CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188163_p7 (2530114)

Formula C₂₇H₃₁N₆O₆

MW 535.58

InChIKey FUJKLFVVGBFGGQ-KXZDVPITNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 75

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 12

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 1.65

logP 1.6225

PSA 141.49

MR 149.84

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.92286

PM7_Total_Energy_ev -6617.02015

PM7_Electronic_Energy_ev -62241.17541

PM7_Dipole_Debye 12.61919

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.714

PM7_LUMO_Energy_ev -3.878

PM7_COSMO_Area_square_ang 519.66

PM7_COSMO_Volue_cubic_ang 618.72

PM7_Electron_Affinity_ev 3.878

PM7_Ionization_Energy_ev 10.714

PM7_Energy_Gap_ev 6.836

PM7_Global_Hardness_ev 3.418

PM7_Global_Softness_ev 0.29256875365710944

PM7_Chemical_Potential_ev -7.296

PM7_Electronigativity_ev 7.296

PM7_Back_Donation_Energy_ev -0.8545

PM7_Electrophilicity_ev 7.786953774136922

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

SMILES c1cc(nc2c1ccc(=O)n2CC[NH2+]C3CCC4C(C3)OC(=O)N4c5ccc6c(n5)NC(=O)C(O6)(C)C)OC

Canonical_SMILES COc1ccc2c(n1)n(CC[NH2+][C@H]1CC[C@H]3[C@H](C1)OC(=O)N3c1ccc3c(n1)NC(=O)C(O3)(C)C)c(=O)cc2

InChI 1/C27H30N6O6/c1-27(2)25(35)31-23-18(39-27)8-9-20(29-23)33-17-7-6-16(14-19(17)38-26(33)36)28-12-13-32-22(34)11-5-15-4-10-21(37-3)30-24(15)32/h4-5,8-11,16-17,19,28H,6-7,12-14H2,1-3H3,(H,29,31,35)/p+1/fC27H31N6O6/h28,31H/q+1

InChI_3D 1S/C27H30N6O6/c1-27(2)25(35)31-23-18(39-27)8-9-20(29-23)33-17-7-6-16(14-19(17)38-26(33)36)28-12-13-32-22(34)11-5-15-4-10-21(37-3)30-24(15)32/h4-5,8-11,16-17,19,28H,6-7,12-14H2,1-3H3,(H,29,31,35)/p+1/t16-,17-,19-/m0/s1

AuxInfo 1/1/N:23,24,25,1,11,17,16,2,3,4,12,27,26,18,5,20,19,6,21,7,10,13,9,8,14,15,22,33,28,29,30,31,32,34,35,36,39,38,37/E:(1,2)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;d5;d6;s4;s5;d11;s12;;;;s16;;s16;s17s18;s18s19;s14;s22;s22;;;s26;d7s9;s8d10;s9s14;s8s13s26;s7s15s19;s20s27;d13;d14;d15;s6s22;s15s21;s10s25;s1;s2;s3;s4;s11;s12;s16;s16;s17;s17;s18;s18;s19;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s30;s33;s33;/rC:.8707,-.4993,0;6.7739,9.8817,0;5.7778,9.7421,0;;1.7371,0,0;7.3845,9.081,0;5.3951,8.8121,0;1.7414,1.0089,0;7.0001,8.1504,0;0,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;8.6084,7.486,0;3.7081,9.4057,0;4.2607,6.8482,0;3.616,6.083,0;2.2814,7.2072,0;3.927,7.7909,0;2.6263,6.2625,0;2.9361,7.9706,0;8.9928,8.4168,0;10.1755,9.7066,0;10.469,7.4771,0;-.8705,2.5063,0;2.6154,2.5125,0;2.6183,3.5125,0;6.0084,8.0214,0;.8707,1.5185,0;7.6105,7.3564,0;2.6125,1.5125,0;4.4042,8.6778,0;2.6212,4.5125,0;4.3535,1.4968,0;9.2169,6.6925,0;3.8865,10.3896,0;8.3793,9.218,0;2.801,8.9686,0;-.8675,1.5063,0;.8712,-.9993,0;6.964,10.3442,0;5.4713,10.1372,0;-.4326,-.2506,0;2.6011,-1.0053,0;3.9121,-.2597,0;4.6953,7.0954,0;4.5805,6.4638,0;4.0483,5.8317,0;3.4431,5.6138,0;1.8477,6.9585,0;1.9626,7.5924,0;3.603,7.4101,0;2.1339,6.1761,0;2.4566,8.1122,0;9.807,10.0446,0;10.544,9.3687,0;10.5134,10.0752,0;10.7375,7.8989,0;10.2005,7.0553,0;10.8908,7.2086,0;-.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;7.419,6.8945,0;3.1212,4.511,0;2.1212,4.5139,0;

Duplicates CHEMBL5188163_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188163_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188163_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188163_p7.sdf

Formula	C₂₇H₃₁N₆O₆
MW	535.58
InChIKey	FUJKLFVVGBFGGQ-KXZDVPITNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	75
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	12
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	1.65
logP	1.6225
PSA	141.49
MR	149.84
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.92286
PM7_Total_Energy_ev	-6617.02015
PM7_Electronic_Energy_ev	-62241.17541
PM7_Dipole_Debye	12.61919
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.714
PM7_LUMO_Energy_ev	-3.878
PM7_COSMO_Area_square_ang	519.66
PM7_COSMO_Volue_cubic_ang	618.72
PM7_Electron_Affinity_ev	3.878
PM7_Ionization_Energy_ev	10.714
PM7_Energy_Gap_ev	6.836
PM7_Global_Hardness_ev	3.418
PM7_Global_Softness_ev	0.29256875365710944
PM7_Chemical_Potential_ev	-7.296
PM7_Electronigativity_ev	7.296
PM7_Back_Donation_Energy_ev	-0.8545
PM7_Electrophilicity_ev	7.786953774136922
OPENEYE_Name	[(3~{a}~{S},6~{S},7~{a}~{S})-3-(2,2-dimethyl-3-oxo-4~{H}-pyrido[3,2-b][1,4]oxazin-6-yl)-2-oxo-3~{a},4,5,6,7,7~{a}-hexahydro-1,3-benzoxazol-6-yl]-[2-(7-methoxy-2-oxo-1,8-naphthyridin-1-yl)ethyl]ammonium
SMILES	c1cc(nc2c1ccc(=O)n2CC[NH2+]C3CCC4C(C3)OC(=O)N4c5ccc6c(n5)NC(=O)C(O6)(C)C)OC
Canonical_SMILES	COc1ccc2c(n1)n(CC[NH2+][C@H]1CC[C@H]3[C@H](C1)OC(=O)N3c1ccc3c(n1)NC(=O)C(O3)(C)C)c(=O)cc2
InChI	1/C27H30N6O6/c1-27(2)25(35)31-23-18(39-27)8-9-20(29-23)33-17-7-6-16(14-19(17)38-26(33)36)28-12-13-32-22(34)11-5-15-4-10-21(37-3)30-24(15)32/h4-5,8-11,16-17,19,28H,6-7,12-14H2,1-3H3,(H,29,31,35)/p+1/fC27H31N6O6/h28,31H/q+1
InChI_3D	1S/C27H30N6O6/c1-27(2)25(35)31-23-18(39-27)8-9-20(29-23)33-17-7-6-16(14-19(17)38-26(33)36)28-12-13-32-22(34)11-5-15-4-10-21(37-3)30-24(15)32/h4-5,8-11,16-17,19,28H,6-7,12-14H2,1-3H3,(H,29,31,35)/p+1/t16-,17-,19-/m0/s1
AuxInfo	1/1/N:23,24,25,1,11,17,16,2,3,4,12,27,26,18,5,20,19,6,21,7,10,13,9,8,14,15,22,33,28,29,30,31,32,34,35,36,39,38,37/E:(1,2)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;d5;d6;s4;s5;d11;s12;;;;s16;;s16;s17s18;s18s19;s14;s22;s22;;;s26;d7s9;s8d10;s9s14;s8s13s26;s7s15s19;s20s27;d13;d14;d15;s6s22;s15s21;s10s25;s1;s2;s3;s4;s11;s12;s16;s16;s17;s17;s18;s18;s19;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s30;s33;s33;/rC:.8707,-.4993,0;6.7739,9.8817,0;5.7778,9.7421,0;;1.7371,0,0;7.3845,9.081,0;5.3951,8.8121,0;1.7414,1.0089,0;7.0001,8.1504,0;0,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;8.6084,7.486,0;3.7081,9.4057,0;4.2607,6.8482,0;3.616,6.083,0;2.2814,7.2072,0;3.927,7.7909,0;2.6263,6.2625,0;2.9361,7.9706,0;8.9928,8.4168,0;10.1755,9.7066,0;10.469,7.4771,0;-.8705,2.5063,0;2.6154,2.5125,0;2.6183,3.5125,0;6.0084,8.0214,0;.8707,1.5185,0;7.6105,7.3564,0;2.6125,1.5125,0;4.4042,8.6778,0;2.6212,4.5125,0;4.3535,1.4968,0;9.2169,6.6925,0;3.8865,10.3896,0;8.3793,9.218,0;2.801,8.9686,0;-.8675,1.5063,0;.8712,-.9993,0;6.964,10.3442,0;5.4713,10.1372,0;-.4326,-.2506,0;2.6011,-1.0053,0;3.9121,-.2597,0;4.6953,7.0954,0;4.5805,6.4638,0;4.0483,5.8317,0;3.4431,5.6138,0;1.8477,6.9585,0;1.9626,7.5924,0;3.603,7.4101,0;2.1339,6.1761,0;2.4566,8.1122,0;9.807,10.0446,0;10.544,9.3687,0;10.5134,10.0752,0;10.7375,7.8989,0;10.2005,7.0553,0;10.8908,7.2086,0;-.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;7.419,6.8945,0;3.1212,4.511,0;2.1212,4.5139,0;
Duplicates	CHEMBL5188163_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188163_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188163_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188163_p7.sdf