CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109467_p0 (10163)

Formula C₁₂H₁₇N₃O₂

MW 235.29

InChIKey SVBMFZQZSJVEJC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.29

logP 0.4292

PSA 43.86

MR 75.343

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.44912

PM7_Total_Energy_ev -2851.24148

PM7_Electronic_Energy_ev -18305.54034

PM7_Dipole_Debye 5.19958

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.1

PM7_LUMO_Energy_ev 0.323

PM7_COSMO_Area_square_ang 274.66

PM7_COSMO_Volue_cubic_ang 298.77

PM7_Electron_Affinity_ev -0.323

PM7_Ionization_Energy_ev 9.1

PM7_Energy_Gap_ev 9.423

PM7_Global_Hardness_ev 4.7115

PM7_Global_Softness_ev 0.21224663058473947

PM7_Chemical_Potential_ev -4.3885

PM7_Electronigativity_ev 4.3885

PM7_Back_Donation_Energy_ev -1.177875

PM7_Electrophilicity_ev 2.0438217393611375

OPENEYE_Name 2-oxo-3-(4-pyrrolidin-1-ylbut-2-ynyl)imidazolidine-1-carbaldehyde

SMILES C(#CCN1CCCC1)CN2C(=O)N(CC2)C=O

Canonical_SMILES O=CN1CCN(C1=O)CC#CCN1CCCC1

InChI 1/C12H17N3O2/c16-11-15-10-9-14(12(15)17)8-4-3-7-13-5-1-2-6-13/h11H,1-2,5-10H2

InChI_3D 1S/C12H17N3O2/c16-11-15-10-9-14(12(15)17)8-4-3-7-13-5-1-2-6-13/h11H,1-2,5-10H2

AuxInfo 1/0/N:5,6,2,1,7,8,12,11,10,9,4,3,15,14,13,17,16/E:(1,2)(5,6)/rA:34nCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHH/rB:t1;;;;s5;s5;s6;;s9;s1;s2;s3s4s9;s3s10s11;s7s8s12;d3;d4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:.4976,3.5426,0;.4961,4.5426,0;1.3131,.9519,0;1.5883,-.8097,0;.9939,8.0852,0;-.0076,8.0852,0;1.3004,7.1334,0;-.3194,7.1334,0;;-.3065,.9519,0;.4992,2.5426,0;.4946,5.5426,0;1.0014,0,0;.5007,1.5426,0;.4931,6.5426,0;2.2646,1.2597,0;1.1805,-1.7228,0;2.0856,-.758,0;.942,8.5825,0;1.4831,8.1883,0;-.4965,8.1899,0;.045,8.5824,0;1.7573,7.3365,0;1.551,6.7007,0;-.5699,6.7006,0;-.7759,7.3376,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;.9992,2.5434,0;-.0008,2.5418,0;-.0054,5.5418,0;.9946,5.5434,0;

Duplicates CHEMBL109467_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109467_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109467_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109467_p0.sdf

Formula	C₁₂H₁₇N₃O₂
MW	235.29
InChIKey	SVBMFZQZSJVEJC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.29
logP	0.4292
PSA	43.86
MR	75.343
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.44912
PM7_Total_Energy_ev	-2851.24148
PM7_Electronic_Energy_ev	-18305.54034
PM7_Dipole_Debye	5.19958
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.1
PM7_LUMO_Energy_ev	0.323
PM7_COSMO_Area_square_ang	274.66
PM7_COSMO_Volue_cubic_ang	298.77
PM7_Electron_Affinity_ev	-0.323
PM7_Ionization_Energy_ev	9.1
PM7_Energy_Gap_ev	9.423
PM7_Global_Hardness_ev	4.7115
PM7_Global_Softness_ev	0.21224663058473947
PM7_Chemical_Potential_ev	-4.3885
PM7_Electronigativity_ev	4.3885
PM7_Back_Donation_Energy_ev	-1.177875
PM7_Electrophilicity_ev	2.0438217393611375
OPENEYE_Name	2-oxo-3-(4-pyrrolidin-1-ylbut-2-ynyl)imidazolidine-1-carbaldehyde
SMILES	C(#CCN1CCCC1)CN2C(=O)N(CC2)C=O
Canonical_SMILES	O=CN1CCN(C1=O)CC#CCN1CCCC1
InChI	1/C12H17N3O2/c16-11-15-10-9-14(12(15)17)8-4-3-7-13-5-1-2-6-13/h11H,1-2,5-10H2
InChI_3D	1S/C12H17N3O2/c16-11-15-10-9-14(12(15)17)8-4-3-7-13-5-1-2-6-13/h11H,1-2,5-10H2
AuxInfo	1/0/N:5,6,2,1,7,8,12,11,10,9,4,3,15,14,13,17,16/E:(1,2)(5,6)/rA:34nCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHH/rB:t1;;;;s5;s5;s6;;s9;s1;s2;s3s4s9;s3s10s11;s7s8s12;d3;d4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:.4976,3.5426,0;.4961,4.5426,0;1.3131,.9519,0;1.5883,-.8097,0;.9939,8.0852,0;-.0076,8.0852,0;1.3004,7.1334,0;-.3194,7.1334,0;;-.3065,.9519,0;.4992,2.5426,0;.4946,5.5426,0;1.0014,0,0;.5007,1.5426,0;.4931,6.5426,0;2.2646,1.2597,0;1.1805,-1.7228,0;2.0856,-.758,0;.942,8.5825,0;1.4831,8.1883,0;-.4965,8.1899,0;.045,8.5824,0;1.7573,7.3365,0;1.551,6.7007,0;-.5699,6.7006,0;-.7759,7.3376,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;.9992,2.5434,0;-.0008,2.5418,0;-.0054,5.5418,0;.9946,5.5434,0;
Duplicates	CHEMBL109467_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109467_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109467_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109467_p0.sdf