CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188360_p0 (2530336)

Formula C₃₀H₃₄N₂O₉

MW 566.61

InChIKey FDLPLQFMIZSYLS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 79

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 11

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -0.94

logP 0.6092

PSA 139.75

MR 152.423

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -261.80736

PM7_Total_Energy_ev -7170.98698

PM7_Electronic_Energy_ev -79364.56428

PM7_Dipole_Debye 4.20439

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.979

PM7_LUMO_Energy_ev -1.865

PM7_COSMO_Area_square_ang 455.03

PM7_COSMO_Volue_cubic_ang 660.57

PM7_Electron_Affinity_ev 1.865

PM7_Ionization_Energy_ev 8.979

PM7_Energy_Gap_ev 7.114

PM7_Global_Hardness_ev 3.557

PM7_Global_Softness_ev 0.281135788585887

PM7_Chemical_Potential_ev -5.422

PM7_Electronigativity_ev 5.422

PM7_Back_Donation_Energy_ev -0.88925

PM7_Electrophilicity_ev 4.132426764127073

OPENEYE_Name [(1~{R},2~{S},10~{R},11~{S},13~{R},14~{S},21~{R})-14-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl (~{Z})-2-methylbut-2-enoate

SMILES C12=C(C(=O)C(=C(C1=O)C)OC)C(N3CC4C(C5=C(C(=O)C(=C(C5=O)C)OC)C(C3C2)N4C)O)COC(=O)C(=CC)C

Canonical_SMILES C/C=C(C(=O)OC[C@@H]1N2C[C@H]3N([C@@H]([C@@H]2CC2=C1C(=O)C(=C(C2=O)C)OC)C1=C([C@@H]3O)C(=O)C(=C(C1=O)OC)C)C)/C

InChI 1/C30H34N2O9/c1-8-12(2)30(38)41-11-18-19-15(23(33)13(3)28(39-6)26(19)36)9-16-22-20-21(24(34)14(4)29(40-7)27(20)37)25(35)17(31(22)5)10-32(16)18/h8,16-18,22,25,35H,9-11H2,1-7H3

InChI_3D 1S/C30H34N2O9/c1-8-12(2)30(38)41-11-18-19-15(23(33)13(3)28(39-6)26(19)36)9-16-22-20-21(24(34)14(4)29(40-7)27(20)37)25(35)17(31(22)5)10-32(16)18/h8,16-18,22,25,35H,9-11H2,1-7H3/b12-8-/t16-,17+,18-,22-,25+/m0/s1

AuxInfo 1/0/N:25,26,23,24,27,28,29,13,16,17,30,14,5,6,1,21,22,20,4,2,3,18,9,11,19,12,10,7,8,15,32,31,33,35,38,36,34,37,39,40,41/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;d5;d6;s1s5;s2s8;s3s6;s4s7;;w13;s14;s1;;s2;s3;s4;s16s18;s17s19;s5;s6;s13;s14;;;;s20;s17s20s21;s18s22s27;d9;d10;d11;d12;d15;s19;s7s28;s8s29;s15s30;s13;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s38;/rC:;-5.8936,.8156,0;-4.9088,.9893,0;-.5,-.866,0;1.5,-.866,0;-5.9349,-1.8298,0;1,-1.7321,0;-5.5929,-.8901,0;1,0,0;-6.2357,-.1241,0;-5.2921,-2.5958,0;0,-1.7321,0;-.8054,-4.8053,0;-1.7451,-4.4632,0;-1.9187,-3.4784,0;-8.2685,1.5817,0;-3,0,0;-6.5364,1.5817,0;-4.266,.2232,0;-1.5,-.866,0;-7.4025,2.0817,0;-3.5,.866,0;3.25,-.866,0;-6.9197,-2.0034,0;-.6318,-5.7901,0;-2.5111,-5.106,0;-4.8044,1.5817,0;2.5,-2.5981,0;-3.9653,-1.4825,0;-1.3264,-1.8508,0;-2,0,0;-5.6704,2.0817,0;1.5,.866,0;-7.2205,-.2977,0;-4.3073,-2.4222,0;-.5,-2.5981,0;-2.8584,-3.1364,0;-5.0321,-.4195,0;1.5,-2.5981,0;-4.6081,-.7165,0;-1.1527,-2.8356,0;-.4224,-4.4839,0;-7.9471,1.1987,0;-8.5899,1.1987,0;-2.9132,-.4924,0;-3.4698,-.171,0;-6.8578,1.1987,0;-3.9447,-.1598,0;-1.9698,-1.037,0;-7.4025,2.5817,0;-3.883,1.1874,0;3.25,-.366,0;3.25,-1.366,0;3.75,-.866,0;-6.8329,-2.4958,0;-7.0065,-1.511,0;-7.4121,-2.0903,0;-1.1242,-5.8769,0;-.1394,-5.7032,0;-.5449,-6.2825,0;-2.1898,-5.489,0;-2.8325,-4.723,0;-2.8942,-5.4274,0;-4.5544,2.0147,0;-5.0544,1.1487,0;-4.3714,1.3317,0;2.5,-2.0981,0;2.5,-3.0981,0;3,-2.5981,0;-4.3483,-1.8039,0;-3.5823,-1.1611,0;-3.6439,-1.8655,0;-1.8188,-1.9377,0;-.8339,-1.764,0;-5.5019,-.2485,0;

Duplicates CHEMBL5188360_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188360_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188360_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188360_p0.sdf

Formula	C₃₀H₃₄N₂O₉
MW	566.61
InChIKey	FDLPLQFMIZSYLS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	79
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	11
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-0.94
logP	0.6092
PSA	139.75
MR	152.423
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-261.80736
PM7_Total_Energy_ev	-7170.98698
PM7_Electronic_Energy_ev	-79364.56428
PM7_Dipole_Debye	4.20439
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.979
PM7_LUMO_Energy_ev	-1.865
PM7_COSMO_Area_square_ang	455.03
PM7_COSMO_Volue_cubic_ang	660.57
PM7_Electron_Affinity_ev	1.865
PM7_Ionization_Energy_ev	8.979
PM7_Energy_Gap_ev	7.114
PM7_Global_Hardness_ev	3.557
PM7_Global_Softness_ev	0.281135788585887
PM7_Chemical_Potential_ev	-5.422
PM7_Electronigativity_ev	5.422
PM7_Back_Donation_Energy_ev	-0.88925
PM7_Electrophilicity_ev	4.132426764127073
OPENEYE_Name	[(1~{R},2~{S},10~{R},11~{S},13~{R},14~{S},21~{R})-14-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl (~{Z})-2-methylbut-2-enoate
SMILES	C12=C(C(=O)C(=C(C1=O)C)OC)C(N3CC4C(C5=C(C(=O)C(=C(C5=O)C)OC)C(C3C2)N4C)O)COC(=O)C(=CC)C
Canonical_SMILES	C/C=C(C(=O)OC[C@@H]1N2C[C@H]3N([C@@H]([C@@H]2CC2=C1C(=O)C(=C(C2=O)C)OC)C1=C([C@@H]3O)C(=O)C(=C(C1=O)OC)C)C)/C
InChI	1/C30H34N2O9/c1-8-12(2)30(38)41-11-18-19-15(23(33)13(3)28(39-6)26(19)36)9-16-22-20-21(24(34)14(4)29(40-7)27(20)37)25(35)17(31(22)5)10-32(16)18/h8,16-18,22,25,35H,9-11H2,1-7H3
InChI_3D	1S/C30H34N2O9/c1-8-12(2)30(38)41-11-18-19-15(23(33)13(3)28(39-6)26(19)36)9-16-22-20-21(24(34)14(4)29(40-7)27(20)37)25(35)17(31(22)5)10-32(16)18/h8,16-18,22,25,35H,9-11H2,1-7H3/b12-8-/t16-,17+,18-,22-,25+/m0/s1
AuxInfo	1/0/N:25,26,23,24,27,28,29,13,16,17,30,14,5,6,1,21,22,20,4,2,3,18,9,11,19,12,10,7,8,15,32,31,33,35,38,36,34,37,39,40,41/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;d5;d6;s1s5;s2s8;s3s6;s4s7;;w13;s14;s1;;s2;s3;s4;s16s18;s17s19;s5;s6;s13;s14;;;;s20;s17s20s21;s18s22s27;d9;d10;d11;d12;d15;s19;s7s28;s8s29;s15s30;s13;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s38;/rC:;-5.8936,.8156,0;-4.9088,.9893,0;-.5,-.866,0;1.5,-.866,0;-5.9349,-1.8298,0;1,-1.7321,0;-5.5929,-.8901,0;1,0,0;-6.2357,-.1241,0;-5.2921,-2.5958,0;0,-1.7321,0;-.8054,-4.8053,0;-1.7451,-4.4632,0;-1.9187,-3.4784,0;-8.2685,1.5817,0;-3,0,0;-6.5364,1.5817,0;-4.266,.2232,0;-1.5,-.866,0;-7.4025,2.0817,0;-3.5,.866,0;3.25,-.866,0;-6.9197,-2.0034,0;-.6318,-5.7901,0;-2.5111,-5.106,0;-4.8044,1.5817,0;2.5,-2.5981,0;-3.9653,-1.4825,0;-1.3264,-1.8508,0;-2,0,0;-5.6704,2.0817,0;1.5,.866,0;-7.2205,-.2977,0;-4.3073,-2.4222,0;-.5,-2.5981,0;-2.8584,-3.1364,0;-5.0321,-.4195,0;1.5,-2.5981,0;-4.6081,-.7165,0;-1.1527,-2.8356,0;-.4224,-4.4839,0;-7.9471,1.1987,0;-8.5899,1.1987,0;-2.9132,-.4924,0;-3.4698,-.171,0;-6.8578,1.1987,0;-3.9447,-.1598,0;-1.9698,-1.037,0;-7.4025,2.5817,0;-3.883,1.1874,0;3.25,-.366,0;3.25,-1.366,0;3.75,-.866,0;-6.8329,-2.4958,0;-7.0065,-1.511,0;-7.4121,-2.0903,0;-1.1242,-5.8769,0;-.1394,-5.7032,0;-.5449,-6.2825,0;-2.1898,-5.489,0;-2.8325,-4.723,0;-2.8942,-5.4274,0;-4.5544,2.0147,0;-5.0544,1.1487,0;-4.3714,1.3317,0;2.5,-2.0981,0;2.5,-3.0981,0;3,-2.5981,0;-4.3483,-1.8039,0;-3.5823,-1.1611,0;-3.6439,-1.8655,0;-1.8188,-1.9377,0;-.8339,-1.764,0;-5.5019,-.2485,0;
Duplicates	CHEMBL5188360_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188360_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188360_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188360_p0.sdf