CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195428_p7 (2538150)

Formula C₂₄H₂₆N₇O₆

MW 508.51

InChIKey OLDRFOUKSGQROB-UFGYLOTQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 68

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 13

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -0.13

logP 0.2389

PSA 154.38

MR 137.983

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.11091

PM7_Total_Energy_ev -6366.40034

PM7_Electronic_Energy_ev -56929.18033

PM7_Dipole_Debye 11.89948

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.814

PM7_LUMO_Energy_ev -3.887

PM7_COSMO_Area_square_ang 486.87

PM7_COSMO_Volue_cubic_ang 565.04

PM7_Electron_Affinity_ev 3.887

PM7_Ionization_Energy_ev 10.814

PM7_Energy_Gap_ev 6.927

PM7_Global_Hardness_ev 3.4635

PM7_Global_Softness_ev 0.28872527789808

PM7_Chemical_Potential_ev -7.3505

PM7_Electronigativity_ev 7.3505

PM7_Back_Donation_Energy_ev -0.865875

PM7_Electrophilicity_ev 7.799891764111448

OPENEYE_Name [(3~{a}~{S},6~{S},7~{a}~{S})-2-oxo-3-(3-oxo-4~{H}-pyrido[3,2-b][1,4]oxazin-6-yl)-3~{a},4,5,6,7,7~{a}-hexahydro-1,3-benzoxazol-6-yl]-[2-(2-methoxy-7-oxo-pyrido[2,3-d]pyrimidin-8-yl)ethyl]ammonium

SMILES c1cc(nc2c1OCC(=O)N2)N3C(=O)OC4C3CCC(C4)[NH2+]CCn5c6c(cnc(n6)OC)ccc5=O

Canonical_SMILES COc1ncc2c(n1)n(CC[NH2+][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)/p+1/fC24H26N7O6/h25,28H/q+1

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)/p+1/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:63cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/rC:.868,1.5138,0;0,1.0057,0;2.2886,-8.322,0;1.2931,-8.1799,0;1.7374,1.0057,0;;.9119,-7.2492,0;1.736,-.0012,0;2.5201,-6.5927,0;.6834,-8.976,0;-.3149,-8.8386,0;-.6961,-7.908,0;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;4.1228,-5.9359,0;-.4569,-6.189,0;-.8347,-5.2631,0;2.9002,-7.5239,0;.868,-.4978,0;1.5285,-6.4599,0;2.6026,-.5032,0;-.0791,-7.1149,0;-.8653,-.5013,0;-1.2126,-4.3372,0;-1.6869,-7.7723,0;4.3408,-.5059,0;-1.9954,.8849,0;2.6052,1.5109,0;-2.4586,-.8424,0;3.1318,-5.8017,0;.8678,2.0138,0;-.4338,1.2544,0;2.4775,-8.7849,0;.8736,-9.4384,0;-.6212,-9.2338,0;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;4.0557,-6.4314,0;4.1899,-5.4404,0;4.6183,-6.003,0;.006,-6.0001,0;-.9199,-6.3779,0;-1.2977,-5.452,0;-.3718,-5.0742,0;2.6012,-1.0032,0;-.7496,-4.1483,0;-1.6755,-4.5262,0;

Duplicates CHEMBL5195428_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195428_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195428_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195428_p7.sdf

Formula	C₂₄H₂₆N₇O₆
MW	508.51
InChIKey	OLDRFOUKSGQROB-UFGYLOTQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	68
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	13
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-0.13
logP	0.2389
PSA	154.38
MR	137.983
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.11091
PM7_Total_Energy_ev	-6366.40034
PM7_Electronic_Energy_ev	-56929.18033
PM7_Dipole_Debye	11.89948
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.814
PM7_LUMO_Energy_ev	-3.887
PM7_COSMO_Area_square_ang	486.87
PM7_COSMO_Volue_cubic_ang	565.04
PM7_Electron_Affinity_ev	3.887
PM7_Ionization_Energy_ev	10.814
PM7_Energy_Gap_ev	6.927
PM7_Global_Hardness_ev	3.4635
PM7_Global_Softness_ev	0.28872527789808
PM7_Chemical_Potential_ev	-7.3505
PM7_Electronigativity_ev	7.3505
PM7_Back_Donation_Energy_ev	-0.865875
PM7_Electrophilicity_ev	7.799891764111448
OPENEYE_Name	[(3~{a}~{S},6~{S},7~{a}~{S})-2-oxo-3-(3-oxo-4~{H}-pyrido[3,2-b][1,4]oxazin-6-yl)-3~{a},4,5,6,7,7~{a}-hexahydro-1,3-benzoxazol-6-yl]-[2-(2-methoxy-7-oxo-pyrido[2,3-d]pyrimidin-8-yl)ethyl]ammonium
SMILES	c1cc(nc2c1OCC(=O)N2)N3C(=O)OC4C3CCC(C4)[NH2+]CCn5c6c(cnc(n6)OC)ccc5=O
Canonical_SMILES	COc1ncc2c(n1)n(CC[NH2+][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)/p+1/fC24H26N7O6/h25,28H/q+1
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)/p+1/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:63cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/rC:.868,1.5138,0;0,1.0057,0;2.2886,-8.322,0;1.2931,-8.1799,0;1.7374,1.0057,0;;.9119,-7.2492,0;1.736,-.0012,0;2.5201,-6.5927,0;.6834,-8.976,0;-.3149,-8.8386,0;-.6961,-7.908,0;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;4.1228,-5.9359,0;-.4569,-6.189,0;-.8347,-5.2631,0;2.9002,-7.5239,0;.868,-.4978,0;1.5285,-6.4599,0;2.6026,-.5032,0;-.0791,-7.1149,0;-.8653,-.5013,0;-1.2126,-4.3372,0;-1.6869,-7.7723,0;4.3408,-.5059,0;-1.9954,.8849,0;2.6052,1.5109,0;-2.4586,-.8424,0;3.1318,-5.8017,0;.8678,2.0138,0;-.4338,1.2544,0;2.4775,-8.7849,0;.8736,-9.4384,0;-.6212,-9.2338,0;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;4.0557,-6.4314,0;4.1899,-5.4404,0;4.6183,-6.003,0;.006,-6.0001,0;-.9199,-6.3779,0;-1.2977,-5.452,0;-.3718,-5.0742,0;2.6012,-1.0032,0;-.7496,-4.1483,0;-1.6755,-4.5262,0;
Duplicates	CHEMBL5195428_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195428_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195428_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195428_p7.sdf