CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194045_s0_p0 (2536612)

Formula C₂₈H₃₆N₄O₅

MW 508.62

InChIKey MPHRADSGLDMDNB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 78

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 9

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 1.84

logP 3.6534

PSA 106.53

MR 154.332

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.60903

PM7_Total_Energy_ev -6144.91019

PM7_Electronic_Energy_ev -66701.12067

PM7_Dipole_Debye 6.01986

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.318

PM7_LUMO_Energy_ev -0.109

PM7_COSMO_Area_square_ang 435.96

PM7_COSMO_Volue_cubic_ang 608.83

PM7_Electron_Affinity_ev 0.109

PM7_Ionization_Energy_ev 8.318

PM7_Energy_Gap_ev 8.209

PM7_Global_Hardness_ev 4.1045

PM7_Global_Softness_ev 0.24363503471799244

PM7_Chemical_Potential_ev -4.2135

PM7_Electronigativity_ev 4.2135

PM7_Back_Donation_Energy_ev -1.026125

PM7_Electrophilicity_ev 2.162697313923742

OPENEYE_Name 2-[(1~{R})-2-[(1~{S},4~{a}~{S},8~{a}~{S})-3,4,4~{a},5,6,7,8,8~{a}-octahydro-2~{H}-1,8-naphthyridin-1-yl]-1-methyl-ethoxy]-1-[(4~{b}~{S},10~{b}~{S})-2,8-dihydroxy-4~{b},5,10~{b},11-tetrahydrochromeno[4,3-c]cinnolin-6-yl]ethanone

SMILES c1cc(cc2c1C3COc4cc(ccc4C3NN2C(=O)COC(C)CN5CCCC6C5NCCC6)O)O

Canonical_SMILES C[C@H](CN1CCC[C@H]2[C@H]1NCCC2)OCC(=O)N1N[C@H]2[C@H](c3c1cc(O)cc3)COc1c2ccc(c1)O

InChI 1/C28H36N4O5/c1-17(14-31-11-3-5-18-4-2-10-29-28(18)31)36-16-26(35)32-24-12-19(33)6-8-21(24)23-15-37-25-13-20(34)7-9-22(25)27(23)30-32/h6-9,12-13,17-18,23,27-30,33-34H,2-5,10-11,14-16H2,1H3

InChI_3D 1S/C28H36N4O5/c1-17(14-31-11-3-5-18-4-2-10-29-28(18)31)36-16-26(35)32-24-12-19(33)6-8-21(24)23-15-37-25-13-20(34)7-9-22(25)27(23)30-32/h6-9,12-13,17-18,23,27-30,33-34H,2-5,10-11,14-16H2,1H3/t17-,18+,23+,27-,28+/m1/s1

AuxInfo 1/0/N:25,14,15,16,17,3,4,1,2,18,19,5,6,27,20,26,28,23,11,12,7,8,21,9,10,13,22,24,29,30,32,31,35,36,33,37,34/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s6d8;s3d5;s4d6;;;;s14;s15;s14;s15;;s7s20;s8s21;s16s17;s23;;s13;;s25s27;s18s24;s22;s9s13s30;s19s24s27;d13;s10s20;s11;s12;s26s28;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s27;s27;s28;s29;s30;s35;s36;/rC:.8755,1.5228,0;5.2358,1.0428,0;.0014,1.016,0;6.1038,1.5495,0;.8777,-.5071,0;5.2235,3.0515,0;1.7541,1.0205,0;4.3646,1.54,0;1.755,.0051,0;4.3609,2.5455,0;;6.0953,2.5587,0;2.6356,-1.4996,0;5.7448,-7.3455,0;2.7283,-5.6092,0;4.7411,-7.3418,0;3.2378,-6.4792,0;6.2499,-6.4722,0;3.2296,-4.7339,0;2.6175,2.5304,0;2.6265,1.5291,0;3.5013,1.0306,0;4.2411,-6.4758,0;4.7425,-5.6003,0;5.7351,-2.127,0;3.5027,-1.9978,0;4.7387,-3.8611,0;5.2369,-2.9941,0;5.7514,-5.5951,0;3.5115,.0098,0;2.6335,-.4996,0;4.2406,-4.7282,0;1.7707,-2.0014,0;3.4803,3.0415,0;-.8664,-.4993,0;6.9569,3.0663,0;4.3698,-2.4959,0;.874,2.0228,0;5.2382,.5428,0;-.4317,1.2659,0;6.5385,1.3024,0;.8788,-1.0071,0;5.2195,3.5515,0;5.6566,-7.8377,0;6.2143,-7.5174,0;2.3439,-5.2895,0;2.347,-5.9327,0;4.271,-7.5122,0;4.8267,-7.8344,0;2.7688,-6.6527,0;3.3267,-6.9712,0;6.632,-6.7946,0;6.6345,-6.1526,0;3.314,-4.2411,0;2.759,-4.5649,0;2.126,2.4388,0;2.4416,2.9984,0;3.0577,1.7823,0;3.9367,.7848,0;4.7411,-6.4749,0;4.9917,-5.1668,0;5.3015,-1.8779,0;6.1686,-2.376,0;5.9841,-1.6934,0;3.2536,-2.4313,0;3.7518,-1.5642,0;4.3052,-3.6121,0;5.1723,-4.1102,0;5.6704,-3.2431,0;6.0017,-5.1623,0;3.946,-.2376,0;-1.2992,-.2489,0;6.9525,3.5663,0;

Duplicates CHEMBL5194045_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194045_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194045_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194045_s0_p0.sdf

Formula	C₂₈H₃₆N₄O₅
MW	508.62
InChIKey	MPHRADSGLDMDNB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	78
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	9
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	1.84
logP	3.6534
PSA	106.53
MR	154.332
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.60903
PM7_Total_Energy_ev	-6144.91019
PM7_Electronic_Energy_ev	-66701.12067
PM7_Dipole_Debye	6.01986
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.318
PM7_LUMO_Energy_ev	-0.109
PM7_COSMO_Area_square_ang	435.96
PM7_COSMO_Volue_cubic_ang	608.83
PM7_Electron_Affinity_ev	0.109
PM7_Ionization_Energy_ev	8.318
PM7_Energy_Gap_ev	8.209
PM7_Global_Hardness_ev	4.1045
PM7_Global_Softness_ev	0.24363503471799244
PM7_Chemical_Potential_ev	-4.2135
PM7_Electronigativity_ev	4.2135
PM7_Back_Donation_Energy_ev	-1.026125
PM7_Electrophilicity_ev	2.162697313923742
OPENEYE_Name	2-[(1~{R})-2-[(1~{S},4~{a}~{S},8~{a}~{S})-3,4,4~{a},5,6,7,8,8~{a}-octahydro-2~{H}-1,8-naphthyridin-1-yl]-1-methyl-ethoxy]-1-[(4~{b}~{S},10~{b}~{S})-2,8-dihydroxy-4~{b},5,10~{b},11-tetrahydrochromeno[4,3-c]cinnolin-6-yl]ethanone
SMILES	c1cc(cc2c1C3COc4cc(ccc4C3NN2C(=O)COC(C)CN5CCCC6C5NCCC6)O)O
Canonical_SMILES	C[C@H](CN1CCC[C@H]2[C@H]1NCCC2)OCC(=O)N1N[C@H]2[C@H](c3c1cc(O)cc3)COc1c2ccc(c1)O
InChI	1/C28H36N4O5/c1-17(14-31-11-3-5-18-4-2-10-29-28(18)31)36-16-26(35)32-24-12-19(33)6-8-21(24)23-15-37-25-13-20(34)7-9-22(25)27(23)30-32/h6-9,12-13,17-18,23,27-30,33-34H,2-5,10-11,14-16H2,1H3
InChI_3D	1S/C28H36N4O5/c1-17(14-31-11-3-5-18-4-2-10-29-28(18)31)36-16-26(35)32-24-12-19(33)6-8-21(24)23-15-37-25-13-20(34)7-9-22(25)27(23)30-32/h6-9,12-13,17-18,23,27-30,33-34H,2-5,10-11,14-16H2,1H3/t17-,18+,23+,27-,28+/m1/s1
AuxInfo	1/0/N:25,14,15,16,17,3,4,1,2,18,19,5,6,27,20,26,28,23,11,12,7,8,21,9,10,13,22,24,29,30,32,31,35,36,33,37,34/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s6d8;s3d5;s4d6;;;;s14;s15;s14;s15;;s7s20;s8s21;s16s17;s23;;s13;;s25s27;s18s24;s22;s9s13s30;s19s24s27;d13;s10s20;s11;s12;s26s28;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s27;s27;s28;s29;s30;s35;s36;/rC:.8755,1.5228,0;5.2358,1.0428,0;.0014,1.016,0;6.1038,1.5495,0;.8777,-.5071,0;5.2235,3.0515,0;1.7541,1.0205,0;4.3646,1.54,0;1.755,.0051,0;4.3609,2.5455,0;;6.0953,2.5587,0;2.6356,-1.4996,0;5.7448,-7.3455,0;2.7283,-5.6092,0;4.7411,-7.3418,0;3.2378,-6.4792,0;6.2499,-6.4722,0;3.2296,-4.7339,0;2.6175,2.5304,0;2.6265,1.5291,0;3.5013,1.0306,0;4.2411,-6.4758,0;4.7425,-5.6003,0;5.7351,-2.127,0;3.5027,-1.9978,0;4.7387,-3.8611,0;5.2369,-2.9941,0;5.7514,-5.5951,0;3.5115,.0098,0;2.6335,-.4996,0;4.2406,-4.7282,0;1.7707,-2.0014,0;3.4803,3.0415,0;-.8664,-.4993,0;6.9569,3.0663,0;4.3698,-2.4959,0;.874,2.0228,0;5.2382,.5428,0;-.4317,1.2659,0;6.5385,1.3024,0;.8788,-1.0071,0;5.2195,3.5515,0;5.6566,-7.8377,0;6.2143,-7.5174,0;2.3439,-5.2895,0;2.347,-5.9327,0;4.271,-7.5122,0;4.8267,-7.8344,0;2.7688,-6.6527,0;3.3267,-6.9712,0;6.632,-6.7946,0;6.6345,-6.1526,0;3.314,-4.2411,0;2.759,-4.5649,0;2.126,2.4388,0;2.4416,2.9984,0;3.0577,1.7823,0;3.9367,.7848,0;4.7411,-6.4749,0;4.9917,-5.1668,0;5.3015,-1.8779,0;6.1686,-2.376,0;5.9841,-1.6934,0;3.2536,-2.4313,0;3.7518,-1.5642,0;4.3052,-3.6121,0;5.1723,-4.1102,0;5.6704,-3.2431,0;6.0017,-5.1623,0;3.946,-.2376,0;-1.2992,-.2489,0;6.9525,3.5663,0;
Duplicates	CHEMBL5194045_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194045_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194045_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194045_s0_p0.sdf