CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194249_t1 (2536848)

Formula C₁₈H₁₄ClN₃O₅

MW 387.78

InChIKey BGCSNMCNMBKMBH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 45

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.16

logP 1.8668

PSA 103.01

MR 93.9948

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.95981

PM7_Total_Energy_ev -4699.35664

PM7_Electronic_Energy_ev -35659.81879

PM7_Dipole_Debye 4.54605

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.697

PM7_LUMO_Energy_ev -1.582

PM7_COSMO_Area_square_ang 356.78

PM7_COSMO_Volue_cubic_ang 404.15

PM7_Electron_Affinity_ev 1.582

PM7_Ionization_Energy_ev 9.697

PM7_Energy_Gap_ev 8.115

PM7_Global_Hardness_ev 4.0575

PM7_Global_Softness_ev 0.24645717806531114

PM7_Chemical_Potential_ev -5.6395

PM7_Electronigativity_ev 5.6395

PM7_Back_Donation_Energy_ev -1.014375

PM7_Electrophilicity_ev 3.919157147258164

OPENEYE_Name (2~{S},5~{R},6~{R},14~{E})-14-(3-chlorophenyl)imino-5-hydroxy-3,7-dioxa-1,10-diazatetracyclo[7.7.0.0^{2,6}.0^{11,16}]hexadeca-9,11(16)-diene-12,15-dione

SMILES c1cc(cc(c1)Cl)N=C2CC(=O)c3c(n4c(n3)COC5C4OCC5O)C2=O

Canonical_SMILES O[C@@H]1CO[C@H]2[C@@H]1OCc1n2c2C(=O)/C(=N/c3cccc(c3)Cl)/CC(=O)c2n1

InChI 1/C18H14ClN3O5/c19-8-2-1-3-9(4-8)20-10-5-11(23)14-15(16(10)25)22-13(21-14)7-26-17-12(24)6-27-18(17)22/h1-4,12,17-18,24H,5-7H2

InChI_3D 1S/C18H14ClN3O5/c19-8-2-1-3-9(4-8)20-10-5-11(23)14-15(16(10)25)22-13(21-14)7-26-17-12(24)6-27-18(17)22/h1-4,12,17-18,24H,5-7H2/b20-10+/t12-,17-,18+/m1/s1

AuxInfo 1/0/N:1,3,2,4,10,15,14,6,5,13,11,17,9,7,8,12,16,18,27,21,19,20,22,26,23,24,25/rA:41cCCCCCCCCCCCCCCCCCCNNNOOOOOClHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;;;s7s10;s8;s10s12;s9;;;s15s16;s16;s7d9;s8s9s18;s5w13;d11;d12;s14s16;s15s18;s17;s6;s1;s2;s3;s4;s10;s10;s14;s14;s15;s15;s16;s17;s18;s26;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;4.982,1.1165,0;4.9806,.1165,0;6.5201,.6143,0;3.25,1.119,0;4.1167,1.6178,0;4.1138,-.3822,0;3.2485,.119,0;7.5145,.5083,0;6.6707,-2.6912,0;7.331,-1.214,0;7.5375,-2.1924,0;6.3366,-1.108,0;5.9335,1.4242,0;5.9312,-.1939,0;2.3818,-.3797,0;4.1182,2.6178,0;4.1124,-1.3822,0;7.9199,-.4058,0;5.9285,-2.021,0;9.2026,-1.6541,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.7574,1.0329,0;3.0796,1.5891,0;7.4804,1.0072,0;7.9998,.6286,0;6.964,-3.0961,0;6.2986,-3.0252,0;7.8199,-1.3186,0;7.7402,-2.6495,0;5.8366,-1.1073,0;9.5737,-1.9892,0;

Duplicates CHEMBL5194249_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194249_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194249_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194249_t1.sdf

Formula	C₁₈H₁₄ClN₃O₅
MW	387.78
InChIKey	BGCSNMCNMBKMBH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	45
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.16
logP	1.8668
PSA	103.01
MR	93.9948
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.95981
PM7_Total_Energy_ev	-4699.35664
PM7_Electronic_Energy_ev	-35659.81879
PM7_Dipole_Debye	4.54605
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.697
PM7_LUMO_Energy_ev	-1.582
PM7_COSMO_Area_square_ang	356.78
PM7_COSMO_Volue_cubic_ang	404.15
PM7_Electron_Affinity_ev	1.582
PM7_Ionization_Energy_ev	9.697
PM7_Energy_Gap_ev	8.115
PM7_Global_Hardness_ev	4.0575
PM7_Global_Softness_ev	0.24645717806531114
PM7_Chemical_Potential_ev	-5.6395
PM7_Electronigativity_ev	5.6395
PM7_Back_Donation_Energy_ev	-1.014375
PM7_Electrophilicity_ev	3.919157147258164
OPENEYE_Name	(2~{S},5~{R},6~{R},14~{E})-14-(3-chlorophenyl)imino-5-hydroxy-3,7-dioxa-1,10-diazatetracyclo[7.7.0.0^{2,6}.0^{11,16}]hexadeca-9,11(16)-diene-12,15-dione
SMILES	c1cc(cc(c1)Cl)N=C2CC(=O)c3c(n4c(n3)COC5C4OCC5O)C2=O
Canonical_SMILES	O[C@@H]1CO[C@H]2[C@@H]1OCc1n2c2C(=O)/C(=N/c3cccc(c3)Cl)/CC(=O)c2n1
InChI	1/C18H14ClN3O5/c19-8-2-1-3-9(4-8)20-10-5-11(23)14-15(16(10)25)22-13(21-14)7-26-17-12(24)6-27-18(17)22/h1-4,12,17-18,24H,5-7H2
InChI_3D	1S/C18H14ClN3O5/c19-8-2-1-3-9(4-8)20-10-5-11(23)14-15(16(10)25)22-13(21-14)7-26-17-12(24)6-27-18(17)22/h1-4,12,17-18,24H,5-7H2/b20-10+/t12-,17-,18+/m1/s1
AuxInfo	1/0/N:1,3,2,4,10,15,14,6,5,13,11,17,9,7,8,12,16,18,27,21,19,20,22,26,23,24,25/rA:41cCCCCCCCCCCCCCCCCCCNNNOOOOOClHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;;;s7s10;s8;s10s12;s9;;;s15s16;s16;s7d9;s8s9s18;s5w13;d11;d12;s14s16;s15s18;s17;s6;s1;s2;s3;s4;s10;s10;s14;s14;s15;s15;s16;s17;s18;s26;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;4.982,1.1165,0;4.9806,.1165,0;6.5201,.6143,0;3.25,1.119,0;4.1167,1.6178,0;4.1138,-.3822,0;3.2485,.119,0;7.5145,.5083,0;6.6707,-2.6912,0;7.331,-1.214,0;7.5375,-2.1924,0;6.3366,-1.108,0;5.9335,1.4242,0;5.9312,-.1939,0;2.3818,-.3797,0;4.1182,2.6178,0;4.1124,-1.3822,0;7.9199,-.4058,0;5.9285,-2.021,0;9.2026,-1.6541,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.7574,1.0329,0;3.0796,1.5891,0;7.4804,1.0072,0;7.9998,.6286,0;6.964,-3.0961,0;6.2986,-3.0252,0;7.8199,-1.3186,0;7.7402,-2.6495,0;5.8366,-1.1073,0;9.5737,-1.9892,0;
Duplicates	CHEMBL5194249_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194249_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194249_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194249_t1.sdf