CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198597_p0 (2541522)

Formula C₂₆H₂₈N₆O₆

MW 520.54

InChIKey PVCLTSIILIOCFZ-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 38

Number_Rings 6

Number_Bonds 71

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 12

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 1.03

logP 2.6511

PSA 136.91

MR 143.737

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.64283

PM7_Total_Energy_ev -6459.36659

PM7_Electronic_Energy_ev -58318.38161

PM7_Dipole_Debye 6.13309

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.832

PM7_LUMO_Energy_ev -1.1

PM7_COSMO_Area_square_ang 502.8

PM7_COSMO_Volue_cubic_ang 586.71

PM7_Electron_Affinity_ev 1.1

PM7_Ionization_Energy_ev 8.832

PM7_Energy_Gap_ev 7.732

PM7_Global_Hardness_ev 3.866

PM7_Global_Softness_ev 0.2586652871184687

PM7_Chemical_Potential_ev -4.966

PM7_Electronigativity_ev 4.966

PM7_Back_Donation_Energy_ev -0.9665

PM7_Electrophilicity_ev 3.1894924987066737

OPENEYE_Name 6-[(3~{a}~{S},6~{S},7~{a}~{S})-6-[3-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)propylamino]-2-oxo-3~{a},4,5,6,7,7~{a}-hexahydro-1,3-benzoxazol-3-yl]-4~{H}-pyrido[3,2-b][1,4]oxazin-3-one

SMILES c1cc(nc2c1OCC(=O)N2)N3C(=O)OC4C3CCC(C4)NCCCn5c6cc(cnc6ccc5=O)OC

Canonical_SMILES COc1cnc2c(c1)n(CCCN[C@H]1CC[C@H]3[C@H](C1)OC(=O)N3c1ccc3c(n1)NC(=O)CO3)c(=O)cc2

InChI 1/C26H28N6O6/c1-36-16-12-19-17(28-13-16)4-8-24(34)31(19)10-2-9-27-15-3-5-18-21(11-15)38-26(35)32(18)22-7-6-20-25(29-22)30-23(33)14-37-20/h4,6-8,12-13,15,18,21,27H,2-3,5,9-11,14H2,1H3,(H,29,30,33)/f/h30H

InChI_3D 1S/C26H28N6O6/c1-36-16-12-19-17(28-13-16)4-8-24(34)31(19)10-2-9-27-15-3-5-18-21(11-15)38-26(35)32(18)22-7-6-20-25(29-22)30-23(33)14-37-20/h4,6-8,12-13,15,18,21,27H,2-3,5,9-11,14H2,1H3,(H,29,30,33)/t15-,18-,21-/m0/s1

AuxInfo 1/1/N:23,24,18,11,17,1,2,12,26,25,19,3,4,16,21,7,8,20,5,6,22,9,14,13,10,15,32,27,28,29,30,31,34,33,35,38,36,37/F:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1;s3d4;s5;s2;d6;s8;d11;s12;;;s14;;s17;;s17;s18s19;s19s20;;;s24;s24;s4d8;d9s10;s10s14;s5s13s25;s9s15s20;s21s26;d13;d14;d15;s6s16;s15s22;s7s23;s1;s2;s3;s4;s11;s12;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s29;s32;/rC:.868,1.5138,0;0,1.0057,0;-4.7566,-7.1239,0;-6.3734,-7.7947,0;-4.3783,-8.0591,0;1.7374,1.0057,0;-5.7573,-6.9958,0;-4.9977,-8.8554,0;;1.736,-.0012,0;-4.6198,-9.7849,0;-3.6215,-9.9258,0;-3.0022,-9.1296,0;3.4761,-.0036,0;-1.786,-.093,0;3.4774,1.0034,0;-.3018,-2.2478,0;-.6069,-3.2008,0;-2.2688,-2.669,0;-.9692,-1.503,0;-1.5904,-3.4114,0;-1.9538,-1.7138,0;-7.1321,-5.9422,0;-2.1551,-6.6119,0;-2.768,-7.4021,0;-1.5421,-5.8218,0;-5.9887,-8.7218,0;.868,-.4978,0;2.6026,-.5032,0;-3.3809,-8.1922,0;-.8653,-.5013,0;-.9292,-5.0317,0;-2.0118,-9.2677,0;4.3408,-.5059,0;-1.9954,.8849,0;2.6052,1.5109,0;-2.4586,-.8424,0;-6.1406,-6.0721,0;.8678,2.0138,0;-.4338,1.2544,0;-4.4513,-6.7279,0;-6.869,-7.729,0;-4.9274,-10.1791,0;-3.4339,-10.3892,0;3.6497,1.4728,0;3.9696,.9156,0;.0061,-1.8538,0;.1401,-2.4816,0;-.1115,-3.2687,0;-.5882,-3.7004,0;-2.5753,-3.064,0;-2.7102,-2.434,0;-1.1239,-1.9785,0;-2.013,-3.6786,0;-2.4512,-1.7654,0;-7.197,-6.438,0;-7.0671,-5.4464,0;-7.6279,-5.8772,0;-1.76,-6.9184,0;-2.5501,-6.3055,0;-2.3729,-7.7085,0;-3.1631,-7.0956,0;-1.1471,-6.1283,0;-1.9372,-5.5153,0;2.6012,-1.0032,0;-.4338,-5.0995,0;

Duplicates CHEMBL5198597_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198597_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198597_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198597_p0.sdf

Formula	C₂₆H₂₈N₆O₆
MW	520.54
InChIKey	PVCLTSIILIOCFZ-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	38
Number_Rings	6
Number_Bonds	71
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	12
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	1.03
logP	2.6511
PSA	136.91
MR	143.737
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.64283
PM7_Total_Energy_ev	-6459.36659
PM7_Electronic_Energy_ev	-58318.38161
PM7_Dipole_Debye	6.13309
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.832
PM7_LUMO_Energy_ev	-1.1
PM7_COSMO_Area_square_ang	502.8
PM7_COSMO_Volue_cubic_ang	586.71
PM7_Electron_Affinity_ev	1.1
PM7_Ionization_Energy_ev	8.832
PM7_Energy_Gap_ev	7.732
PM7_Global_Hardness_ev	3.866
PM7_Global_Softness_ev	0.2586652871184687
PM7_Chemical_Potential_ev	-4.966
PM7_Electronigativity_ev	4.966
PM7_Back_Donation_Energy_ev	-0.9665
PM7_Electrophilicity_ev	3.1894924987066737
OPENEYE_Name	6-[(3~{a}~{S},6~{S},7~{a}~{S})-6-[3-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)propylamino]-2-oxo-3~{a},4,5,6,7,7~{a}-hexahydro-1,3-benzoxazol-3-yl]-4~{H}-pyrido[3,2-b][1,4]oxazin-3-one
SMILES	c1cc(nc2c1OCC(=O)N2)N3C(=O)OC4C3CCC(C4)NCCCn5c6cc(cnc6ccc5=O)OC
Canonical_SMILES	COc1cnc2c(c1)n(CCCN[C@H]1CC[C@H]3[C@H](C1)OC(=O)N3c1ccc3c(n1)NC(=O)CO3)c(=O)cc2
InChI	1/C26H28N6O6/c1-36-16-12-19-17(28-13-16)4-8-24(34)31(19)10-2-9-27-15-3-5-18-21(11-15)38-26(35)32(18)22-7-6-20-25(29-22)30-23(33)14-37-20/h4,6-8,12-13,15,18,21,27H,2-3,5,9-11,14H2,1H3,(H,29,30,33)/f/h30H
InChI_3D	1S/C26H28N6O6/c1-36-16-12-19-17(28-13-16)4-8-24(34)31(19)10-2-9-27-15-3-5-18-21(11-15)38-26(35)32(18)22-7-6-20-25(29-22)30-23(33)14-37-20/h4,6-8,12-13,15,18,21,27H,2-3,5,9-11,14H2,1H3,(H,29,30,33)/t15-,18-,21-/m0/s1
AuxInfo	1/1/N:23,24,18,11,17,1,2,12,26,25,19,3,4,16,21,7,8,20,5,6,22,9,14,13,10,15,32,27,28,29,30,31,34,33,35,38,36,37/F:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1;s3d4;s5;s2;d6;s8;d11;s12;;;s14;;s17;;s17;s18s19;s19s20;;;s24;s24;s4d8;d9s10;s10s14;s5s13s25;s9s15s20;s21s26;d13;d14;d15;s6s16;s15s22;s7s23;s1;s2;s3;s4;s11;s12;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s29;s32;/rC:.868,1.5138,0;0,1.0057,0;-4.7566,-7.1239,0;-6.3734,-7.7947,0;-4.3783,-8.0591,0;1.7374,1.0057,0;-5.7573,-6.9958,0;-4.9977,-8.8554,0;;1.736,-.0012,0;-4.6198,-9.7849,0;-3.6215,-9.9258,0;-3.0022,-9.1296,0;3.4761,-.0036,0;-1.786,-.093,0;3.4774,1.0034,0;-.3018,-2.2478,0;-.6069,-3.2008,0;-2.2688,-2.669,0;-.9692,-1.503,0;-1.5904,-3.4114,0;-1.9538,-1.7138,0;-7.1321,-5.9422,0;-2.1551,-6.6119,0;-2.768,-7.4021,0;-1.5421,-5.8218,0;-5.9887,-8.7218,0;.868,-.4978,0;2.6026,-.5032,0;-3.3809,-8.1922,0;-.8653,-.5013,0;-.9292,-5.0317,0;-2.0118,-9.2677,0;4.3408,-.5059,0;-1.9954,.8849,0;2.6052,1.5109,0;-2.4586,-.8424,0;-6.1406,-6.0721,0;.8678,2.0138,0;-.4338,1.2544,0;-4.4513,-6.7279,0;-6.869,-7.729,0;-4.9274,-10.1791,0;-3.4339,-10.3892,0;3.6497,1.4728,0;3.9696,.9156,0;.0061,-1.8538,0;.1401,-2.4816,0;-.1115,-3.2687,0;-.5882,-3.7004,0;-2.5753,-3.064,0;-2.7102,-2.434,0;-1.1239,-1.9785,0;-2.013,-3.6786,0;-2.4512,-1.7654,0;-7.197,-6.438,0;-7.0671,-5.4464,0;-7.6279,-5.8772,0;-1.76,-6.9184,0;-2.5501,-6.3055,0;-2.3729,-7.7085,0;-3.1631,-7.0956,0;-1.1471,-6.1283,0;-1.9372,-5.5153,0;2.6012,-1.0032,0;-.4338,-5.0995,0;
Duplicates	CHEMBL5198597_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198597_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198597_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198597_p0.sdf