CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107240 (7710)

Formula C₁₅H₂₃N₇O₄

MW 365.39

InChIKey UGMNRYFLLYRWJZ-YPJDTSCHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 11

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -0.17

logP 1.5132

PSA 148.49

MR 92.5916

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.12757

PM7_Total_Energy_ev -4636.71844

PM7_Electronic_Energy_ev -38173.31129

PM7_Dipole_Debye 2.46414

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.148

PM7_LUMO_Energy_ev -0.557

PM7_COSMO_Area_square_ang 353.81

PM7_COSMO_Volue_cubic_ang 440.39

PM7_Electron_Affinity_ev 0.557

PM7_Ionization_Energy_ev 9.148

PM7_Energy_Gap_ev 8.591

PM7_Global_Hardness_ev 4.2955

PM7_Global_Softness_ev 0.23280176929344662

PM7_Chemical_Potential_ev -4.8525

PM7_Electronigativity_ev 4.8525

PM7_Back_Donation_Energy_ev -1.073875

PM7_Electrophilicity_ev 2.7408632580607613

OPENEYE_Name ~{tert}-butyl ~{N}-[3-(6-aminopurin-9-yl)propyl]-~{N}-[2-(hydroxyamino)-2-oxo-ethyl]carbamate

SMILES c1nc2c(c(n1)N)ncn2CCCN(C(=O)OC(C)(C)C)CC(=O)NO

Canonical_SMILES ONC(=O)CN(C(=O)OC(C)(C)C)CCCn1cnc2c1ncnc2N

InChI 1/C15H23N7O4/c1-15(2,3)26-14(24)21(7-10(23)20-25)5-4-6-22-9-19-11-12(16)17-8-18-13(11)22/h8-9,25H,4-7H2,1-3H3,(H,20,23)(H2,16,17,18)/f/h20H,16H2

InChI_3D 1S/C15H23N7O4/c1-15(2,3)26-14(24)21(7-10(23)20-25)5-4-6-22-9-19-11-12(16)17-8-18-13(11)22/h8-9,25H,4-7H2,1-3H3,(H,20,23)(H2,16,17,18)

AuxInfo 1/1/N:8,9,10,12,14,13,11,1,2,6,3,5,4,7,15,20,17,16,18,21,22,19,23,24,25,26/E:(1,2,3)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;;;;s6;;s12;s12;s8s9s10;d1s4;s1d5;d2s3;s2s4s13;s5;s6;s7s11s14;d6;d7;s21;s7s15;s1;s2;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s20;s20;s21;s25;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;5.018,-6.0465,0;2.3925,-6.3737,0;1.3632,-8.811,0;2.7754,-8.7371,0;1.2892,-7.3987,0;4.0398,-5.8385,0;2.4437,-3.7284,0;2.1348,-2.7774,0;2.7527,-4.6795,0;2.0323,-8.0679,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;5.3269,-6.9976,0;3.0617,-5.6306,0;5.6871,-5.3034,0;1.4144,-6.1657,0;6.3051,-7.2055,0;2.7015,-7.3248,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;.9916,-8.4764,0;1.7347,-9.1456,0;1.0286,-9.1826,0;2.4408,-9.1086,0;3.11,-8.3655,0;3.147,-9.0716,0;1.6238,-7.0272,0;.9546,-7.7703,0;.9177,-7.0641,0;4.1438,-5.3495,0;3.9358,-6.3276,0;1.9682,-3.8829,0;2.9193,-3.574,0;1.6592,-2.9319,0;2.6103,-2.6229,0;2.2772,-4.834,0;3.2282,-4.525,0;-.433,1.25,0;.433,1.25,0;4.9923,-7.3691,0;6.4596,-7.6811,0;

Duplicates CHEMBL107240

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107240.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107240.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107240.sdf

Formula	C₁₅H₂₃N₇O₄
MW	365.39
InChIKey	UGMNRYFLLYRWJZ-YPJDTSCHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	11
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-0.17
logP	1.5132
PSA	148.49
MR	92.5916
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.12757
PM7_Total_Energy_ev	-4636.71844
PM7_Electronic_Energy_ev	-38173.31129
PM7_Dipole_Debye	2.46414
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.148
PM7_LUMO_Energy_ev	-0.557
PM7_COSMO_Area_square_ang	353.81
PM7_COSMO_Volue_cubic_ang	440.39
PM7_Electron_Affinity_ev	0.557
PM7_Ionization_Energy_ev	9.148
PM7_Energy_Gap_ev	8.591
PM7_Global_Hardness_ev	4.2955
PM7_Global_Softness_ev	0.23280176929344662
PM7_Chemical_Potential_ev	-4.8525
PM7_Electronigativity_ev	4.8525
PM7_Back_Donation_Energy_ev	-1.073875
PM7_Electrophilicity_ev	2.7408632580607613
OPENEYE_Name	~{tert}-butyl ~{N}-[3-(6-aminopurin-9-yl)propyl]-~{N}-[2-(hydroxyamino)-2-oxo-ethyl]carbamate
SMILES	c1nc2c(c(n1)N)ncn2CCCN(C(=O)OC(C)(C)C)CC(=O)NO
Canonical_SMILES	ONC(=O)CN(C(=O)OC(C)(C)C)CCCn1cnc2c1ncnc2N
InChI	1/C15H23N7O4/c1-15(2,3)26-14(24)21(7-10(23)20-25)5-4-6-22-9-19-11-12(16)17-8-18-13(11)22/h8-9,25H,4-7H2,1-3H3,(H,20,23)(H2,16,17,18)/f/h20H,16H2
InChI_3D	1S/C15H23N7O4/c1-15(2,3)26-14(24)21(7-10(23)20-25)5-4-6-22-9-19-11-12(16)17-8-18-13(11)22/h8-9,25H,4-7H2,1-3H3,(H,20,23)(H2,16,17,18)
AuxInfo	1/1/N:8,9,10,12,14,13,11,1,2,6,3,5,4,7,15,20,17,16,18,21,22,19,23,24,25,26/E:(1,2,3)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;;;;s6;;s12;s12;s8s9s10;d1s4;s1d5;d2s3;s2s4s13;s5;s6;s7s11s14;d6;d7;s21;s7s15;s1;s2;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s20;s20;s21;s25;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;5.018,-6.0465,0;2.3925,-6.3737,0;1.3632,-8.811,0;2.7754,-8.7371,0;1.2892,-7.3987,0;4.0398,-5.8385,0;2.4437,-3.7284,0;2.1348,-2.7774,0;2.7527,-4.6795,0;2.0323,-8.0679,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;5.3269,-6.9976,0;3.0617,-5.6306,0;5.6871,-5.3034,0;1.4144,-6.1657,0;6.3051,-7.2055,0;2.7015,-7.3248,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;.9916,-8.4764,0;1.7347,-9.1456,0;1.0286,-9.1826,0;2.4408,-9.1086,0;3.11,-8.3655,0;3.147,-9.0716,0;1.6238,-7.0272,0;.9546,-7.7703,0;.9177,-7.0641,0;4.1438,-5.3495,0;3.9358,-6.3276,0;1.9682,-3.8829,0;2.9193,-3.574,0;1.6592,-2.9319,0;2.6103,-2.6229,0;2.2772,-4.834,0;3.2282,-4.525,0;-.433,1.25,0;.433,1.25,0;4.9923,-7.3691,0;6.4596,-7.6811,0;
Duplicates	CHEMBL107240
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107240.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107240.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107240.sdf