CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198208_s0 (2541130)

Formula C₂₄H₁₉NO₆

MW 417.42

InChIKey FQNVLJFFEZGCLA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 31

Number_Rings 7

Number_Bonds 56

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 7

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.65

logP 3.3131

PSA 74.3

MR 110.648

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.56403

PM7_Total_Energy_ev -5160.32743

PM7_Electronic_Energy_ev -45256.1025

PM7_Dipole_Debye 7.69082

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.526

PM7_LUMO_Energy_ev -1.007

PM7_COSMO_Area_square_ang 375.18

PM7_COSMO_Volue_cubic_ang 453.53

PM7_Electron_Affinity_ev 1.007

PM7_Ionization_Energy_ev 8.526

PM7_Energy_Gap_ev 7.519

PM7_Global_Hardness_ev 3.7595

PM7_Global_Softness_ev 0.26599281819390874

PM7_Chemical_Potential_ev -4.7665

PM7_Electronigativity_ev 4.7665

PM7_Back_Donation_Energy_ev -0.939875

PM7_Electrophilicity_ev 3.0216148756483574

OPENEYE_Name (1~{S},18~{S},20~{R})-8-[[(4~{R})-2-oxo-1,3-dioxolan-4-yl]methyl]-22,23-dioxa-8-azahexacyclo[18.2.1.0^{1,9}.0^{2,7}.0^{10,18}.0^{12,17}]tricosa-2,4,6,9,12,14,16-heptaen-11-one

SMILES c1ccc2c(c1)C(=O)C3=C4C5(c6ccccc6N4CC7COC(=O)O7)OCC(O5)CC23

Canonical_SMILES O=C1OC[C@H](O1)CN1c2ccccc2[C@]23C1=C1[C@@H](C[C@@H](O3)CO2)c2c(C1=O)cccc2

InChI 1/C24H19NO6/c26-21-16-6-2-1-5-15(16)17-9-13-12-29-24(31-13)18-7-3-4-8-19(18)25(22(24)20(17)21)10-14-11-28-23(27)30-14/h1-8,13-14,17H,9-12H2

InChI_3D 1S/C24H19NO6/c26-21-16-6-2-1-5-15(16)17-9-13-12-29-24(31-13)18-7-3-4-8-19(18)25(22(24)20(17)21)10-14-11-28-23(27)30-14/h1-8,13-14,17H,9-12H2/t13-,14-,17+,24+/m1/s1

AuxInfo 1/0/N:2,1,3,4,6,5,7,8,17,24,19,18,21,22,10,9,20,11,12,14,13,15,16,23,25,26,27,28,30,29,31/rA:50cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;s9;s13;d14;;;;;s10s14s17;s17s18;s19;s11s15;s22;s12s15s24;d13;d16;s16s19;s16s22;s18s23;s21s23;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s21;s22;s24;s24;/rC:-4.8713,-.2579,0;-5.6723,.3408,0;-.8663,6.2025,0;-.1222,5.5344,0;-3.9524,.1364,0;-5.5543,1.3338,0;-1.8169,5.8922,0;-.3287,4.556,0;-3.8344,1.1295,0;-4.6353,1.7282,0;-2.0235,4.9137,0;-1.2794,4.2457,0;-3.0174,1.7062,0;-3.3135,2.6614,0;-2.6795,3.4347,0;1.3131,.9519,0;-4.9263,3.4652,0;-4.8998,5.4148,0;;-4.3134,2.6749,0;-4.6905,4.437,0;-.3065,.9519,0;-2.8888,4.4125,0;-1.1836,2.4662,0;-1.6848,3.3315,0;-2.0707,1.3843,0;2.2646,1.2597,0;1.0014,0,0;.5007,1.5426,0;-5.1091,6.3927,0;-3.7838,4.8586,0;-4.9303,-.7544,0;-6.1318,.1437,0;-.763,6.6918,0;.3531,5.6896,0;-3.5519,-.1629,0;-5.9548,1.6332,0;-2.1889,6.2262,0;.0433,4.222,0;-5.3738,3.6882,0;-5.2433,3.0785,0;-4.4109,5.5195,0;-5.3888,5.3102,0;.0518,-.4973,0;-.4893,-.1031,0;-4.0904,3.1224,0;-5.1905,4.4438,0;-.7634,.7488,0;-.751,2.7168,0;-1.6163,2.2156,0;

Duplicates CHEMBL5198208_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198208_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198208_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198208_s0.sdf

Formula	C₂₄H₁₉NO₆
MW	417.42
InChIKey	FQNVLJFFEZGCLA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	31
Number_Rings	7
Number_Bonds	56
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	7
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.65
logP	3.3131
PSA	74.3
MR	110.648
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.56403
PM7_Total_Energy_ev	-5160.32743
PM7_Electronic_Energy_ev	-45256.1025
PM7_Dipole_Debye	7.69082
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.526
PM7_LUMO_Energy_ev	-1.007
PM7_COSMO_Area_square_ang	375.18
PM7_COSMO_Volue_cubic_ang	453.53
PM7_Electron_Affinity_ev	1.007
PM7_Ionization_Energy_ev	8.526
PM7_Energy_Gap_ev	7.519
PM7_Global_Hardness_ev	3.7595
PM7_Global_Softness_ev	0.26599281819390874
PM7_Chemical_Potential_ev	-4.7665
PM7_Electronigativity_ev	4.7665
PM7_Back_Donation_Energy_ev	-0.939875
PM7_Electrophilicity_ev	3.0216148756483574
OPENEYE_Name	(1~{S},18~{S},20~{R})-8-[[(4~{R})-2-oxo-1,3-dioxolan-4-yl]methyl]-22,23-dioxa-8-azahexacyclo[18.2.1.0^{1,9}.0^{2,7}.0^{10,18}.0^{12,17}]tricosa-2,4,6,9,12,14,16-heptaen-11-one
SMILES	c1ccc2c(c1)C(=O)C3=C4C5(c6ccccc6N4CC7COC(=O)O7)OCC(O5)CC23
Canonical_SMILES	O=C1OC[C@H](O1)CN1c2ccccc2[C@]23C1=C1[C@@H](C[C@@H](O3)CO2)c2c(C1=O)cccc2
InChI	1/C24H19NO6/c26-21-16-6-2-1-5-15(16)17-9-13-12-29-24(31-13)18-7-3-4-8-19(18)25(22(24)20(17)21)10-14-11-28-23(27)30-14/h1-8,13-14,17H,9-12H2
InChI_3D	1S/C24H19NO6/c26-21-16-6-2-1-5-15(16)17-9-13-12-29-24(31-13)18-7-3-4-8-19(18)25(22(24)20(17)21)10-14-11-28-23(27)30-14/h1-8,13-14,17H,9-12H2/t13-,14-,17+,24+/m1/s1
AuxInfo	1/0/N:2,1,3,4,6,5,7,8,17,24,19,18,21,22,10,9,20,11,12,14,13,15,16,23,25,26,27,28,30,29,31/rA:50cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;s9;s13;d14;;;;;s10s14s17;s17s18;s19;s11s15;s22;s12s15s24;d13;d16;s16s19;s16s22;s18s23;s21s23;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s21;s22;s24;s24;/rC:-4.8713,-.2579,0;-5.6723,.3408,0;-.8663,6.2025,0;-.1222,5.5344,0;-3.9524,.1364,0;-5.5543,1.3338,0;-1.8169,5.8922,0;-.3287,4.556,0;-3.8344,1.1295,0;-4.6353,1.7282,0;-2.0235,4.9137,0;-1.2794,4.2457,0;-3.0174,1.7062,0;-3.3135,2.6614,0;-2.6795,3.4347,0;1.3131,.9519,0;-4.9263,3.4652,0;-4.8998,5.4148,0;;-4.3134,2.6749,0;-4.6905,4.437,0;-.3065,.9519,0;-2.8888,4.4125,0;-1.1836,2.4662,0;-1.6848,3.3315,0;-2.0707,1.3843,0;2.2646,1.2597,0;1.0014,0,0;.5007,1.5426,0;-5.1091,6.3927,0;-3.7838,4.8586,0;-4.9303,-.7544,0;-6.1318,.1437,0;-.763,6.6918,0;.3531,5.6896,0;-3.5519,-.1629,0;-5.9548,1.6332,0;-2.1889,6.2262,0;.0433,4.222,0;-5.3738,3.6882,0;-5.2433,3.0785,0;-4.4109,5.5195,0;-5.3888,5.3102,0;.0518,-.4973,0;-.4893,-.1031,0;-4.0904,3.1224,0;-5.1905,4.4438,0;-.7634,.7488,0;-.751,2.7168,0;-1.6163,2.2156,0;
Duplicates	CHEMBL5198208_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198208_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198208_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198208_s0.sdf