CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194045_s0_p7 (2536613)

Formula C₂₈H₃₇N₄O₅

MW 509.62

InChIKey MPHRADSGLDMDNB-VIXSZFAONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 74

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 79

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 9

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 1.84

logP 3.8676

PSA 107.73

MR 155.295

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.52179

PM7_Total_Energy_ev -6152.81964

PM7_Electronic_Energy_ev -66256.74679

PM7_Dipole_Debye 14.86816

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.934

PM7_LUMO_Energy_ev -3.099

PM7_COSMO_Area_square_ang 457.84

PM7_COSMO_Volue_cubic_ang 611.86

PM7_Electron_Affinity_ev 3.099

PM7_Ionization_Energy_ev 10.934

PM7_Energy_Gap_ev 7.835

PM7_Global_Hardness_ev 3.9175

PM7_Global_Softness_ev 0.2552648372686662

PM7_Chemical_Potential_ev -7.0165

PM7_Electronigativity_ev 7.0165

PM7_Back_Donation_Energy_ev -0.979375

PM7_Electrophilicity_ev 6.283506349712827

OPENEYE_Name 2-[(1~{R})-2-[(1~{S},4~{a}~{S},8~{a}~{S})-1,2,3,4,4~{a},5,6,7,8,8~{a}-decahydro-1,8-naphthyridin-1-ium-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)C[NH+]5CCCC6C5NCCC6)O)O

Canonical_SMILES C[C@H](C[N@@H+]1CCC[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/p+1/fC28H37N4O5/h31H/q+1

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/p+1/t17-,18+,23+,27-,28+/m1/s1

AuxInfo 1/1/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/F:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;/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;7.0764,-5.763,0;3.6503,-6.3759,0;6.3059,-6.4062,0;4.6002,-6.7138,0;6.9009,-4.7695,0;3.4705,-5.3833,0;2.6175,2.5304,0;2.6265,1.5291,0;3.5013,1.0306,0;5.3658,-6.0653,0;5.186,-5.0726,0;5.7351,-2.127,0;3.5027,-1.9978,0;4.7387,-3.8611,0;5.2369,-2.9941,0;5.9548,-4.4192,0;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;7.3258,-6.1964,0;7.5464,-5.5923,0;3.1503,-6.3787,0;3.5667,-6.8689,0;6.0559,-6.8392,0;6.6885,-6.7281,0;4.353,-7.1484,0;4.985,-7.033,0;7.4009,-4.7703,0;6.9894,-4.2774,0;3.2179,-4.9519,0;3.0016,-5.5569,0;2.126,2.4388,0;2.4416,2.9984,0;3.0577,1.7823,0;3.9367,.7848,0;5.7479,-5.7428,0;4.8037,-5.3948,0;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;5.8678,-3.9268,0;3.946,-.2376,0;-1.2992,-.2489,0;6.9525,3.5663,0;3.8561,-4.4086,0;

Duplicates CHEMBL5194045_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194045_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194045_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194045_s0_p7.sdf

Formula	C₂₈H₃₇N₄O₅
MW	509.62
InChIKey	MPHRADSGLDMDNB-VIXSZFAONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	74
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	79
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	9
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	1.84
logP	3.8676
PSA	107.73
MR	155.295
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.52179
PM7_Total_Energy_ev	-6152.81964
PM7_Electronic_Energy_ev	-66256.74679
PM7_Dipole_Debye	14.86816
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.934
PM7_LUMO_Energy_ev	-3.099
PM7_COSMO_Area_square_ang	457.84
PM7_COSMO_Volue_cubic_ang	611.86
PM7_Electron_Affinity_ev	3.099
PM7_Ionization_Energy_ev	10.934
PM7_Energy_Gap_ev	7.835
PM7_Global_Hardness_ev	3.9175
PM7_Global_Softness_ev	0.2552648372686662
PM7_Chemical_Potential_ev	-7.0165
PM7_Electronigativity_ev	7.0165
PM7_Back_Donation_Energy_ev	-0.979375
PM7_Electrophilicity_ev	6.283506349712827
OPENEYE_Name	2-[(1~{R})-2-[(1~{S},4~{a}~{S},8~{a}~{S})-1,2,3,4,4~{a},5,6,7,8,8~{a}-decahydro-1,8-naphthyridin-1-ium-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)C[NH+]5CCCC6C5NCCC6)O)O
Canonical_SMILES	C[C@H](C[N@@H+]1CCC[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/p+1/fC28H37N4O5/h31H/q+1
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/p+1/t17-,18+,23+,27-,28+/m1/s1
AuxInfo	1/1/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/F:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;/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;7.0764,-5.763,0;3.6503,-6.3759,0;6.3059,-6.4062,0;4.6002,-6.7138,0;6.9009,-4.7695,0;3.4705,-5.3833,0;2.6175,2.5304,0;2.6265,1.5291,0;3.5013,1.0306,0;5.3658,-6.0653,0;5.186,-5.0726,0;5.7351,-2.127,0;3.5027,-1.9978,0;4.7387,-3.8611,0;5.2369,-2.9941,0;5.9548,-4.4192,0;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;7.3258,-6.1964,0;7.5464,-5.5923,0;3.1503,-6.3787,0;3.5667,-6.8689,0;6.0559,-6.8392,0;6.6885,-6.7281,0;4.353,-7.1484,0;4.985,-7.033,0;7.4009,-4.7703,0;6.9894,-4.2774,0;3.2179,-4.9519,0;3.0016,-5.5569,0;2.126,2.4388,0;2.4416,2.9984,0;3.0577,1.7823,0;3.9367,.7848,0;5.7479,-5.7428,0;4.8037,-5.3948,0;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;5.8678,-3.9268,0;3.946,-.2376,0;-1.2992,-.2489,0;6.9525,3.5663,0;3.8561,-4.4086,0;
Duplicates	CHEMBL5194045_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194045_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194045_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194045_s0_p7.sdf