CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109744_t1 (10491)

Formula C₁₁H₁₉N₃O₂

MW 225.29

InChIKey LTDWZDWLOVWJLS-KGCNKATMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.26

logP 2.2579

PSA 67.01

MR 61.7164

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.44874

PM7_Total_Energy_ev -2757.52065

PM7_Electronic_Energy_ev -17104.42473

PM7_Dipole_Debye 4.576

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.468

PM7_LUMO_Energy_ev 0.616

PM7_COSMO_Area_square_ang 279.34

PM7_COSMO_Volue_cubic_ang 292.1

PM7_Electron_Affinity_ev -0.616

PM7_Ionization_Energy_ev 9.468

PM7_Energy_Gap_ev 10.084

PM7_Global_Hardness_ev 5.042

PM7_Global_Softness_ev 0.19833399444664815

PM7_Chemical_Potential_ev -4.426

PM7_Electronigativity_ev 4.426

PM7_Back_Donation_Energy_ev -1.2605

PM7_Electrophilicity_ev 1.9426295120983736

OPENEYE_Name 3-(1~{H}-imidazol-5-yl)propyl ~{N}-~{tert}-butylcarbamate

SMILES c1c([nH]cn1)CCCOC(=O)NC(C)(C)C

Canonical_SMILES O=C(NC(C)(C)C)OCCCc1[nH]cnc1

InChI 1/C11H19N3O2/c1-11(2,3)14-10(15)16-6-4-5-9-7-12-8-13-9/h7-8H,4-6H2,1-3H3,(H,12,13)(H,14,15)/f/h13-14H

InChI_3D 1S/C11H19N3O2/c1-11(2,3)14-10(15)16-6-4-5-9-7-12-8-13-9/h7-8H,4-6H2,1-3H3,(H,12,13)(H,14,15)

AuxInfo 1/1/N:5,6,7,9,8,10,1,2,3,4,11,13,12,14,15,16/E:(1,2,3)/F:m/E:m/rA:35nCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHH/rB:;d1;;;;;s3;s8;s9;s5s6s7;s2s3;s1d2;s4s11;d4;s4s10;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s12;s14;/rC:;1.3131,.9519,0;-.3065,.9519,0;-4.8541,1.5171,0;-7.291,.4869,0;-7.2176,1.8992,0;-5.8787,.4134,0;-1.2577,1.2606,0;-2.2089,1.5692,0;-3.16,1.8779,0;-6.5482,1.1563,0;.5007,1.5426,0;1.0014,0,0;-5.8053,1.8257,0;-4.6458,.539,0;-4.1112,2.1865,0;-.2944,-.4041,0;1.7888,1.1058,0;-6.9563,.1155,0;-7.6257,.8583,0;-7.6625,.1522,0;-7.589,1.5645,0;-6.8461,2.2339,0;-7.5523,2.2706,0;-5.5073,.7481,0;-6.2502,.0787,0;-5.544,.042,0;-1.412,.785,0;-1.1034,1.7361,0;-2.3632,1.0936,0;-2.0545,2.0448,0;-3.3144,1.4023,0;-3.0057,2.3534,0;.4999,2.0426,0;-5.9094,2.3148,0;

Duplicates CHEMBL109744_t1;CHEMBL337456_m3_t1;CHEMBL2219752_m1_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109744_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109744_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109744_t1.sdf

Formula	C₁₁H₁₉N₃O₂
MW	225.29
InChIKey	LTDWZDWLOVWJLS-KGCNKATMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.26
logP	2.2579
PSA	67.01
MR	61.7164
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.44874
PM7_Total_Energy_ev	-2757.52065
PM7_Electronic_Energy_ev	-17104.42473
PM7_Dipole_Debye	4.576
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.468
PM7_LUMO_Energy_ev	0.616
PM7_COSMO_Area_square_ang	279.34
PM7_COSMO_Volue_cubic_ang	292.1
PM7_Electron_Affinity_ev	-0.616
PM7_Ionization_Energy_ev	9.468
PM7_Energy_Gap_ev	10.084
PM7_Global_Hardness_ev	5.042
PM7_Global_Softness_ev	0.19833399444664815
PM7_Chemical_Potential_ev	-4.426
PM7_Electronigativity_ev	4.426
PM7_Back_Donation_Energy_ev	-1.2605
PM7_Electrophilicity_ev	1.9426295120983736
OPENEYE_Name	3-(1~{H}-imidazol-5-yl)propyl ~{N}-~{tert}-butylcarbamate
SMILES	c1c([nH]cn1)CCCOC(=O)NC(C)(C)C
Canonical_SMILES	O=C(NC(C)(C)C)OCCCc1[nH]cnc1
InChI	1/C11H19N3O2/c1-11(2,3)14-10(15)16-6-4-5-9-7-12-8-13-9/h7-8H,4-6H2,1-3H3,(H,12,13)(H,14,15)/f/h13-14H
InChI_3D	1S/C11H19N3O2/c1-11(2,3)14-10(15)16-6-4-5-9-7-12-8-13-9/h7-8H,4-6H2,1-3H3,(H,12,13)(H,14,15)
AuxInfo	1/1/N:5,6,7,9,8,10,1,2,3,4,11,13,12,14,15,16/E:(1,2,3)/F:m/E:m/rA:35nCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHH/rB:;d1;;;;;s3;s8;s9;s5s6s7;s2s3;s1d2;s4s11;d4;s4s10;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s12;s14;/rC:;1.3131,.9519,0;-.3065,.9519,0;-4.8541,1.5171,0;-7.291,.4869,0;-7.2176,1.8992,0;-5.8787,.4134,0;-1.2577,1.2606,0;-2.2089,1.5692,0;-3.16,1.8779,0;-6.5482,1.1563,0;.5007,1.5426,0;1.0014,0,0;-5.8053,1.8257,0;-4.6458,.539,0;-4.1112,2.1865,0;-.2944,-.4041,0;1.7888,1.1058,0;-6.9563,.1155,0;-7.6257,.8583,0;-7.6625,.1522,0;-7.589,1.5645,0;-6.8461,2.2339,0;-7.5523,2.2706,0;-5.5073,.7481,0;-6.2502,.0787,0;-5.544,.042,0;-1.412,.785,0;-1.1034,1.7361,0;-2.3632,1.0936,0;-2.0545,2.0448,0;-3.3144,1.4023,0;-3.0057,2.3534,0;.4999,2.0426,0;-5.9094,2.3148,0;
Duplicates	CHEMBL109744_t1;CHEMBL337456_m3_t1;CHEMBL2219752_m1_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109744_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109744_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109744_t1.sdf