CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187104 (2528996)

Formula C₁₂H₁₈N₄O₅

MW 298.3

InChIKey NNUFTBAKDWNIHA-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.81

logP -1.8674

PSA 131.8

MR 72.3456

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.17917

PM7_Total_Energy_ev -3936.61101

PM7_Electronic_Energy_ev -28156.84199

PM7_Dipole_Debye 3.5853

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.092

PM7_LUMO_Energy_ev -0.402

PM7_COSMO_Area_square_ang 294.44

PM7_COSMO_Volue_cubic_ang 330.25

PM7_Electron_Affinity_ev 0.402

PM7_Ionization_Energy_ev 9.092

PM7_Energy_Gap_ev 8.69

PM7_Global_Hardness_ev 4.345

PM7_Global_Softness_ev 0.23014959723820483

PM7_Chemical_Potential_ev -4.747

PM7_Electronigativity_ev 4.747

PM7_Back_Donation_Energy_ev -1.08625

PM7_Electrophilicity_ev 2.5930965477560415

OPENEYE_Name [5-[(2~{S},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2~{H}-triazol-4-yl]-pyrrolidin-1-yl-methanone

SMILES c1(c(n[nH]n1)C2C(C(C(O2)CO)O)O)C(=O)N3CCCC3

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)c1n[nH]nc1C(=O)N1CCCC1

InChI 1/C12H18N4O5/c17-5-6-9(18)10(19)11(21-6)7-8(14-15-13-7)12(20)16-3-1-2-4-16/h6,9-11,17-19H,1-5H2,(H,13,14,15)/f/h15H

InChI_3D 1S/C12H18N4O5/c17-5-6-9(18)10(19)11(21-6)7-8(14-15-13-7)12(20)16-3-1-2-4-16/h6,9-11,17-19H,1-5H2,(H,13,14,15)/t6-,9-,10-,11+/m1/s1

AuxInfo 1/1/N:4,5,6,7,12,11,2,1,10,9,8,3,14,13,15,16,21,20,19,17,18/E:(1,2)(3,4)/F:m/E:m/rA:39cCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;s4;s5;s2;s8;s9;s10;s11;d1;d2;s13s14;s3s6s7;d3;s8s11;s9;s10;s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s12;s15;s19;s20;s21;/rC:;-.3065,.9518,0;-.5888,-.8082,0;-.018,-3.3357,0;.8981,-2.931,0;-.683,-2.589,0;.7986,-1.9344,0;-1.9711,1.4919,0;-1.5629,2.4047,0;-2.3078,3.0741,0;-3.1759,2.5745,0;-4.8403,2.0338,0;1.0015,0,0;.5008,1.5426,0;1.3133,.9518,0;-.1833,-1.7223,0;-1.5832,-.7024,0;-2.9664,1.592,0;-.5345,3.8206,0;-3.3356,4.4905,0;-5.7914,1.7249,0;.2304,-3.7697,0;-.4238,-3.6278,0;1.3876,-2.8292,0;1.0509,-3.4071,0;-1.0188,-2.9594,0;-1.0871,-2.2945,0;.8529,-1.4373,0;1.2986,-1.9367,0;-2.0738,1.0026,0;-1.1301,2.1544,0;-1.9363,3.4087,0;-3.3789,3.0315,0;-4.6858,1.5583,0;-4.9948,2.5094,0;1.789,1.1056,0;-.0372,3.7684,0;-3.132,4.9471,0;-5.8953,1.2358,0;

Duplicates CHEMBL5187104

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187104.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187104.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187104.sdf

Formula	C₁₂H₁₈N₄O₅
MW	298.3
InChIKey	NNUFTBAKDWNIHA-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.81
logP	-1.8674
PSA	131.8
MR	72.3456
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.17917
PM7_Total_Energy_ev	-3936.61101
PM7_Electronic_Energy_ev	-28156.84199
PM7_Dipole_Debye	3.5853
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.092
PM7_LUMO_Energy_ev	-0.402
PM7_COSMO_Area_square_ang	294.44
PM7_COSMO_Volue_cubic_ang	330.25
PM7_Electron_Affinity_ev	0.402
PM7_Ionization_Energy_ev	9.092
PM7_Energy_Gap_ev	8.69
PM7_Global_Hardness_ev	4.345
PM7_Global_Softness_ev	0.23014959723820483
PM7_Chemical_Potential_ev	-4.747
PM7_Electronigativity_ev	4.747
PM7_Back_Donation_Energy_ev	-1.08625
PM7_Electrophilicity_ev	2.5930965477560415
OPENEYE_Name	[5-[(2~{S},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2~{H}-triazol-4-yl]-pyrrolidin-1-yl-methanone
SMILES	c1(c(n[nH]n1)C2C(C(C(O2)CO)O)O)C(=O)N3CCCC3
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)c1n[nH]nc1C(=O)N1CCCC1
InChI	1/C12H18N4O5/c17-5-6-9(18)10(19)11(21-6)7-8(14-15-13-7)12(20)16-3-1-2-4-16/h6,9-11,17-19H,1-5H2,(H,13,14,15)/f/h15H
InChI_3D	1S/C12H18N4O5/c17-5-6-9(18)10(19)11(21-6)7-8(14-15-13-7)12(20)16-3-1-2-4-16/h6,9-11,17-19H,1-5H2,(H,13,14,15)/t6-,9-,10-,11+/m1/s1
AuxInfo	1/1/N:4,5,6,7,12,11,2,1,10,9,8,3,14,13,15,16,21,20,19,17,18/E:(1,2)(3,4)/F:m/E:m/rA:39cCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;s4;s5;s2;s8;s9;s10;s11;d1;d2;s13s14;s3s6s7;d3;s8s11;s9;s10;s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s12;s15;s19;s20;s21;/rC:;-.3065,.9518,0;-.5888,-.8082,0;-.018,-3.3357,0;.8981,-2.931,0;-.683,-2.589,0;.7986,-1.9344,0;-1.9711,1.4919,0;-1.5629,2.4047,0;-2.3078,3.0741,0;-3.1759,2.5745,0;-4.8403,2.0338,0;1.0015,0,0;.5008,1.5426,0;1.3133,.9518,0;-.1833,-1.7223,0;-1.5832,-.7024,0;-2.9664,1.592,0;-.5345,3.8206,0;-3.3356,4.4905,0;-5.7914,1.7249,0;.2304,-3.7697,0;-.4238,-3.6278,0;1.3876,-2.8292,0;1.0509,-3.4071,0;-1.0188,-2.9594,0;-1.0871,-2.2945,0;.8529,-1.4373,0;1.2986,-1.9367,0;-2.0738,1.0026,0;-1.1301,2.1544,0;-1.9363,3.4087,0;-3.3789,3.0315,0;-4.6858,1.5583,0;-4.9948,2.5094,0;1.789,1.1056,0;-.0372,3.7684,0;-3.132,4.9471,0;-5.8953,1.2358,0;
Duplicates	CHEMBL5187104
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187104.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187104.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187104.sdf