CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195428_p0 (2538149)

Formula C₂₄H₂₅N₇O₆

MW 507.51

InChIKey OLDRFOUKSGQROB-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 67

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 13

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -0.13

logP 1.656

PSA 149.8

MR 136.725

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.22619

PM7_Total_Energy_ev -6359.27701

PM7_Electronic_Energy_ev -56727.83458

PM7_Dipole_Debye 2.84069

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.931

PM7_LUMO_Energy_ev -1.361

PM7_COSMO_Area_square_ang 481.51

PM7_COSMO_Volue_cubic_ang 566.51

PM7_Electron_Affinity_ev 1.361

PM7_Ionization_Energy_ev 8.931

PM7_Energy_Gap_ev 7.57

PM7_Global_Hardness_ev 3.785

PM7_Global_Softness_ev 0.26420079260237783

PM7_Chemical_Potential_ev -5.146

PM7_Electronigativity_ev 5.146

PM7_Back_Donation_Energy_ev -0.94625

PM7_Electrophilicity_ev 3.4981923381770144

OPENEYE_Name 6-[(3~{a}~{S},6~{S},7~{a}~{S})-6-[2-(2-methoxy-7-oxo-pyrido[2,3-d]pyrimidin-8-yl)ethylamino]-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)NCCn5c6c(cnc(n6)OC)ccc5=O

Canonical_SMILES COc1ncc2c(n1)n(CCN[C@H]1CC[C@H]3[C@H](C1)OC(=O)N3c1ccc3c(n1)NC(=O)CO3)c(=O)cc2

InChI 1/C24H25N7O6/c1-35-23-26-11-13-2-7-20(33)30(22(13)29-23)9-8-25-14-3-4-15-17(10-14)37-24(34)31(15)18-6-5-16-21(27-18)28-19(32)12-36-16/h2,5-7,11,14-15,17,25H,3-4,8-10,12H2,1H3,(H,27,28,32)/f/h28H

InChI_3D 1S/C24H25N7O6/c1-35-23-26-11-13-2-7-20(33)30(22(13)29-23)9-8-25-14-3-4-15-17(10-14)37-24(34)31(15)18-6-5-16-21(27-18)28-19(32)12-36-16/h2,5-7,11,14-15,17,25H,3-4,8-10,12H2,1H3,(H,27,28,32)/t14-,15-,17-/m0/s1

AuxInfo 1/1/N:22,10,17,16,1,2,11,24,23,18,3,15,4,20,19,5,21,6,13,12,8,7,9,14,31,25,26,28,27,29,30,33,32,34,37,35,36/F:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s4;d5;;s4;d10;s11;;;s13;;s16;;s16;s17s18;s18s19;;;s23;s3d9;d6s8;d7s9;s8s13;s7s12s23;s6s14s19;s20s24;d12;d13;d14;s5s15;s14s21;s9s22;s1;s2;s3;s10;s11;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s22;s22;s23;s23;s24;s24;s28;s31;/rC:.868,1.5138,0;0,1.0057,0;-5.3731,-7.9279,0;-4.3761,-8.0587,0;1.7374,1.0057,0;;-3.7586,-7.2649,0;1.736,-.0012,0;-5.131,-6.2,0;-4.003,-8.9895,0;-3.0046,-9.1257,0;-2.387,-8.3319,0;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;-4.8932,-4.4844,0;-2.1551,-6.6119,0;-1.5421,-5.8218,0;-5.7475,-6.9946,0;.868,-.4978,0;-4.1401,-6.3388,0;2.6026,-.5032,0;-2.768,-7.4021,0;-.8653,-.5013,0;-.9292,-5.0317,0;-1.3963,-8.4677,0;4.3408,-.5059,0;-1.9954,.8849,0;2.6052,1.5109,0;-2.4586,-.8424,0;-5.5074,-5.2736,0;.8678,2.0138,0;-.4338,1.2544,0;-5.6796,-8.3229,0;-4.3106,-9.3837,0;-2.8158,-9.5887,0;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;-4.4986,-4.7915,0;-5.2878,-4.1773,0;-4.5862,-4.0898,0;-2.5501,-6.3055,0;-1.76,-6.9184,0;-1.1471,-6.1283,0;-1.9372,-5.5153,0;2.6012,-1.0032,0;-.4338,-5.0995,0;

Duplicates CHEMBL5195428_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195428_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195428_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195428_p0.sdf

Formula	C₂₄H₂₅N₇O₆
MW	507.51
InChIKey	OLDRFOUKSGQROB-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	67
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	13
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-0.13
logP	1.656
PSA	149.8
MR	136.725
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.22619
PM7_Total_Energy_ev	-6359.27701
PM7_Electronic_Energy_ev	-56727.83458
PM7_Dipole_Debye	2.84069
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.931
PM7_LUMO_Energy_ev	-1.361
PM7_COSMO_Area_square_ang	481.51
PM7_COSMO_Volue_cubic_ang	566.51
PM7_Electron_Affinity_ev	1.361
PM7_Ionization_Energy_ev	8.931
PM7_Energy_Gap_ev	7.57
PM7_Global_Hardness_ev	3.785
PM7_Global_Softness_ev	0.26420079260237783
PM7_Chemical_Potential_ev	-5.146
PM7_Electronigativity_ev	5.146
PM7_Back_Donation_Energy_ev	-0.94625
PM7_Electrophilicity_ev	3.4981923381770144
OPENEYE_Name	6-[(3~{a}~{S},6~{S},7~{a}~{S})-6-[2-(2-methoxy-7-oxo-pyrido[2,3-d]pyrimidin-8-yl)ethylamino]-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)NCCn5c6c(cnc(n6)OC)ccc5=O
Canonical_SMILES	COc1ncc2c(n1)n(CCN[C@H]1CC[C@H]3[C@H](C1)OC(=O)N3c1ccc3c(n1)NC(=O)CO3)c(=O)cc2
InChI	1/C24H25N7O6/c1-35-23-26-11-13-2-7-20(33)30(22(13)29-23)9-8-25-14-3-4-15-17(10-14)37-24(34)31(15)18-6-5-16-21(27-18)28-19(32)12-36-16/h2,5-7,11,14-15,17,25H,3-4,8-10,12H2,1H3,(H,27,28,32)/f/h28H
InChI_3D	1S/C24H25N7O6/c1-35-23-26-11-13-2-7-20(33)30(22(13)29-23)9-8-25-14-3-4-15-17(10-14)37-24(34)31(15)18-6-5-16-21(27-18)28-19(32)12-36-16/h2,5-7,11,14-15,17,25H,3-4,8-10,12H2,1H3,(H,27,28,32)/t14-,15-,17-/m0/s1
AuxInfo	1/1/N:22,10,17,16,1,2,11,24,23,18,3,15,4,20,19,5,21,6,13,12,8,7,9,14,31,25,26,28,27,29,30,33,32,34,37,35,36/F:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s4;d5;;s4;d10;s11;;;s13;;s16;;s16;s17s18;s18s19;;;s23;s3d9;d6s8;d7s9;s8s13;s7s12s23;s6s14s19;s20s24;d12;d13;d14;s5s15;s14s21;s9s22;s1;s2;s3;s10;s11;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s22;s22;s23;s23;s24;s24;s28;s31;/rC:.868,1.5138,0;0,1.0057,0;-5.3731,-7.9279,0;-4.3761,-8.0587,0;1.7374,1.0057,0;;-3.7586,-7.2649,0;1.736,-.0012,0;-5.131,-6.2,0;-4.003,-8.9895,0;-3.0046,-9.1257,0;-2.387,-8.3319,0;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;-4.8932,-4.4844,0;-2.1551,-6.6119,0;-1.5421,-5.8218,0;-5.7475,-6.9946,0;.868,-.4978,0;-4.1401,-6.3388,0;2.6026,-.5032,0;-2.768,-7.4021,0;-.8653,-.5013,0;-.9292,-5.0317,0;-1.3963,-8.4677,0;4.3408,-.5059,0;-1.9954,.8849,0;2.6052,1.5109,0;-2.4586,-.8424,0;-5.5074,-5.2736,0;.8678,2.0138,0;-.4338,1.2544,0;-5.6796,-8.3229,0;-4.3106,-9.3837,0;-2.8158,-9.5887,0;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;-4.4986,-4.7915,0;-5.2878,-4.1773,0;-4.5862,-4.0898,0;-2.5501,-6.3055,0;-1.76,-6.9184,0;-1.1471,-6.1283,0;-1.9372,-5.5153,0;2.6012,-1.0032,0;-.4338,-5.0995,0;
Duplicates	CHEMBL5195428_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195428_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195428_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195428_p0.sdf