CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109744_t0 (10490)

Formula C₁₁H₁₉N₃O₂

MW 225.29

InChIKey LTDWZDWLOVWJLS-ROUYVKNBNA-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 -81.88909

PM7_Total_Energy_ev -2757.49803

PM7_Electronic_Energy_ev -17087.98034

PM7_Dipole_Debye 5.00911

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.476

PM7_LUMO_Energy_ev 0.635

PM7_COSMO_Area_square_ang 279.14

PM7_COSMO_Volue_cubic_ang 291.37

PM7_Electron_Affinity_ev -0.635

PM7_Ionization_Energy_ev 9.476

PM7_Energy_Gap_ev 10.111

PM7_Global_Hardness_ev 5.0555

PM7_Global_Softness_ev 0.19780437147660962

PM7_Chemical_Potential_ev -4.4205

PM7_Electronigativity_ev 4.4205

PM7_Back_Donation_Energy_ev -1.263875

PM7_Electrophilicity_ev 1.932629833844328

OPENEYE_Name 3-(1~{H}-imidazol-4-yl)propyl ~{N}-~{tert}-butylcarbamate

SMILES c1c(nc[nH]1)CCCOC(=O)NC(C)(C)C

Canonical_SMILES O=C(NC(C)(C)C)OCCCc1nc[nH]c1

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/h12,14H

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;d2s3;s1s2;s4s11;d4;s4s10;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;/rC:;1.6196,0,0;.3065,-.9519,0;-1.6434,-5.0989,0;-1.4212,-7.7353,0;-2.7408,-7.2268,0;-.9127,-6.4157,0;-.2824,-1.7601,0;-.8712,-2.5684,0;-1.4601,-3.3766,0;-1.8267,-6.8213,0;1.3079,-.9519,0;.8072,.5907,0;-2.2323,-5.9072,0;-.649,-5.2048,0;-2.0489,-4.1848,0;-.4756,.1543,0;2.0953,.1539,0;-.9642,-7.5326,0;-1.8783,-7.9381,0;-1.2185,-8.1924,0;-2.5381,-7.6838,0;-2.9436,-6.7697,0;-3.1979,-7.4295,0;-1.1154,-5.9587,0;-.7099,-6.8728,0;-.4556,-6.213,0;-.6865,-1.4657,0;.1218,-2.0546,0;-1.2753,-2.2739,0;-.4671,-2.8628,0;-1.056,-3.671,0;-1.8642,-3.0822,0;.8064,1.0907,0;-2.7295,-5.8542,0;

Duplicates CHEMBL109744_t0;CHEMBL337456_m3_t0;CHEMBL2219752_m1_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109744_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109744_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109744_t0.sdf

Formula	C₁₁H₁₉N₃O₂
MW	225.29
InChIKey	LTDWZDWLOVWJLS-ROUYVKNBNA-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	-81.88909
PM7_Total_Energy_ev	-2757.49803
PM7_Electronic_Energy_ev	-17087.98034
PM7_Dipole_Debye	5.00911
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.476
PM7_LUMO_Energy_ev	0.635
PM7_COSMO_Area_square_ang	279.14
PM7_COSMO_Volue_cubic_ang	291.37
PM7_Electron_Affinity_ev	-0.635
PM7_Ionization_Energy_ev	9.476
PM7_Energy_Gap_ev	10.111
PM7_Global_Hardness_ev	5.0555
PM7_Global_Softness_ev	0.19780437147660962
PM7_Chemical_Potential_ev	-4.4205
PM7_Electronigativity_ev	4.4205
PM7_Back_Donation_Energy_ev	-1.263875
PM7_Electrophilicity_ev	1.932629833844328
OPENEYE_Name	3-(1~{H}-imidazol-4-yl)propyl ~{N}-~{tert}-butylcarbamate
SMILES	c1c(nc[nH]1)CCCOC(=O)NC(C)(C)C
Canonical_SMILES	O=C(NC(C)(C)C)OCCCc1nc[nH]c1
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/h12,14H
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;d2s3;s1s2;s4s11;d4;s4s10;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;/rC:;1.6196,0,0;.3065,-.9519,0;-1.6434,-5.0989,0;-1.4212,-7.7353,0;-2.7408,-7.2268,0;-.9127,-6.4157,0;-.2824,-1.7601,0;-.8712,-2.5684,0;-1.4601,-3.3766,0;-1.8267,-6.8213,0;1.3079,-.9519,0;.8072,.5907,0;-2.2323,-5.9072,0;-.649,-5.2048,0;-2.0489,-4.1848,0;-.4756,.1543,0;2.0953,.1539,0;-.9642,-7.5326,0;-1.8783,-7.9381,0;-1.2185,-8.1924,0;-2.5381,-7.6838,0;-2.9436,-6.7697,0;-3.1979,-7.4295,0;-1.1154,-5.9587,0;-.7099,-6.8728,0;-.4556,-6.213,0;-.6865,-1.4657,0;.1218,-2.0546,0;-1.2753,-2.2739,0;-.4671,-2.8628,0;-1.056,-3.671,0;-1.8642,-3.0822,0;.8064,1.0907,0;-2.7295,-5.8542,0;
Duplicates	CHEMBL109744_t0;CHEMBL337456_m3_t0;CHEMBL2219752_m1_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109744_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109744_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109744_t0.sdf