CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185011_t0 (2526763)

Formula C₁₈H₁₅N₃O₅

MW 353.33

InChIKey RRAGARRZPJPWTB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 26

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 -0.42

logP 1.1196

PSA 102.68

MR 88.6075

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.48397

PM7_Total_Energy_ev -4445.69038

PM7_Electronic_Energy_ev -33389.4175

PM7_Dipole_Debye 7.10863

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.688

PM7_LUMO_Energy_ev -1.717

PM7_COSMO_Area_square_ang 339.41

PM7_COSMO_Volue_cubic_ang 378.9

PM7_Electron_Affinity_ev 1.717

PM7_Ionization_Energy_ev 8.688

PM7_Energy_Gap_ev 6.971

PM7_Global_Hardness_ev 3.4855

PM7_Global_Softness_ev 0.2869028833739779

PM7_Chemical_Potential_ev -5.2025

PM7_Electronigativity_ev 5.2025

PM7_Back_Donation_Energy_ev -0.871375

PM7_Electrophilicity_ev 3.8826576172715535

OPENEYE_Name (2~{S},5~{R},6~{R})-14-anilino-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 c1ccc(cc1)NC2=CC(=O)c3c(n4c(n3)COC5C4OCC5O)C2=O

Canonical_SMILES O[C@@H]1CO[C@H]2[C@@H]1OCc1n2c2C(=O)C(=CC(=O)c2n1)Nc1ccccc1

InChI 1/C18H15N3O5/c22-11-6-10(19-9-4-2-1-3-5-9)16(24)15-14(11)20-13-8-25-17-12(23)7-26-18(17)21(13)15/h1-6,12,17-19,23H,7-8H2

InChI_3D 1S/C18H15N3O5/c22-11-6-10(19-9-4-2-1-3-5-9)16(24)15-14(11)20-13-8-25-17-12(23)7-26-18(17)21(13)15/h1-6,12,17-19,23H,7-8H2/t12-,17-,18+/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,10,15,14,6,13,11,17,9,7,8,12,16,18,21,19,20,22,26,23,24,25/E:(2,3)(4,5)/rA:41cCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;;s7s10;s8;d10s12;s9;;;s15s16;s16;s7d9;s8s9s18;s6s13;d11;d12;s14s16;s15s18;s17;s1;s2;s3;s4;s5;s10;s14;s14;s15;s15;s16;s17;s18;s21;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.5981,5.2604,0;-1.7321,5.7604,0;-2.9345,6.8431,0;-1.7321,3.7604,0;-2.5981,4.2604,0;-.866,5.2604,0;-.866,4.2604,0;-3.3412,7.7566,0;-.1497,8.6302,0;-1.7589,8.4611,0;-1.0158,9.1302,0;-1.3522,7.5476,0;-3.3412,5.9295,0;-1.94,6.7385,0;0,3.7604,0;-3.4641,3.7604,0;0,5.7604,0;-2.7534,8.5656,0;-.3577,7.6521,0;-2.3163,10.3012,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7321,3.2604,0;-3.7557,7.477,0;-3.6885,8.1163,0;.0536,9.087,0;.3258,8.4757,0;-1.9134,8.9366,0;-.7219,9.5347,0;-1.1022,7.1146,0;.433,4.0104,0;-2.2123,10.7903,0;

Duplicates CHEMBL5185011_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185011_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185011_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185011_t0.sdf

Formula	C₁₈H₁₅N₃O₅
MW	353.33
InChIKey	RRAGARRZPJPWTB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	26
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	-0.42
logP	1.1196
PSA	102.68
MR	88.6075
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.48397
PM7_Total_Energy_ev	-4445.69038
PM7_Electronic_Energy_ev	-33389.4175
PM7_Dipole_Debye	7.10863
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.688
PM7_LUMO_Energy_ev	-1.717
PM7_COSMO_Area_square_ang	339.41
PM7_COSMO_Volue_cubic_ang	378.9
PM7_Electron_Affinity_ev	1.717
PM7_Ionization_Energy_ev	8.688
PM7_Energy_Gap_ev	6.971
PM7_Global_Hardness_ev	3.4855
PM7_Global_Softness_ev	0.2869028833739779
PM7_Chemical_Potential_ev	-5.2025
PM7_Electronigativity_ev	5.2025
PM7_Back_Donation_Energy_ev	-0.871375
PM7_Electrophilicity_ev	3.8826576172715535
OPENEYE_Name	(2~{S},5~{R},6~{R})-14-anilino-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	c1ccc(cc1)NC2=CC(=O)c3c(n4c(n3)COC5C4OCC5O)C2=O
Canonical_SMILES	O[C@@H]1CO[C@H]2[C@@H]1OCc1n2c2C(=O)C(=CC(=O)c2n1)Nc1ccccc1
InChI	1/C18H15N3O5/c22-11-6-10(19-9-4-2-1-3-5-9)16(24)15-14(11)20-13-8-25-17-12(23)7-26-18(17)21(13)15/h1-6,12,17-19,23H,7-8H2
InChI_3D	1S/C18H15N3O5/c22-11-6-10(19-9-4-2-1-3-5-9)16(24)15-14(11)20-13-8-25-17-12(23)7-26-18(17)21(13)15/h1-6,12,17-19,23H,7-8H2/t12-,17-,18+/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,10,15,14,6,13,11,17,9,7,8,12,16,18,21,19,20,22,26,23,24,25/E:(2,3)(4,5)/rA:41cCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;;s7s10;s8;d10s12;s9;;;s15s16;s16;s7d9;s8s9s18;s6s13;d11;d12;s14s16;s15s18;s17;s1;s2;s3;s4;s5;s10;s14;s14;s15;s15;s16;s17;s18;s21;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.5981,5.2604,0;-1.7321,5.7604,0;-2.9345,6.8431,0;-1.7321,3.7604,0;-2.5981,4.2604,0;-.866,5.2604,0;-.866,4.2604,0;-3.3412,7.7566,0;-.1497,8.6302,0;-1.7589,8.4611,0;-1.0158,9.1302,0;-1.3522,7.5476,0;-3.3412,5.9295,0;-1.94,6.7385,0;0,3.7604,0;-3.4641,3.7604,0;0,5.7604,0;-2.7534,8.5656,0;-.3577,7.6521,0;-2.3163,10.3012,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7321,3.2604,0;-3.7557,7.477,0;-3.6885,8.1163,0;.0536,9.087,0;.3258,8.4757,0;-1.9134,8.9366,0;-.7219,9.5347,0;-1.1022,7.1146,0;.433,4.0104,0;-2.2123,10.7903,0;
Duplicates	CHEMBL5185011_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185011_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185011_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185011_t0.sdf