CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112099_m2_t0 (13235)

Formula C₁₃H₁₅N₃O₂

MW 245.28

InChIKey MUCNSTQIBPDHKD-NLMIROKBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.63

logP 2.2205

PSA 81

MR 67.2756

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.62557

PM7_Total_Energy_ev -2948.09495

PM7_Electronic_Energy_ev -17873.94195

PM7_Dipole_Debye 7.76809

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.298

PM7_LUMO_Energy_ev -0.248

PM7_COSMO_Area_square_ang 286.16

PM7_COSMO_Volue_cubic_ang 295.04

PM7_Electron_Affinity_ev 0.248

PM7_Ionization_Energy_ev 9.298

PM7_Energy_Gap_ev 9.05

PM7_Global_Hardness_ev 4.525

PM7_Global_Softness_ev 0.22099447513812154

PM7_Chemical_Potential_ev -4.773

PM7_Electronigativity_ev 4.773

PM7_Back_Donation_Energy_ev -1.13125

PM7_Electrophilicity_ev 2.5172960220994476

OPENEYE_Name 4-[3-(1~{H}-imidazol-4-yl)propoxy]benzamide

SMILES c1cc(ccc1C(=O)N)OCCCc2c[nH]cn2

Canonical_SMILES NC(=O)c1ccc(cc1)OCCCc1c[nH]cn1

InChI 1/C13H15N3O2/c14-13(17)10-3-5-12(6-4-10)18-7-1-2-11-8-15-9-16-11/h3-6,8-9H,1-2,7H2,(H2,14,17)(H,15,16)/f/h15H,14H2

InChI_3D 1S/C13H15N3O2/c14-13(17)10-3-5-12(6-4-10)18-7-1-2-11-8-15-9-16-11/h3-6,8-9H,1-2,7H2,(H2,14,17)(H,15,16)

AuxInfo 1/1/N:12,11,1,2,3,4,13,5,6,7,9,8,10,16,15,14,17,18/E:(3,4)(5,6)/F:m/E:m/rA:33nCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;s7;s9;s11;s12;d6s9;s5s6;s10;d10;s8s13;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s15;s16;s16;/rC:-4.4559,-3.0562,0;-4.6395,-4.7815,0;-3.4563,-3.1626,0;-3.64,-4.8879,0;;1.6196,0,0;-5.0424,-3.8662,0;-3.0433,-4.079,0;.3065,-.9519,0;-6.0368,-3.7604,0;-.2824,-1.7601,0;-.8712,-2.5684,0;-1.4601,-3.3766,0;1.3079,-.9519,0;.8072,.5907,0;-6.6257,-4.5686,0;-6.4423,-2.8463,0;-2.0489,-4.1848,0;-4.6593,-2.5995,0;-4.9346,-5.1852,0;-3.1631,-2.7576,0;-3.4386,-5.3455,0;-.4756,.1543,0;2.0953,.1539,0;.1218,-2.0546,0;-.6865,-1.4657,0;-.4671,-2.8628,0;-1.2753,-2.2739,0;-1.056,-3.671,0;-1.8642,-3.0822,0;.8064,1.0907,0;-7.1229,-4.5157,0;-6.4229,-5.0256,0;

Duplicates CHEMBL112099_m2_t0;CHEMBL1180040_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112099_m2_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112099_m2_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112099_m2_t0.sdf

Formula	C₁₃H₁₅N₃O₂
MW	245.28
InChIKey	MUCNSTQIBPDHKD-NLMIROKBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.63
logP	2.2205
PSA	81
MR	67.2756
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.62557
PM7_Total_Energy_ev	-2948.09495
PM7_Electronic_Energy_ev	-17873.94195
PM7_Dipole_Debye	7.76809
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.298
PM7_LUMO_Energy_ev	-0.248
PM7_COSMO_Area_square_ang	286.16
PM7_COSMO_Volue_cubic_ang	295.04
PM7_Electron_Affinity_ev	0.248
PM7_Ionization_Energy_ev	9.298
PM7_Energy_Gap_ev	9.05
PM7_Global_Hardness_ev	4.525
PM7_Global_Softness_ev	0.22099447513812154
PM7_Chemical_Potential_ev	-4.773
PM7_Electronigativity_ev	4.773
PM7_Back_Donation_Energy_ev	-1.13125
PM7_Electrophilicity_ev	2.5172960220994476
OPENEYE_Name	4-[3-(1~{H}-imidazol-4-yl)propoxy]benzamide
SMILES	c1cc(ccc1C(=O)N)OCCCc2c[nH]cn2
Canonical_SMILES	NC(=O)c1ccc(cc1)OCCCc1c[nH]cn1
InChI	1/C13H15N3O2/c14-13(17)10-3-5-12(6-4-10)18-7-1-2-11-8-15-9-16-11/h3-6,8-9H,1-2,7H2,(H2,14,17)(H,15,16)/f/h15H,14H2
InChI_3D	1S/C13H15N3O2/c14-13(17)10-3-5-12(6-4-10)18-7-1-2-11-8-15-9-16-11/h3-6,8-9H,1-2,7H2,(H2,14,17)(H,15,16)
AuxInfo	1/1/N:12,11,1,2,3,4,13,5,6,7,9,8,10,16,15,14,17,18/E:(3,4)(5,6)/F:m/E:m/rA:33nCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;s7;s9;s11;s12;d6s9;s5s6;s10;d10;s8s13;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s15;s16;s16;/rC:-4.4559,-3.0562,0;-4.6395,-4.7815,0;-3.4563,-3.1626,0;-3.64,-4.8879,0;;1.6196,0,0;-5.0424,-3.8662,0;-3.0433,-4.079,0;.3065,-.9519,0;-6.0368,-3.7604,0;-.2824,-1.7601,0;-.8712,-2.5684,0;-1.4601,-3.3766,0;1.3079,-.9519,0;.8072,.5907,0;-6.6257,-4.5686,0;-6.4423,-2.8463,0;-2.0489,-4.1848,0;-4.6593,-2.5995,0;-4.9346,-5.1852,0;-3.1631,-2.7576,0;-3.4386,-5.3455,0;-.4756,.1543,0;2.0953,.1539,0;.1218,-2.0546,0;-.6865,-1.4657,0;-.4671,-2.8628,0;-1.2753,-2.2739,0;-1.056,-3.671,0;-1.8642,-3.0822,0;.8064,1.0907,0;-7.1229,-4.5157,0;-6.4229,-5.0256,0;
Duplicates	CHEMBL112099_m2_t0;CHEMBL1180040_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112099_m2_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112099_m2_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112099_m2_t0.sdf