CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185277_p0 (2527044)

Formula C₁₆H₁₇N₃O₅

MW 331.33

InChIKey WHDBJPANQKPNKO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 24

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 -0.76

logP -0.0318

PSA 93.89

MR 83.7058

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.80119

PM7_Total_Energy_ev -4227.33514

PM7_Electronic_Energy_ev -31557.92695

PM7_Dipole_Debye 2.56229

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.51

PM7_LUMO_Energy_ev -1.279

PM7_COSMO_Area_square_ang 318.49

PM7_COSMO_Volue_cubic_ang 357.38

PM7_Electron_Affinity_ev 1.279

PM7_Ionization_Energy_ev 8.51

PM7_Energy_Gap_ev 7.231

PM7_Global_Hardness_ev 3.6155

PM7_Global_Softness_ev 0.27658691743880515

PM7_Chemical_Potential_ev -4.8945

PM7_Electronigativity_ev 4.8945

PM7_Back_Donation_Energy_ev -0.903875

PM7_Electrophilicity_ev 3.3129761098050063

OPENEYE_Name (2~{S},5~{R},6~{R})-5-hydroxy-13-pyrrolidin-1-yl-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 c12c(n3c(n1)COC4C3OCC4O)C(=O)C=C(C2=O)N5CCCC5

Canonical_SMILES O[C@@H]1CO[C@H]2[C@@H]1OCc1n2c2C(=O)C=C(C(=O)c2n1)N1CCCC1

InChI 1/C16H17N3O5/c20-9-5-8(18-3-1-2-4-18)14(22)12-13(9)19-11(17-12)7-23-15-10(21)6-24-16(15)19/h5,10,15-16,21H,1-4,6-7H2

InChI_3D 1S/C16H17N3O5/c20-9-5-8(18-3-1-2-4-18)14(22)12-13(9)19-11(17-12)7-23-15-10(21)6-24-16(15)19/h5,10,15-16,21H,1-4,6-7H2/t10-,15-,16+/m1/s1

AuxInfo 1/0/N:9,10,11,12,4,13,8,7,6,15,3,1,2,5,14,16,17,19,18,21,24,20,22,23/E:(1,2)(3,4)/rA:41cCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2s4;d4s5;s3;;s9;s9;s10;;;s13s14;s14;s1d3;s2s3s16;s7s11s12;d5;d6;s8s14;s13s16;s15;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s24;/rC:-.369,4.0413,0;.4962,4.5426,0;-.7079,5.6234,0;1.3645,3.0439,0;-.3675,3.0413,0;1.363,4.0439,0;.4993,2.5426,0;-1.116,6.5364,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.0741,7.4149,0;.4652,7.2433,0;1.2073,7.9135,0;.8734,6.3303,0;-1.1132,4.7093,0;.2868,5.5204,0;.5008,1.5426,0;-1.2328,2.5399,0;2.2283,4.5452,0;-.5295,7.3463,0;1.8677,6.4364,0;-.0949,9.0825,0;1.7979,2.7946,0;-1.5301,6.2561,0;-1.4639,6.8955,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;2.2768,7.8719,0;2.5499,7.2611,0;.31,7.7186,0;1.5006,8.3185,0;1.124,5.8977,0;.0083,9.5717,0;

Duplicates CHEMBL5185277_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185277_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185277_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185277_p0.sdf

Formula	C₁₆H₁₇N₃O₅
MW	331.33
InChIKey	WHDBJPANQKPNKO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	24
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	-0.76
logP	-0.0318
PSA	93.89
MR	83.7058
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.80119
PM7_Total_Energy_ev	-4227.33514
PM7_Electronic_Energy_ev	-31557.92695
PM7_Dipole_Debye	2.56229
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.51
PM7_LUMO_Energy_ev	-1.279
PM7_COSMO_Area_square_ang	318.49
PM7_COSMO_Volue_cubic_ang	357.38
PM7_Electron_Affinity_ev	1.279
PM7_Ionization_Energy_ev	8.51
PM7_Energy_Gap_ev	7.231
PM7_Global_Hardness_ev	3.6155
PM7_Global_Softness_ev	0.27658691743880515
PM7_Chemical_Potential_ev	-4.8945
PM7_Electronigativity_ev	4.8945
PM7_Back_Donation_Energy_ev	-0.903875
PM7_Electrophilicity_ev	3.3129761098050063
OPENEYE_Name	(2~{S},5~{R},6~{R})-5-hydroxy-13-pyrrolidin-1-yl-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	c12c(n3c(n1)COC4C3OCC4O)C(=O)C=C(C2=O)N5CCCC5
Canonical_SMILES	O[C@@H]1CO[C@H]2[C@@H]1OCc1n2c2C(=O)C=C(C(=O)c2n1)N1CCCC1
InChI	1/C16H17N3O5/c20-9-5-8(18-3-1-2-4-18)14(22)12-13(9)19-11(17-12)7-23-15-10(21)6-24-16(15)19/h5,10,15-16,21H,1-4,6-7H2
InChI_3D	1S/C16H17N3O5/c20-9-5-8(18-3-1-2-4-18)14(22)12-13(9)19-11(17-12)7-23-15-10(21)6-24-16(15)19/h5,10,15-16,21H,1-4,6-7H2/t10-,15-,16+/m1/s1
AuxInfo	1/0/N:9,10,11,12,4,13,8,7,6,15,3,1,2,5,14,16,17,19,18,21,24,20,22,23/E:(1,2)(3,4)/rA:41cCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2s4;d4s5;s3;;s9;s9;s10;;;s13s14;s14;s1d3;s2s3s16;s7s11s12;d5;d6;s8s14;s13s16;s15;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s24;/rC:-.369,4.0413,0;.4962,4.5426,0;-.7079,5.6234,0;1.3645,3.0439,0;-.3675,3.0413,0;1.363,4.0439,0;.4993,2.5426,0;-1.116,6.5364,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.0741,7.4149,0;.4652,7.2433,0;1.2073,7.9135,0;.8734,6.3303,0;-1.1132,4.7093,0;.2868,5.5204,0;.5008,1.5426,0;-1.2328,2.5399,0;2.2283,4.5452,0;-.5295,7.3463,0;1.8677,6.4364,0;-.0949,9.0825,0;1.7979,2.7946,0;-1.5301,6.2561,0;-1.4639,6.8955,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;2.2768,7.8719,0;2.5499,7.2611,0;.31,7.7186,0;1.5006,8.3185,0;1.124,5.8977,0;.0083,9.5717,0;
Duplicates	CHEMBL5185277_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185277_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185277_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185277_p0.sdf