CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110582_t1 (11442)

Formula C₁₃H₁₃N₃O

MW 227.27

InChIKey VHTRCEDLWZJNFZ-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.65

logP 2.29298

PSA 61.7

MR 63.8957

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.76917

PM7_Total_Energy_ev -2624.71911

PM7_Electronic_Energy_ev -15571.64898

PM7_Dipole_Debye 6.01791

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.605

PM7_LUMO_Energy_ev -0.898

PM7_COSMO_Area_square_ang 276.53

PM7_COSMO_Volue_cubic_ang 283.8

PM7_Electron_Affinity_ev 0.898

PM7_Ionization_Energy_ev 9.605

PM7_Energy_Gap_ev 8.707

PM7_Global_Hardness_ev 4.3535

PM7_Global_Softness_ev 0.22970024118525326

PM7_Chemical_Potential_ev -5.2515

PM7_Electronigativity_ev 5.2515

PM7_Back_Donation_Energy_ev -1.088375

PM7_Electrophilicity_ev 3.1673655966463765

OPENEYE_Name 3-[3-(1~{H}-imidazol-5-yl)propoxy]benzonitrile

SMILES C(#N)c1cccc(c1)OCCCc2cnc[nH]2

Canonical_SMILES N#Cc1cccc(c1)OCCCc1cnc[nH]1

InChI 1/C13H13N3O/c14-8-11-3-1-5-13(7-11)17-6-2-4-12-9-15-10-16-12/h1,3,5,7,9-10H,2,4,6H2,(H,15,16)/f/h16H

InChI_3D 1S/C13H13N3O/c14-8-11-3-1-5-13(7-11)17-6-2-4-12-9-15-10-16-12/h1,3,5,7,9-10H,2,4,6H2,(H,15,16)

AuxInfo 1/1/N:2,12,3,11,4,13,5,1,6,7,8,10,9,14,16,15,17/F:m/rA:30nCCCCCCCCCCCCCNNNOHHHHHHHHHHHHH/rB:;d2;s2;;;;s1s3d5;d4s5;d6;s10;s11;s12;t1;s7s10;s6d7;s9s13;s2;s3;s4;s5;s6;s7;s11;s11;s12;s12;s13;s13;s15;/rC:-6.4338,4.7736,0;-3.7861,4.825,0;-4.7382,5.1309,0;-3.5768,3.8418,0;-5.2737,3.4804,0;;1.3131,.9519,0;-5.4831,4.4636,0;-4.3195,3.1646,0;-.3065,.9519,0;-1.2577,1.2606,0;-2.2089,1.5692,0;-3.16,1.8779,0;-7.3845,5.0837,0;.5007,1.5426,0;1.0014,0,0;-4.1112,2.1865,0;-3.4152,5.1602,0;-4.8424,5.6199,0;-3.1007,3.6889,0;-5.6461,3.1468,0;-.2944,-.4041,0;1.7888,1.1058,0;-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;

Duplicates CHEMBL110582_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110582_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110582_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110582_t1.sdf

Formula	C₁₃H₁₃N₃O
MW	227.27
InChIKey	VHTRCEDLWZJNFZ-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.65
logP	2.29298
PSA	61.7
MR	63.8957
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.76917
PM7_Total_Energy_ev	-2624.71911
PM7_Electronic_Energy_ev	-15571.64898
PM7_Dipole_Debye	6.01791
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.605
PM7_LUMO_Energy_ev	-0.898
PM7_COSMO_Area_square_ang	276.53
PM7_COSMO_Volue_cubic_ang	283.8
PM7_Electron_Affinity_ev	0.898
PM7_Ionization_Energy_ev	9.605
PM7_Energy_Gap_ev	8.707
PM7_Global_Hardness_ev	4.3535
PM7_Global_Softness_ev	0.22970024118525326
PM7_Chemical_Potential_ev	-5.2515
PM7_Electronigativity_ev	5.2515
PM7_Back_Donation_Energy_ev	-1.088375
PM7_Electrophilicity_ev	3.1673655966463765
OPENEYE_Name	3-[3-(1~{H}-imidazol-5-yl)propoxy]benzonitrile
SMILES	C(#N)c1cccc(c1)OCCCc2cnc[nH]2
Canonical_SMILES	N#Cc1cccc(c1)OCCCc1cnc[nH]1
InChI	1/C13H13N3O/c14-8-11-3-1-5-13(7-11)17-6-2-4-12-9-15-10-16-12/h1,3,5,7,9-10H,2,4,6H2,(H,15,16)/f/h16H
InChI_3D	1S/C13H13N3O/c14-8-11-3-1-5-13(7-11)17-6-2-4-12-9-15-10-16-12/h1,3,5,7,9-10H,2,4,6H2,(H,15,16)
AuxInfo	1/1/N:2,12,3,11,4,13,5,1,6,7,8,10,9,14,16,15,17/F:m/rA:30nCCCCCCCCCCCCCNNNOHHHHHHHHHHHHH/rB:;d2;s2;;;;s1s3d5;d4s5;d6;s10;s11;s12;t1;s7s10;s6d7;s9s13;s2;s3;s4;s5;s6;s7;s11;s11;s12;s12;s13;s13;s15;/rC:-6.4338,4.7736,0;-3.7861,4.825,0;-4.7382,5.1309,0;-3.5768,3.8418,0;-5.2737,3.4804,0;;1.3131,.9519,0;-5.4831,4.4636,0;-4.3195,3.1646,0;-.3065,.9519,0;-1.2577,1.2606,0;-2.2089,1.5692,0;-3.16,1.8779,0;-7.3845,5.0837,0;.5007,1.5426,0;1.0014,0,0;-4.1112,2.1865,0;-3.4152,5.1602,0;-4.8424,5.6199,0;-3.1007,3.6889,0;-5.6461,3.1468,0;-.2944,-.4041,0;1.7888,1.1058,0;-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;
Duplicates	CHEMBL110582_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110582_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110582_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110582_t1.sdf