CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199727_t1 (2542718)

Formula C₁₉H₁₇N₃O₆

MW 383.36

InChIKey JLFCMXXRFDKXOM-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 49

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.6

logP 1.222

PSA 112.24

MR 95.4768

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.17326

PM7_Total_Energy_ev -4890.6377

PM7_Electronic_Energy_ev -38631.40263

PM7_Dipole_Debye 3.69508

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.25

PM7_LUMO_Energy_ev -1.397

PM7_COSMO_Area_square_ang 358.05

PM7_COSMO_Volue_cubic_ang 413.51

PM7_Electron_Affinity_ev 1.397

PM7_Ionization_Energy_ev 9.25

PM7_Energy_Gap_ev 7.853

PM7_Global_Hardness_ev 3.9265

PM7_Global_Softness_ev 0.25467974022666495

PM7_Chemical_Potential_ev -5.3235

PM7_Electronigativity_ev 5.3235

PM7_Back_Donation_Energy_ev -0.981625

PM7_Electrophilicity_ev 3.6087676365720105

OPENEYE_Name (2~{S},5~{R},6~{R},13~{E})-5-hydroxy-13-(2-methoxyphenyl)imino-3,7-dioxa-1,10-diazatetracyclo[7.7.0.0^{2,6}.0^{11,16}]hexadeca-9,11(16)-diene-12,15-dione

SMILES c1ccc(c(c1)N=C2CC(=O)c3c(nc4n3C5C(C(CO5)O)OC4)C2=O)OC

Canonical_SMILES COc1ccccc1/N=C/1CC(=O)c2c(C1=O)nc1n2[C@H]2OC[C@H]([C@H]2OC1)O

InChI 1/C19H17N3O6/c1-26-13-5-3-2-4-9(13)20-10-6-11(23)16-15(17(10)25)21-14-8-27-18-12(24)7-28-19(18)22(14)16/h2-5,12,18-19,24H,6-8H2,1H3

InChI_3D 1S/C19H17N3O6/c1-26-13-5-3-2-4-9(13)20-10-6-11(23)16-15(17(10)25)21-14-8-27-18-12(24)7-28-19(18)22(14)16/h2-5,12,18-19,24H,6-8H2,1H3/b20-10+/t12-,18-,19+/m1/s1

AuxInfo 1/0/N:19,1,2,3,4,10,15,14,5,13,12,17,6,9,7,8,11,16,18,22,20,21,24,27,23,28,25,26/rA:45cCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;;s7;s8s10;s10s11;s9;;;s15s16;s16;;s7d9;s8s9s18;s5w13;d11;d12;s14s16;s15s18;s17;s6s19;s1;s2;s3;s4;s10;s10;s14;s14;s15;s15;s16;s17;s18;s19;s19;s19;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;4.9822,1.8656,0;4.9793,.8656,0;6.5196,1.361,0;3.2472,.8707,0;4.1177,2.3681,0;4.1118,.3681,0;3.2502,1.8707,0;7.5138,1.2536,0;6.6652,-1.9447,0;7.3276,-.4685,0;7.5327,-1.4472,0;6.3334,-.361,0;-.866,3.5104,0;5.9342,2.1718,0;5.9294,.5537,0;2.3856,2.3732,0;4.1206,3.3681,0;4.1088,-.6319,0;7.9178,.3388,0;5.924,-1.2733,0;9.1986,-.9113,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.0748,.4013,0;2.7551,.959,0;7.4804,1.7524,0;7.9993,1.3731,0;6.9579,-2.35,0;6.2926,-2.2781,0;7.8164,-.5739,0;7.7347,-1.9046,0;5.8334,-.3595,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;9.5692,-1.247,0;

Duplicates CHEMBL5199727_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199727_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199727_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199727_t1.sdf

Formula	C₁₉H₁₇N₃O₆
MW	383.36
InChIKey	JLFCMXXRFDKXOM-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	49
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.6
logP	1.222
PSA	112.24
MR	95.4768
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.17326
PM7_Total_Energy_ev	-4890.6377
PM7_Electronic_Energy_ev	-38631.40263
PM7_Dipole_Debye	3.69508
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.25
PM7_LUMO_Energy_ev	-1.397
PM7_COSMO_Area_square_ang	358.05
PM7_COSMO_Volue_cubic_ang	413.51
PM7_Electron_Affinity_ev	1.397
PM7_Ionization_Energy_ev	9.25
PM7_Energy_Gap_ev	7.853
PM7_Global_Hardness_ev	3.9265
PM7_Global_Softness_ev	0.25467974022666495
PM7_Chemical_Potential_ev	-5.3235
PM7_Electronigativity_ev	5.3235
PM7_Back_Donation_Energy_ev	-0.981625
PM7_Electrophilicity_ev	3.6087676365720105
OPENEYE_Name	(2~{S},5~{R},6~{R},13~{E})-5-hydroxy-13-(2-methoxyphenyl)imino-3,7-dioxa-1,10-diazatetracyclo[7.7.0.0^{2,6}.0^{11,16}]hexadeca-9,11(16)-diene-12,15-dione
SMILES	c1ccc(c(c1)N=C2CC(=O)c3c(nc4n3C5C(C(CO5)O)OC4)C2=O)OC
Canonical_SMILES	COc1ccccc1/N=C/1CC(=O)c2c(C1=O)nc1n2[C@H]2OC[C@H]([C@H]2OC1)O
InChI	1/C19H17N3O6/c1-26-13-5-3-2-4-9(13)20-10-6-11(23)16-15(17(10)25)21-14-8-27-18-12(24)7-28-19(18)22(14)16/h2-5,12,18-19,24H,6-8H2,1H3
InChI_3D	1S/C19H17N3O6/c1-26-13-5-3-2-4-9(13)20-10-6-11(23)16-15(17(10)25)21-14-8-27-18-12(24)7-28-19(18)22(14)16/h2-5,12,18-19,24H,6-8H2,1H3/b20-10+/t12-,18-,19+/m1/s1
AuxInfo	1/0/N:19,1,2,3,4,10,15,14,5,13,12,17,6,9,7,8,11,16,18,22,20,21,24,27,23,28,25,26/rA:45cCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;;s7;s8s10;s10s11;s9;;;s15s16;s16;;s7d9;s8s9s18;s5w13;d11;d12;s14s16;s15s18;s17;s6s19;s1;s2;s3;s4;s10;s10;s14;s14;s15;s15;s16;s17;s18;s19;s19;s19;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;4.9822,1.8656,0;4.9793,.8656,0;6.5196,1.361,0;3.2472,.8707,0;4.1177,2.3681,0;4.1118,.3681,0;3.2502,1.8707,0;7.5138,1.2536,0;6.6652,-1.9447,0;7.3276,-.4685,0;7.5327,-1.4472,0;6.3334,-.361,0;-.866,3.5104,0;5.9342,2.1718,0;5.9294,.5537,0;2.3856,2.3732,0;4.1206,3.3681,0;4.1088,-.6319,0;7.9178,.3388,0;5.924,-1.2733,0;9.1986,-.9113,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.0748,.4013,0;2.7551,.959,0;7.4804,1.7524,0;7.9993,1.3731,0;6.9579,-2.35,0;6.2926,-2.2781,0;7.8164,-.5739,0;7.7347,-1.9046,0;5.8334,-.3595,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;9.5692,-1.247,0;
Duplicates	CHEMBL5199727_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199727_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199727_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199727_t1.sdf