CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109724_t0 (10463)

Formula C₁₀H₁₇N₃O₂

MW 211.26

InChIKey ROFCRTOCTWJDBT-KZZMUEETNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 32

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 0.87

logP 1.8678

PSA 67.01

MR 56.8714

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.17738

PM7_Total_Energy_ev -2607.47439

PM7_Electronic_Energy_ev -15270.55173

PM7_Dipole_Debye 5.2726

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.488

PM7_LUMO_Energy_ev 0.623

PM7_COSMO_Area_square_ang 266.31

PM7_COSMO_Volue_cubic_ang 269.52

PM7_Electron_Affinity_ev -0.623

PM7_Ionization_Energy_ev 9.488

PM7_Energy_Gap_ev 10.111

PM7_Global_Hardness_ev 5.0555

PM7_Global_Softness_ev 0.19780437147660962

PM7_Chemical_Potential_ev -4.4325

PM7_Electronigativity_ev 4.4325

PM7_Back_Donation_Energy_ev -1.263875

PM7_Electrophilicity_ev 1.9431368064484225

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

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

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

InChI 1/C10H17N3O2/c1-8(2)13-10(14)15-5-3-4-9-6-11-7-12-9/h6-8H,3-5H2,1-2H3,(H,11,12)(H,13,14)/f/h11,13H

InChI_3D 1S/C10H17N3O2/c1-8(2)13-10(14)15-5-3-4-9-6-11-7-12-9/h6-8H,3-5H2,1-2H3,(H,11,12)(H,13,14)

AuxInfo 1/1/N:5,6,8,7,9,1,2,10,3,4,12,11,13,14,15/E:(1,2)/F:m/E:m/rA:32nCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHH/rB:;d1;;;;s3;s7;s8;s5s6;d2s3;s1s2;s4s10;d4;s4s9;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s12;s13;/rC:;1.6196,0,0;.3065,-.9519,0;-3.0433,-4.079,0;-4.7324,-5.7758,0;-4.5207,-3.787,0;-.2824,-1.7601,0;-.8712,-2.5684,0;-1.4601,-3.3766,0;-4.6266,-4.7814,0;1.3079,-.9519,0;.8072,.5907,0;-3.6322,-4.8872,0;-3.4488,-3.1649,0;-2.0489,-4.1848,0;-.4756,.1543,0;2.0953,.1539,0;-5.2296,-5.7228,0;-4.2352,-5.8287,0;-4.7853,-6.273,0;-4.0235,-3.8399,0;-5.0179,-3.7341,0;-4.4678,-3.2898,0;-.6865,-1.4657,0;.1218,-2.0546,0;-1.2753,-2.2739,0;-.4671,-2.8628,0;-1.8642,-3.0822,0;-1.056,-3.671,0;-5.1237,-4.7285,0;.8064,1.0907,0;-3.4294,-5.3443,0;

Duplicates CHEMBL109724_t0;CHEMBL350456_m2_t0;CHEMBL422809_m3_t0;CHEMBL2219756_m1_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109724_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109724_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109724_t0.sdf

Formula	C₁₀H₁₇N₃O₂
MW	211.26
InChIKey	ROFCRTOCTWJDBT-KZZMUEETNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	32
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	0.87
logP	1.8678
PSA	67.01
MR	56.8714
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.17738
PM7_Total_Energy_ev	-2607.47439
PM7_Electronic_Energy_ev	-15270.55173
PM7_Dipole_Debye	5.2726
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.488
PM7_LUMO_Energy_ev	0.623
PM7_COSMO_Area_square_ang	266.31
PM7_COSMO_Volue_cubic_ang	269.52
PM7_Electron_Affinity_ev	-0.623
PM7_Ionization_Energy_ev	9.488
PM7_Energy_Gap_ev	10.111
PM7_Global_Hardness_ev	5.0555
PM7_Global_Softness_ev	0.19780437147660962
PM7_Chemical_Potential_ev	-4.4325
PM7_Electronigativity_ev	4.4325
PM7_Back_Donation_Energy_ev	-1.263875
PM7_Electrophilicity_ev	1.9431368064484225
OPENEYE_Name	3-(1~{H}-imidazol-4-yl)propyl ~{N}-isopropylcarbamate
SMILES	c1c(nc[nH]1)CCCOC(=O)NC(C)C
Canonical_SMILES	CC(NC(=O)OCCCc1nc[nH]c1)C
InChI	1/C10H17N3O2/c1-8(2)13-10(14)15-5-3-4-9-6-11-7-12-9/h6-8H,3-5H2,1-2H3,(H,11,12)(H,13,14)/f/h11,13H
InChI_3D	1S/C10H17N3O2/c1-8(2)13-10(14)15-5-3-4-9-6-11-7-12-9/h6-8H,3-5H2,1-2H3,(H,11,12)(H,13,14)
AuxInfo	1/1/N:5,6,8,7,9,1,2,10,3,4,12,11,13,14,15/E:(1,2)/F:m/E:m/rA:32nCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHH/rB:;d1;;;;s3;s7;s8;s5s6;d2s3;s1s2;s4s10;d4;s4s9;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s12;s13;/rC:;1.6196,0,0;.3065,-.9519,0;-3.0433,-4.079,0;-4.7324,-5.7758,0;-4.5207,-3.787,0;-.2824,-1.7601,0;-.8712,-2.5684,0;-1.4601,-3.3766,0;-4.6266,-4.7814,0;1.3079,-.9519,0;.8072,.5907,0;-3.6322,-4.8872,0;-3.4488,-3.1649,0;-2.0489,-4.1848,0;-.4756,.1543,0;2.0953,.1539,0;-5.2296,-5.7228,0;-4.2352,-5.8287,0;-4.7853,-6.273,0;-4.0235,-3.8399,0;-5.0179,-3.7341,0;-4.4678,-3.2898,0;-.6865,-1.4657,0;.1218,-2.0546,0;-1.2753,-2.2739,0;-.4671,-2.8628,0;-1.8642,-3.0822,0;-1.056,-3.671,0;-5.1237,-4.7285,0;.8064,1.0907,0;-3.4294,-5.3443,0;
Duplicates	CHEMBL109724_t0;CHEMBL350456_m2_t0;CHEMBL422809_m3_t0;CHEMBL2219756_m1_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109724_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109724_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109724_t0.sdf