CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191405_s0_p0 (2533721)

Formula C₂₈H₃₆N₄O₅

MW 508.62

InChIKey DIKAQBJCHZVUSN-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 4

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 -129.23965

PM7_Total_Energy_ev -6145.0048

PM7_Electronic_Energy_ev -66387.75276

PM7_Dipole_Debye 4.1161

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.257

PM7_LUMO_Energy_ev 0.112

PM7_COSMO_Area_square_ang 443.96

PM7_COSMO_Volue_cubic_ang 615.6

PM7_Electron_Affinity_ev -0.112

PM7_Ionization_Energy_ev 8.257

PM7_Energy_Gap_ev 8.369

PM7_Global_Hardness_ev 4.1845

PM7_Global_Softness_ev 0.2389771776795316

PM7_Chemical_Potential_ev -4.0725

PM7_Electronigativity_ev 4.0725

PM7_Back_Donation_Energy_ev -1.046125

PM7_Electrophilicity_ev 1.981748864858406

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}~{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)CN5CCCC6C5NCCC6)O)O

Canonical_SMILES C[C@H](CN1CCC[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

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

AuxInfo 1/0/N:25,14,15,16,17,3,4,1,2,18,19,5,6,27,20,26,28,23,11,12,7,8,21,9,10,13,22,24,30,29,32,31,35,36,33,37,34/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s6d8;s3d5;s4d6;;;;s14;s15;s14;s15;;s7s20;s8s21;s16s17;s23;;s13;;s25s27;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;/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;1.5462,-6.4853,0;1.528,-3.0048,0;1.0442,-5.6162,0;1.0328,-3.883,0;2.5551,-6.4821,0;2.5367,-2.9974,0;2.6175,2.5304,0;2.6265,1.5291,0;3.5013,1.0306,0;1.5408,-4.7482,0;2.5497,-4.7407,0;6.0505,-3.8499,0;5.0384,-1.856,0;4.0505,-3.862,0;5.0505,-3.8559,0;2.6335,-.4996,0;3.062,-5.6098,0;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;1.0766,-6.6569,0;1.6341,-6.9775,0;1.6107,-2.5117,0;1.0566,-2.8382,0;.6603,-5.2958,0;.6617,-5.9381,0;.6468,-3.5651,0;.6524,-4.2075,0;2.4689,-6.9746,0;3.0248,-6.6535,0;3.005,-2.8222,0;2.4459,-2.5057,0;2.126,2.4388,0;2.4416,2.9984,0;3.0577,1.7823,0;3.9367,.7848,0;1.7932,-5.1798,0;3.0497,-4.7378,0;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;3.562,-5.6083,0;-.8669,-.9993,0;6.9525,3.5663,0;

Duplicates CHEMBL5191405_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191405_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191405_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191405_s0_p0.sdf

Formula	C₂₈H₃₆N₄O₅
MW	508.62
InChIKey	DIKAQBJCHZVUSN-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	4
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	-129.23965
PM7_Total_Energy_ev	-6145.0048
PM7_Electronic_Energy_ev	-66387.75276
PM7_Dipole_Debye	4.1161
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.257
PM7_LUMO_Energy_ev	0.112
PM7_COSMO_Area_square_ang	443.96
PM7_COSMO_Volue_cubic_ang	615.6
PM7_Electron_Affinity_ev	-0.112
PM7_Ionization_Energy_ev	8.257
PM7_Energy_Gap_ev	8.369
PM7_Global_Hardness_ev	4.1845
PM7_Global_Softness_ev	0.2389771776795316
PM7_Chemical_Potential_ev	-4.0725
PM7_Electronigativity_ev	4.0725
PM7_Back_Donation_Energy_ev	-1.046125
PM7_Electrophilicity_ev	1.981748864858406
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}~{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)CN5CCCC6C5NCCC6)O)O
Canonical_SMILES	C[C@H](CN1CCC[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
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/t17-,18+,23-,27-,28+/m1/s1
AuxInfo	1/0/N:25,14,15,16,17,3,4,1,2,18,19,5,6,27,20,26,28,23,11,12,7,8,21,9,10,13,22,24,30,29,32,31,35,36,33,37,34/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s6d8;s3d5;s4d6;;;;s14;s15;s14;s15;;s7s20;s8s21;s16s17;s23;;s13;;s25s27;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;/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;1.5462,-6.4853,0;1.528,-3.0048,0;1.0442,-5.6162,0;1.0328,-3.883,0;2.5551,-6.4821,0;2.5367,-2.9974,0;2.6175,2.5304,0;2.6265,1.5291,0;3.5013,1.0306,0;1.5408,-4.7482,0;2.5497,-4.7407,0;6.0505,-3.8499,0;5.0384,-1.856,0;4.0505,-3.862,0;5.0505,-3.8559,0;2.6335,-.4996,0;3.062,-5.6098,0;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;1.0766,-6.6569,0;1.6341,-6.9775,0;1.6107,-2.5117,0;1.0566,-2.8382,0;.6603,-5.2958,0;.6617,-5.9381,0;.6468,-3.5651,0;.6524,-4.2075,0;2.4689,-6.9746,0;3.0248,-6.6535,0;3.005,-2.8222,0;2.4459,-2.5057,0;2.126,2.4388,0;2.4416,2.9984,0;3.0577,1.7823,0;3.9367,.7848,0;1.7932,-5.1798,0;3.0497,-4.7378,0;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;3.562,-5.6083,0;-.8669,-.9993,0;6.9525,3.5663,0;
Duplicates	CHEMBL5191405_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191405_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191405_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191405_s0_p0.sdf