CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109724_t1 (10464)

Formula C₁₀H₁₇N₃O₂

MW 211.26

InChIKey ROFCRTOCTWJDBT-BAINRFMONA-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 -75.71076

PM7_Total_Energy_ev -2607.49602

PM7_Electronic_Energy_ev -15286.46692

PM7_Dipole_Debye 4.38882

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.481

PM7_LUMO_Energy_ev 0.602

PM7_COSMO_Area_square_ang 266.29

PM7_COSMO_Volue_cubic_ang 270.78

PM7_Electron_Affinity_ev -0.602

PM7_Ionization_Energy_ev 9.481

PM7_Energy_Gap_ev 10.083

PM7_Global_Hardness_ev 5.0415

PM7_Global_Softness_ev 0.19835366458395318

PM7_Chemical_Potential_ev -4.4395

PM7_Electronigativity_ev 4.4395

PM7_Back_Donation_Energy_ev -1.260375

PM7_Electrophilicity_ev 1.9546920807299415

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

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

Canonical_SMILES CC(NC(=O)OCCCc1[nH]cnc1)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/h12-13H

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;s2s3;s1d2;s4s10;d4;s4s9;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s13;/rC:;1.3131,.9519,0;-.3065,.9519,0;-4.8541,1.5171,0;-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;-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;-6.9196,.8216,0;.4999,2.0426,0;-5.9094,2.3148,0;

Duplicates CHEMBL109724_t1;CHEMBL350456_m2_t1;CHEMBL422809_m3_t1;CHEMBL2219756_m1_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109724_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109724_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109724_t1.sdf

Formula	C₁₀H₁₇N₃O₂
MW	211.26
InChIKey	ROFCRTOCTWJDBT-BAINRFMONA-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	-75.71076
PM7_Total_Energy_ev	-2607.49602
PM7_Electronic_Energy_ev	-15286.46692
PM7_Dipole_Debye	4.38882
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.481
PM7_LUMO_Energy_ev	0.602
PM7_COSMO_Area_square_ang	266.29
PM7_COSMO_Volue_cubic_ang	270.78
PM7_Electron_Affinity_ev	-0.602
PM7_Ionization_Energy_ev	9.481
PM7_Energy_Gap_ev	10.083
PM7_Global_Hardness_ev	5.0415
PM7_Global_Softness_ev	0.19835366458395318
PM7_Chemical_Potential_ev	-4.4395
PM7_Electronigativity_ev	4.4395
PM7_Back_Donation_Energy_ev	-1.260375
PM7_Electrophilicity_ev	1.9546920807299415
OPENEYE_Name	3-(1~{H}-imidazol-5-yl)propyl ~{N}-isopropylcarbamate
SMILES	c1c([nH]cn1)CCCOC(=O)NC(C)C
Canonical_SMILES	CC(NC(=O)OCCCc1[nH]cnc1)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/h12-13H
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;s2s3;s1d2;s4s10;d4;s4s9;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s13;/rC:;1.3131,.9519,0;-.3065,.9519,0;-4.8541,1.5171,0;-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;-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;-6.9196,.8216,0;.4999,2.0426,0;-5.9094,2.3148,0;
Duplicates	CHEMBL109724_t1;CHEMBL350456_m2_t1;CHEMBL422809_m3_t1;CHEMBL2219756_m1_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109724_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109724_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109724_t1.sdf