ccc2c(n1)n(CC[N@@H+]1CC[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)/p+1/fC24H25N6O6/h26,28H/q+1
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)/p+1/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:61cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:.8707,-.4993,0;6.771,8.8817,0;5.7749,8.7421,0;;1.7371,0,0;7.3816,8.081,0;5.3922,7.8121,0;1.7414,1.0089,0;6.9972,7.1504,0;0,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;8.6055,6.486,0;3.7052,8.4057,0;8.9899,7.4168,0;4.2578,5.8482,0;3.6131,5.083,0;2.2785,6.2072,0;3.9241,6.7909,0;2.9332,6.9706,0;-.8705,2.5063,0;2.6154,2.5125,0;2.6183,3.5125,0;6.0055,7.0214,0;.8707,1.5185,0;7.6076,6.3564,0;2.6125,1.5125,0;4.4013,7.6778,0;2.6234,5.2625,0;4.3535,1.4968,0;9.214,5.6925,0;3.8836,9.3896,0;8.3764,8.218,0;2.798,7.9686,0;-.8675,1.5063,0;.8712,-.9993,0;6.9611,9.3442,0;5.4684,9.1372,0;-.4326,-.2506,0;2.6011,-1.0053,0;3.9121,-.2597,0;9.3278,7.7853,0;9.4116,7.1483,0;4.6924,6.0954,0;4.5775,5.4638,0;4.0454,4.8317,0;3.4402,4.6138,0;1.8447,5.9585,0;1.9597,6.5924,0;3.6001,6.4101,0;2.4537,7.1122,0;-.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;7.4161,5.8945,0;2.1309,5.1761,0;
Duplicates	CHEMBL5187799_p7;CHEMBL5196912_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187799_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187799_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187799_p7.sdf