CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191405_s0_p7 (2533722)

Formula C₂₈H₃₇N₄O₅

MW 509.62

InChIKey DIKAQBJCHZVUSN-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 3

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 -13.11471

PM7_Total_Energy_ev -6153.31252

PM7_Electronic_Energy_ev -64694.77214

PM7_Dipole_Debye 14.31802

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.83

PM7_LUMO_Energy_ev -2.786

PM7_COSMO_Area_square_ang 475.68

PM7_COSMO_Volue_cubic_ang 612.83

PM7_Electron_Affinity_ev 2.786

PM7_Ionization_Energy_ev 10.83

PM7_Energy_Gap_ev 8.044

PM7_Global_Hardness_ev 4.022

PM7_Global_Softness_ev 0.2486325211337643

PM7_Chemical_Potential_ev -6.808

PM7_Electronigativity_ev 6.808

PM7_Back_Donation_Energy_ev -1.0055

PM7_Electrophilicity_ev 5.761917454002983

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}~{R})-2,8-dihydroxy-4~{b},6,10~{b},11-tetrahydrochromeno[4,3-c]cinnolin-5-yl]ethanone

SMILES c1cc(cc2c1C3COc4cc(ccc4C3N(N2)C(=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)N1Nc2cc(O)ccc2[C@@H]2[C@H]1c1ccc(cc1OC2)O

InChI 1/C28H36N4O5/c1-17(14-31-11-3-5-18-4-2-10-29-28(18)31)36-16-26(35)32-27-22-9-7-20(34)13-25(22)37-15-23(27)21-8-6-19(33)12-24(21)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)32-27-22-9-7-20(34)13-25(22)37-15-23(27)21-8-6-19(33)12-24(21)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:25,14,15,16,17,3,4,1,2,18,19,5,6,27,20,26,28,23,11,12,7,8,21,9,10,13,22,24,30,29,32,31,35,36,33,37,34/F:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s6d8;s3d5;s4d6;;;;s14;s15;s14;s15;;s7s20;s8s21;s16s17;s23;;s13;;s25s27;s9;s18s24;s13s22s29;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;5.0323,-.856,0;3.584,-6.8393,0;1.3297,-4.1875,0;2.6403,-6.4973,0;1.516,-5.1783,0;4.354,-6.1875,0;2.0968,-3.5325,0;2.6175,2.5304,0;2.6265,1.5291,0;3.5013,1.0306,0;2.4617,-5.5134,0;3.2289,-4.8583,0;6.0505,-3.8499,0;5.0384,-1.856,0;4.0505,-3.862,0;5.0505,-3.8559,0;2.6335,-.4996,0;4.1804,-5.1936,0;3.5115,.0098,0;3.0505,-3.8681,0;5.8953,-.3508,0;3.4803,3.0415,0;-.8664,-.4993,0;6.9569,3.0663,0;5.0444,-2.856,0;.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;3.335,-7.2729,0;3.9681,-7.1594,0;1.0756,-3.7568,0;.8617,-4.3633,0;2.1403,-6.4992,0;2.5548,-6.9899,0;1.016,-5.1835,0;1.4338,-5.6715,0;4.605,-6.6199,0;4.8238,-6.0163,0;2.3425,-3.097,0;1.7109,-3.2147,0;2.126,2.4388,0;2.4416,2.9984,0;3.0577,1.7823,0;3.9367,.7848,0;2.9327,-5.6812,0;2.7581,-4.6902,0;6.0474,-3.3499,0;6.0535,-4.3499,0;6.5505,-3.8469,0;5.5384,-1.853,0;4.5384,-1.859,0;4.0475,-3.362,0;4.0535,-4.362,0;5.0535,-4.3559,0;2.6346,-.9996,0;4.5621,-4.8706,0;-.8669,-.9993,0;6.9525,3.5663,0;3.1332,-3.3749,0;

Duplicates CHEMBL5191405_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191405_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191405_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191405_s0_p7.sdf

Formula	C₂₈H₃₇N₄O₅
MW	509.62
InChIKey	DIKAQBJCHZVUSN-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	3
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	-13.11471
PM7_Total_Energy_ev	-6153.31252
PM7_Electronic_Energy_ev	-64694.77214
PM7_Dipole_Debye	14.31802
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.83
PM7_LUMO_Energy_ev	-2.786
PM7_COSMO_Area_square_ang	475.68
PM7_COSMO_Volue_cubic_ang	612.83
PM7_Electron_Affinity_ev	2.786
PM7_Ionization_Energy_ev	10.83
PM7_Energy_Gap_ev	8.044
PM7_Global_Hardness_ev	4.022
PM7_Global_Softness_ev	0.2486325211337643
PM7_Chemical_Potential_ev	-6.808
PM7_Electronigativity_ev	6.808
PM7_Back_Donation_Energy_ev	-1.0055
PM7_Electrophilicity_ev	5.761917454002983
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}~{R})-2,8-dihydroxy-4~{b},6,10~{b},11-tetrahydrochromeno[4,3-c]cinnolin-5-yl]ethanone
SMILES	c1cc(cc2c1C3COc4cc(ccc4C3N(N2)C(=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)N1Nc2cc(O)ccc2[C@@H]2[C@H]1c1ccc(cc1OC2)O
InChI	1/C28H36N4O5/c1-17(14-31-11-3-5-18-4-2-10-29-28(18)31)36-16-26(35)32-27-22-9-7-20(34)13-25(22)37-15-23(27)21-8-6-19(33)12-24(21)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)32-27-22-9-7-20(34)13-25(22)37-15-23(27)21-8-6-19(33)12-24(21)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:25,14,15,16,17,3,4,1,2,18,19,5,6,27,20,26,28,23,11,12,7,8,21,9,10,13,22,24,30,29,32,31,35,36,33,37,34/F:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s6d8;s3d5;s4d6;;;;s14;s15;s14;s15;;s7s20;s8s21;s16s17;s23;;s13;;s25s27;s9;s18s24;s13s22s29;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;5.0323,-.856,0;3.584,-6.8393,0;1.3297,-4.1875,0;2.6403,-6.4973,0;1.516,-5.1783,0;4.354,-6.1875,0;2.0968,-3.5325,0;2.6175,2.5304,0;2.6265,1.5291,0;3.5013,1.0306,0;2.4617,-5.5134,0;3.2289,-4.8583,0;6.0505,-3.8499,0;5.0384,-1.856,0;4.0505,-3.862,0;5.0505,-3.8559,0;2.6335,-.4996,0;4.1804,-5.1936,0;3.5115,.0098,0;3.0505,-3.8681,0;5.8953,-.3508,0;3.4803,3.0415,0;-.8664,-.4993,0;6.9569,3.0663,0;5.0444,-2.856,0;.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;3.335,-7.2729,0;3.9681,-7.1594,0;1.0756,-3.7568,0;.8617,-4.3633,0;2.1403,-6.4992,0;2.5548,-6.9899,0;1.016,-5.1835,0;1.4338,-5.6715,0;4.605,-6.6199,0;4.8238,-6.0163,0;2.3425,-3.097,0;1.7109,-3.2147,0;2.126,2.4388,0;2.4416,2.9984,0;3.0577,1.7823,0;3.9367,.7848,0;2.9327,-5.6812,0;2.7581,-4.6902,0;6.0474,-3.3499,0;6.0535,-4.3499,0;6.5505,-3.8469,0;5.5384,-1.853,0;4.5384,-1.859,0;4.0475,-3.362,0;4.0535,-4.362,0;5.0535,-4.3559,0;2.6346,-.9996,0;4.5621,-4.8706,0;-.8669,-.9993,0;6.9525,3.5663,0;3.1332,-3.3749,0;
Duplicates	CHEMBL5191405_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191405_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191405_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191405_s0_p7.sdf