CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198945 (2541898)

Formula C₂₀H₂₅N₃O₇

MW 419.43

InChIKey AHEQIJBMCDOQAN-NPQUBYNZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 10

HB_Donor 7

HB_Acceptor 6

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -1.61

logP -1.114

PSA 164.14

MR 111.638

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -253.66583

PM7_Total_Energy_ev -5419.92978

PM7_Electronic_Energy_ev -47110.0398

PM7_Dipole_Debye 6.66066

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.457

PM7_LUMO_Energy_ev -0.235

PM7_COSMO_Area_square_ang 399.68

PM7_COSMO_Volue_cubic_ang 481.55

PM7_Electron_Affinity_ev 0.235

PM7_Ionization_Energy_ev 8.457

PM7_Energy_Gap_ev 8.222

PM7_Global_Hardness_ev 4.111

PM7_Global_Softness_ev 0.24324981756263683

PM7_Chemical_Potential_ev -4.346

PM7_Electronigativity_ev 4.346

PM7_Back_Donation_Energy_ev -1.02775

PM7_Electrophilicity_ev 2.2972167355874484

OPENEYE_Name (3~{S},6~{S})-3-methyl-6-[[2-[(2~{R},3~{S},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]-1~{H}-indol-3-yl]methyl]piperazine-2,5-dione

SMILES c1ccc2c(c1)c(c([nH]2)C3C(C(C(C(O3)CO)O)O)O)CC4C(=O)NC(C(=O)N4)C

Canonical_SMILES OC[C@H]1O[C@@H]([C@H]([C@H]([C@@H]1O)O)O)c1[nH]c2c(c1C[C@@H]1NC(=O)[C@@H](NC1=O)C)cccc2

InChI 1/C20H25N3O7/c1-8-19(28)23-12(20(29)21-8)6-10-9-4-2-3-5-11(9)22-14(10)18-17(27)16(26)15(25)13(7-24)30-18/h2-5,8,12-13,15-18,22,24-27H,6-7H2,1H3,(H,21,29)(H,23,28)/f/h21,23H

InChI_3D 1S/C20H25N3O7/c1-8-19(28)23-12(20(29)21-8)6-10-9-4-2-3-5-11(9)22-14(10)18-17(27)16(26)15(25)13(7-24)30-18/h2-5,8,12-13,15-18,22,24-27H,6-7H2,1H3,(H,21,29)(H,23,28)/t8-,12-,13+,15+,16-,17-,18+/m0/s1

AuxInfo 1/1/N:18,1,2,3,4,19,20,12,5,6,7,13,17,8,16,15,14,11,9,10,22,21,23,30,29,28,27,24,25,26/F:m/rA:55cCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;;s8;s9;s10;s11;s14;s15;s16;s12;s6s13;s17;s7s8;s10s12;s9s13;d9;d10;s11s17;s14;s15;s16;s20;s1;s2;s3;s4;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s22;s23;s27;s28;s29;s30;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.2858,.5023,0;2.1805,-4.0012,0;4.1653,-3.7176,0;5.0358,.5024,0;2.8023,-4.7909,0;3.5435,-2.9279,0;4.8592,1.492,0;5.6259,2.1341,0;6.5673,1.7967,0;6.7438,.8071,0;1.2611,-5.6197,0;3.0028,-1.2636,0;7.6278,-.7032,0;2.6938,1.3169,0;3.7916,-4.6452,0;2.548,-3.0658,0;1.1912,-4.147,0;5.1552,-3.576,0;5.979,.155,0;3.9841,3.0074,0;6.4963,3.6523,0;8.3173,1.8019,0;8.133,-1.5662,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;4.948,.0102,0;2.9595,-5.2655,0;3.9845,-2.6924,0;4.3896,1.3205,0;5.2425,2.4551,0;6.6521,2.2895,0;7.213,.98,0;1.0242,-5.1794,0;1.4979,-6.0601,0;.8207,-5.8565,0;3.4783,-1.1091,0;2.5272,-1.4181,0;7.1963,-.9557,0;8.0594,-.4506,0;2.8483,1.7924,0;4.101,-5.038,0;2.2387,-2.673,0;4.2341,3.4405,0;6.245,4.0845,0;8.566,2.2357,0;7.8856,-2.0007,0;

Duplicates CHEMBL5198945

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198945.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198945.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198945.sdf

Formula	C₂₀H₂₅N₃O₇
MW	419.43
InChIKey	AHEQIJBMCDOQAN-NPQUBYNZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	10
HB_Donor	7
HB_Acceptor	6
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-1.61
logP	-1.114
PSA	164.14
MR	111.638
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-253.66583
PM7_Total_Energy_ev	-5419.92978
PM7_Electronic_Energy_ev	-47110.0398
PM7_Dipole_Debye	6.66066
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.457
PM7_LUMO_Energy_ev	-0.235
PM7_COSMO_Area_square_ang	399.68
PM7_COSMO_Volue_cubic_ang	481.55
PM7_Electron_Affinity_ev	0.235
PM7_Ionization_Energy_ev	8.457
PM7_Energy_Gap_ev	8.222
PM7_Global_Hardness_ev	4.111
PM7_Global_Softness_ev	0.24324981756263683
PM7_Chemical_Potential_ev	-4.346
PM7_Electronigativity_ev	4.346
PM7_Back_Donation_Energy_ev	-1.02775
PM7_Electrophilicity_ev	2.2972167355874484
OPENEYE_Name	(3~{S},6~{S})-3-methyl-6-[[2-[(2~{R},3~{S},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]-1~{H}-indol-3-yl]methyl]piperazine-2,5-dione
SMILES	c1ccc2c(c1)c(c([nH]2)C3C(C(C(C(O3)CO)O)O)O)CC4C(=O)NC(C(=O)N4)C
Canonical_SMILES	OC[C@H]1O[C@@H]([C@H]([C@H]([C@@H]1O)O)O)c1[nH]c2c(c1C[C@@H]1NC(=O)[C@@H](NC1=O)C)cccc2
InChI	1/C20H25N3O7/c1-8-19(28)23-12(20(29)21-8)6-10-9-4-2-3-5-11(9)22-14(10)18-17(27)16(26)15(25)13(7-24)30-18/h2-5,8,12-13,15-18,22,24-27H,6-7H2,1H3,(H,21,29)(H,23,28)/f/h21,23H
InChI_3D	1S/C20H25N3O7/c1-8-19(28)23-12(20(29)21-8)6-10-9-4-2-3-5-11(9)22-14(10)18-17(27)16(26)15(25)13(7-24)30-18/h2-5,8,12-13,15-18,22,24-27H,6-7H2,1H3,(H,21,29)(H,23,28)/t8-,12-,13+,15+,16-,17-,18+/m0/s1
AuxInfo	1/1/N:18,1,2,3,4,19,20,12,5,6,7,13,17,8,16,15,14,11,9,10,22,21,23,30,29,28,27,24,25,26/F:m/rA:55cCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;;s8;s9;s10;s11;s14;s15;s16;s12;s6s13;s17;s7s8;s10s12;s9s13;d9;d10;s11s17;s14;s15;s16;s20;s1;s2;s3;s4;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s22;s23;s27;s28;s29;s30;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.2858,.5023,0;2.1805,-4.0012,0;4.1653,-3.7176,0;5.0358,.5024,0;2.8023,-4.7909,0;3.5435,-2.9279,0;4.8592,1.492,0;5.6259,2.1341,0;6.5673,1.7967,0;6.7438,.8071,0;1.2611,-5.6197,0;3.0028,-1.2636,0;7.6278,-.7032,0;2.6938,1.3169,0;3.7916,-4.6452,0;2.548,-3.0658,0;1.1912,-4.147,0;5.1552,-3.576,0;5.979,.155,0;3.9841,3.0074,0;6.4963,3.6523,0;8.3173,1.8019,0;8.133,-1.5662,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;4.948,.0102,0;2.9595,-5.2655,0;3.9845,-2.6924,0;4.3896,1.3205,0;5.2425,2.4551,0;6.6521,2.2895,0;7.213,.98,0;1.0242,-5.1794,0;1.4979,-6.0601,0;.8207,-5.8565,0;3.4783,-1.1091,0;2.5272,-1.4181,0;7.1963,-.9557,0;8.0594,-.4506,0;2.8483,1.7924,0;4.101,-5.038,0;2.2387,-2.673,0;4.2341,3.4405,0;6.245,4.0845,0;8.566,2.2357,0;7.8856,-2.0007,0;
Duplicates	CHEMBL5198945
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198945.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198945.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198945.sdf