CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189984_t0 (2532136)

Formula C₁₈H₁₄ClN₃O₅

MW 387.78

InChIKey VJIPKVHSXJNMMA-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 3

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.2

logP 1.773

PSA 102.68

MR 93.6175

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.84785

PM7_Total_Energy_ev -4699.28156

PM7_Electronic_Energy_ev -35271.73847

PM7_Dipole_Debye 2.8567

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.952

PM7_LUMO_Energy_ev -1.775

PM7_COSMO_Area_square_ang 359.08

PM7_COSMO_Volue_cubic_ang 402.23

PM7_Electron_Affinity_ev 1.775

PM7_Ionization_Energy_ev 8.952

PM7_Energy_Gap_ev 7.177

PM7_Global_Hardness_ev 3.5885

PM7_Global_Softness_ev 0.2786679671171799

PM7_Chemical_Potential_ev -5.3635

PM7_Electronigativity_ev 5.3635

PM7_Back_Donation_Energy_ev -0.897125

PM7_Electrophilicity_ev 4.008239131949282

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

SMILES c1cc(cc(c1)Cl)NC2=CC(=O)c3c(nc4n3C5C(C(CO5)O)OC4)C2=O

Canonical_SMILES Clc1cccc(c1)NC1=CC(=O)c2c(C1=O)nc1n2[C@H]2OC[C@H]([C@H]2OC1)O

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

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

AuxInfo 1/0/N:1,3,2,4,10,15,14,6,5,13,12,17,9,7,8,11,16,18,27,21,19,20,23,26,22,24,25/rA:41cCCCCCCCCCCCCCCCCCCNNNOOOOOClHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;;;s7;s8s10;d10s11;s9;;;s15s16;s16;s7d9;s8s9s18;s5s13;d11;d12;s14s16;s15s18;s17;s6;s1;s2;s3;s4;s10;s14;s14;s15;s15;s16;s17;s18;s21;s26;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;4.9806,.1165,0;4.982,1.1165,0;6.5201,.6143,0;3.25,1.119,0;4.1138,-.3822,0;4.1167,1.6178,0;3.2485,.119,0;7.5148,.7174,0;6.6803,3.9193,0;7.3363,2.4402,0;7.5456,3.4181,0;6.3416,2.3371,0;5.9312,-.1939,0;5.9335,1.4242,0;2.3818,-.3797,0;4.1124,-1.3822,0;4.1182,2.6178,0;7.9229,1.6303,0;5.9362,3.2513,0;9.2092,2.8749,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.8173,1.3697,0;7.4792,.2187,0;7.9998,.5957,0;6.9748,4.3234,0;6.3092,4.2544,0;7.8255,2.5435,0;7.7496,3.8745,0;5.8416,2.3378,0;2.381,-.8797,0;9.5812,3.2089,0;

Duplicates CHEMBL5189984_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189984_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189984_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189984_t0.sdf

Formula	C₁₈H₁₄ClN₃O₅
MW	387.78
InChIKey	VJIPKVHSXJNMMA-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	3
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.2
logP	1.773
PSA	102.68
MR	93.6175
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.84785
PM7_Total_Energy_ev	-4699.28156
PM7_Electronic_Energy_ev	-35271.73847
PM7_Dipole_Debye	2.8567
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.952
PM7_LUMO_Energy_ev	-1.775
PM7_COSMO_Area_square_ang	359.08
PM7_COSMO_Volue_cubic_ang	402.23
PM7_Electron_Affinity_ev	1.775
PM7_Ionization_Energy_ev	8.952
PM7_Energy_Gap_ev	7.177
PM7_Global_Hardness_ev	3.5885
PM7_Global_Softness_ev	0.2786679671171799
PM7_Chemical_Potential_ev	-5.3635
PM7_Electronigativity_ev	5.3635
PM7_Back_Donation_Energy_ev	-0.897125
PM7_Electrophilicity_ev	4.008239131949282
OPENEYE_Name	(2~{S},5~{R},6~{R})-13-(3-chloroanilino)-5-hydroxy-3,7-dioxa-1,10-diazatetracyclo[7.7.0.0^{2,6}.0^{11,16}]hexadeca-9,11(16),13-triene-12,15-dione
SMILES	c1cc(cc(c1)Cl)NC2=CC(=O)c3c(nc4n3C5C(C(CO5)O)OC4)C2=O
Canonical_SMILES	Clc1cccc(c1)NC1=CC(=O)c2c(C1=O)nc1n2[C@H]2OC[C@H]([C@H]2OC1)O
InChI	1/C18H14ClN3O5/c19-8-2-1-3-9(4-8)20-10-5-11(23)15-14(16(10)25)21-13-7-26-17-12(24)6-27-18(17)22(13)15/h1-5,12,17-18,20,24H,6-7H2
InChI_3D	1S/C18H14ClN3O5/c19-8-2-1-3-9(4-8)20-10-5-11(23)15-14(16(10)25)21-13-7-26-17-12(24)6-27-18(17)22(13)15/h1-5,12,17-18,20,24H,6-7H2/t12-,17-,18+/m1/s1
AuxInfo	1/0/N:1,3,2,4,10,15,14,6,5,13,12,17,9,7,8,11,16,18,27,21,19,20,23,26,22,24,25/rA:41cCCCCCCCCCCCCCCCCCCNNNOOOOOClHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;;;s7;s8s10;d10s11;s9;;;s15s16;s16;s7d9;s8s9s18;s5s13;d11;d12;s14s16;s15s18;s17;s6;s1;s2;s3;s4;s10;s14;s14;s15;s15;s16;s17;s18;s21;s26;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;4.9806,.1165,0;4.982,1.1165,0;6.5201,.6143,0;3.25,1.119,0;4.1138,-.3822,0;4.1167,1.6178,0;3.2485,.119,0;7.5148,.7174,0;6.6803,3.9193,0;7.3363,2.4402,0;7.5456,3.4181,0;6.3416,2.3371,0;5.9312,-.1939,0;5.9335,1.4242,0;2.3818,-.3797,0;4.1124,-1.3822,0;4.1182,2.6178,0;7.9229,1.6303,0;5.9362,3.2513,0;9.2092,2.8749,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.8173,1.3697,0;7.4792,.2187,0;7.9998,.5957,0;6.9748,4.3234,0;6.3092,4.2544,0;7.8255,2.5435,0;7.7496,3.8745,0;5.8416,2.3378,0;2.381,-.8797,0;9.5812,3.2089,0;
Duplicates	CHEMBL5189984_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189984_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189984_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189984_t0.sdf