CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199981_s0_p0 (2542975)

Formula C₁₅H₁₇N₃O₅

MW 319.32

InChIKey AVEKZCPBKVYYRQ-PKSOQXRJNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.3

logP 1.3823

PSA 119.92

MR 84.0568

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.12877

PM7_Total_Energy_ev -4105.8876

PM7_Electronic_Energy_ev -28865.98993

PM7_Dipole_Debye 3.58783

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.218

PM7_LUMO_Energy_ev -0.765

PM7_COSMO_Area_square_ang 325.84

PM7_COSMO_Volue_cubic_ang 362.81

PM7_Electron_Affinity_ev 0.765

PM7_Ionization_Energy_ev 9.218

PM7_Energy_Gap_ev 8.453

PM7_Global_Hardness_ev 4.2265

PM7_Global_Softness_ev 0.2366023896841358

PM7_Chemical_Potential_ev -4.9915

PM7_Electronigativity_ev 4.9915

PM7_Back_Donation_Energy_ev -1.056625

PM7_Electrophilicity_ev 2.947482816751449

OPENEYE_Name (1~{R},3~{S})-1-[[5-(2,4-dihydroxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]piperidine-3-carboxylic acid

SMILES c1cc(cc(c1c2nnc(o2)CN3CCCC(C3)C(=O)O)O)O

Canonical_SMILES OC(=O)[C@H]1CCCN(C1)Cc1nnc(o1)c1ccc(cc1O)O

InChI 1/C15H17N3O5/c19-10-3-4-11(12(20)6-10)14-17-16-13(23-14)8-18-5-1-2-9(7-18)15(21)22/h3-4,6,9,19-20H,1-2,5,7-8H2,(H,21,22)/f/h21H

InChI_3D 1S/C15H17N3O5/c19-10-3-4-11(12(20)6-10)14-17-16-13(23-14)8-18-5-1-2-9(7-18)15(21)22/h3-4,6,9,19-20H,1-2,5,7-8H2,(H,21,22)/t9-/m0/s1

AuxInfo 1/1/N:10,11,2,1,12,3,13,15,14,5,4,6,8,7,9,17,16,18,21,22,19,23,20/E:(21,22)/F:10,11,2,1,12,3,13,15,14,5,4,6,8,7,9,17,16,18,21,22,23,19,20/rA:40cCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;;;;s10;s10;;s9s11s13;s8;d7;d8s16;s12s13s15;d9;s7s8;s5;s6;s9;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s21;s22;s23;/rC:-.673,7.2775,0;-1.2593,8.0877,0;-2.6679,7.0744,0;-1.0862,6.3612,0;-2.2546,7.9908,0;-2.0857,6.255,0;-.4999,5.5511,0;0,4.0104,0;2.5912,.7997,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,3.0104,0;.5017,5.5483,0;.8107,4.5957,0;0,2.0104,0;3.2333,.0331,0;-.8111,4.596,0;-2.8374,8.8034,0;-2.4968,5.3434,0;2.9341,1.7391,0;-.1756,7.3282,0;-1.0538,8.5435,0;-3.1655,7.026,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;.5,3.0104,0;-.5,3.0104,0;-3.335,8.7543,0;-2.2049,4.9375,0;3.4266,1.8254,0;

Duplicates CHEMBL5199981_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199981_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199981_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199981_s0_p0.sdf

Formula	C₁₅H₁₇N₃O₅
MW	319.32
InChIKey	AVEKZCPBKVYYRQ-PKSOQXRJNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.3
logP	1.3823
PSA	119.92
MR	84.0568
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.12877
PM7_Total_Energy_ev	-4105.8876
PM7_Electronic_Energy_ev	-28865.98993
PM7_Dipole_Debye	3.58783
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.218
PM7_LUMO_Energy_ev	-0.765
PM7_COSMO_Area_square_ang	325.84
PM7_COSMO_Volue_cubic_ang	362.81
PM7_Electron_Affinity_ev	0.765
PM7_Ionization_Energy_ev	9.218
PM7_Energy_Gap_ev	8.453
PM7_Global_Hardness_ev	4.2265
PM7_Global_Softness_ev	0.2366023896841358
PM7_Chemical_Potential_ev	-4.9915
PM7_Electronigativity_ev	4.9915
PM7_Back_Donation_Energy_ev	-1.056625
PM7_Electrophilicity_ev	2.947482816751449
OPENEYE_Name	(1~{R},3~{S})-1-[[5-(2,4-dihydroxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]piperidine-3-carboxylic acid
SMILES	c1cc(cc(c1c2nnc(o2)CN3CCCC(C3)C(=O)O)O)O
Canonical_SMILES	OC(=O)[C@H]1CCCN(C1)Cc1nnc(o1)c1ccc(cc1O)O
InChI	1/C15H17N3O5/c19-10-3-4-11(12(20)6-10)14-17-16-13(23-14)8-18-5-1-2-9(7-18)15(21)22/h3-4,6,9,19-20H,1-2,5,7-8H2,(H,21,22)/f/h21H
InChI_3D	1S/C15H17N3O5/c19-10-3-4-11(12(20)6-10)14-17-16-13(23-14)8-18-5-1-2-9(7-18)15(21)22/h3-4,6,9,19-20H,1-2,5,7-8H2,(H,21,22)/t9-/m0/s1
AuxInfo	1/1/N:10,11,2,1,12,3,13,15,14,5,4,6,8,7,9,17,16,18,21,22,19,23,20/E:(21,22)/F:10,11,2,1,12,3,13,15,14,5,4,6,8,7,9,17,16,18,21,22,23,19,20/rA:40cCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;;;;s10;s10;;s9s11s13;s8;d7;d8s16;s12s13s15;d9;s7s8;s5;s6;s9;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s21;s22;s23;/rC:-.673,7.2775,0;-1.2593,8.0877,0;-2.6679,7.0744,0;-1.0862,6.3612,0;-2.2546,7.9908,0;-2.0857,6.255,0;-.4999,5.5511,0;0,4.0104,0;2.5912,.7997,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,3.0104,0;.5017,5.5483,0;.8107,4.5957,0;0,2.0104,0;3.2333,.0331,0;-.8111,4.596,0;-2.8374,8.8034,0;-2.4968,5.3434,0;2.9341,1.7391,0;-.1756,7.3282,0;-1.0538,8.5435,0;-3.1655,7.026,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;.5,3.0104,0;-.5,3.0104,0;-3.335,8.7543,0;-2.2049,4.9375,0;3.4266,1.8254,0;
Duplicates	CHEMBL5199981_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199981_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199981_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199981_s0_p0.sdf