CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101357_p0 (1433)

Formula C₂₅H₂₃N₃O₅

MW 445.47

InChIKey NRQIUWGXTMAXAB-NEQLIHFBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 33

Number_Rings 6

Number_Bonds 61

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.45

logP 2.4354

PSA 115.37

MR 134.177

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.02506

PM7_Total_Energy_ev -5413.89924

PM7_Electronic_Energy_ev -47415.66445

PM7_Dipole_Debye 4.16918

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.569

PM7_LUMO_Energy_ev -0.858

PM7_COSMO_Area_square_ang 436.67

PM7_COSMO_Volue_cubic_ang 502.31

PM7_Electron_Affinity_ev 0.858

PM7_Ionization_Energy_ev 8.569

PM7_Energy_Gap_ev 7.711

PM7_Global_Hardness_ev 3.8555

PM7_Global_Softness_ev 0.25936973155232784

PM7_Chemical_Potential_ev -4.7135

PM7_Electronigativity_ev 4.7135

PM7_Back_Donation_Energy_ev -0.963875

PM7_Electrophilicity_ev 2.881219329529244

OPENEYE_Name (5~{R},6~{S})-6-[(1~{R})-1-hydroxyethyl]-7-oxo-3-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)dibenzofuran-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

SMILES c1ccc2c(c1)c3cc(cc(c3o2)C4=NCCCN4)C5=C(N6C(=O)C(C6C5)C(C)O)C(=O)O

Canonical_SMILES C[C@H]([C@H]1C(=O)N2[C@@H]1CC(=C2C(=O)O)c1cc(C2=NCCCN2)c2c(c1)c1ccccc1o2)O

InChI 1/C25H23N3O5/c1-12(29)20-18-11-15(21(25(31)32)28(18)24(20)30)13-9-16-14-5-2-3-6-19(14)33-22(16)17(10-13)23-26-7-4-8-27-23/h2-3,5-6,9-10,12,18,20,29H,4,7-8,11H2,1H3,(H,26,27)(H,31,32)/f/h26,31H

InChI_3D 1S/C25H23N3O5/c1-12(29)20-18-11-15(21(25(31)32)28(18)24(20)30)13-9-16-14-5-2-3-6-19(14)33-22(16)17(10-13)23-26-7-4-8-27-23/h2-3,5-6,9-10,12,18,20,29H,4,7-8,11H2,1H3,(H,26,27)(H,31,32)/t12-,18-,20-/m1/s1

AuxInfo 1/1/N:24,1,2,19,3,4,20,21,5,6,18,25,9,7,13,8,10,23,11,22,15,12,14,16,17,26,27,28,33,29,30,32,31/E:(7,8)(26,27)(31,32)/F:24,1,2,19,3,4,21,20,5,6,18,25,9,7,13,8,10,23,11,22,15,12,14,16,17,27,26,28,33,29,32,30,31/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s7;s5d6;s6;d4s7;s8d10;s9;s10;d13;;s15;s13;;s19;s19;s16;s18s22;;s22s24;d14s20;s14s21;s15s16s23;d16;d17;s11s12;s17;s25;s1;s2;s3;s4;s5;s6;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s27;s32;s33;/rC:4.6296,3.2154,0;5.5508,2.8101,0;3.815,2.6206,0;5.6575,1.81,0;2.2572,.8753,0;2.2573,-.8765,0;3.9291,1.6235,0;3.2642,.8766,0;1.75,-.0002,0;3.272,-.8772,0;4.8504,1.2182,0;3.7717,.0003,0;;3.7743,-1.7419,0;-.5881,-.8091,0;-2.5392,-.4999,0;-.2793,-1.7602,0;-.5878,.8091,0;4.789,-3.4711,0;5.2818,-2.601,0;3.7839,-3.4767,0;-2.5392,.5002,0;-1.5391,.5002,0;-4.5392,.5002,0;-3.5392,.5002,0;4.7794,-1.7364,0;3.2716,-2.6121,0;-1.5392,-.4999,0;-3.2463,-1.207,0;-.9485,-2.5032,0;4.7577,.2189,0;.6989,-1.9683,0;-3.5392,-.4998,0;4.5756,3.7125,0;5.9545,3.1052,0;3.3571,2.8213,0;6.1149,1.608,0;2.0072,1.3084,0;2.0074,-1.3096,0;-.7911,1.2659,0;-.1548,1.0591,0;5.2601,-3.6387,0;4.7054,-3.9641,0;5.6633,-2.2778,0;5.6669,-2.9199,0;3.8744,-3.9685,0;3.3157,-3.6521,0;-2.5392,1.0002,0;-1.6173,.9941,0;-4.5392,.0002,0;-4.5392,1.0002,0;-5.0392,.5002,0;-3.5392,1.0002,0;2.7716,-2.6149,0;.8533,-2.4439,0;-3.9722,-.7498,0;

Duplicates CHEMBL101357_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101357_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101357_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101357_p0.sdf

Formula	C₂₅H₂₃N₃O₅
MW	445.47
InChIKey	NRQIUWGXTMAXAB-NEQLIHFBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	33
Number_Rings	6
Number_Bonds	61
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.45
logP	2.4354
PSA	115.37
MR	134.177
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.02506
PM7_Total_Energy_ev	-5413.89924
PM7_Electronic_Energy_ev	-47415.66445
PM7_Dipole_Debye	4.16918
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.569
PM7_LUMO_Energy_ev	-0.858
PM7_COSMO_Area_square_ang	436.67
PM7_COSMO_Volue_cubic_ang	502.31
PM7_Electron_Affinity_ev	0.858
PM7_Ionization_Energy_ev	8.569
PM7_Energy_Gap_ev	7.711
PM7_Global_Hardness_ev	3.8555
PM7_Global_Softness_ev	0.25936973155232784
PM7_Chemical_Potential_ev	-4.7135
PM7_Electronigativity_ev	4.7135
PM7_Back_Donation_Energy_ev	-0.963875
PM7_Electrophilicity_ev	2.881219329529244
OPENEYE_Name	(5~{R},6~{S})-6-[(1~{R})-1-hydroxyethyl]-7-oxo-3-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)dibenzofuran-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILES	c1ccc2c(c1)c3cc(cc(c3o2)C4=NCCCN4)C5=C(N6C(=O)C(C6C5)C(C)O)C(=O)O
Canonical_SMILES	C[C@H]([C@H]1C(=O)N2[C@@H]1CC(=C2C(=O)O)c1cc(C2=NCCCN2)c2c(c1)c1ccccc1o2)O
InChI	1/C25H23N3O5/c1-12(29)20-18-11-15(21(25(31)32)28(18)24(20)30)13-9-16-14-5-2-3-6-19(14)33-22(16)17(10-13)23-26-7-4-8-27-23/h2-3,5-6,9-10,12,18,20,29H,4,7-8,11H2,1H3,(H,26,27)(H,31,32)/f/h26,31H
InChI_3D	1S/C25H23N3O5/c1-12(29)20-18-11-15(21(25(31)32)28(18)24(20)30)13-9-16-14-5-2-3-6-19(14)33-22(16)17(10-13)23-26-7-4-8-27-23/h2-3,5-6,9-10,12,18,20,29H,4,7-8,11H2,1H3,(H,26,27)(H,31,32)/t12-,18-,20-/m1/s1
AuxInfo	1/1/N:24,1,2,19,3,4,20,21,5,6,18,25,9,7,13,8,10,23,11,22,15,12,14,16,17,26,27,28,33,29,30,32,31/E:(7,8)(26,27)(31,32)/F:24,1,2,19,3,4,21,20,5,6,18,25,9,7,13,8,10,23,11,22,15,12,14,16,17,27,26,28,33,29,32,30,31/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s7;s5d6;s6;d4s7;s8d10;s9;s10;d13;;s15;s13;;s19;s19;s16;s18s22;;s22s24;d14s20;s14s21;s15s16s23;d16;d17;s11s12;s17;s25;s1;s2;s3;s4;s5;s6;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s27;s32;s33;/rC:4.6296,3.2154,0;5.5508,2.8101,0;3.815,2.6206,0;5.6575,1.81,0;2.2572,.8753,0;2.2573,-.8765,0;3.9291,1.6235,0;3.2642,.8766,0;1.75,-.0002,0;3.272,-.8772,0;4.8504,1.2182,0;3.7717,.0003,0;;3.7743,-1.7419,0;-.5881,-.8091,0;-2.5392,-.4999,0;-.2793,-1.7602,0;-.5878,.8091,0;4.789,-3.4711,0;5.2818,-2.601,0;3.7839,-3.4767,0;-2.5392,.5002,0;-1.5391,.5002,0;-4.5392,.5002,0;-3.5392,.5002,0;4.7794,-1.7364,0;3.2716,-2.6121,0;-1.5392,-.4999,0;-3.2463,-1.207,0;-.9485,-2.5032,0;4.7577,.2189,0;.6989,-1.9683,0;-3.5392,-.4998,0;4.5756,3.7125,0;5.9545,3.1052,0;3.3571,2.8213,0;6.1149,1.608,0;2.0072,1.3084,0;2.0074,-1.3096,0;-.7911,1.2659,0;-.1548,1.0591,0;5.2601,-3.6387,0;4.7054,-3.9641,0;5.6633,-2.2778,0;5.6669,-2.9199,0;3.8744,-3.9685,0;3.3157,-3.6521,0;-2.5392,1.0002,0;-1.6173,.9941,0;-4.5392,.0002,0;-4.5392,1.0002,0;-5.0392,.5002,0;-3.5392,1.0002,0;2.7716,-2.6149,0;.8533,-2.4439,0;-3.9722,-.7498,0;
Duplicates	CHEMBL101357_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101357_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101357_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101357_p0.sdf