CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107234_p0 (7701)

Formula C₁₄H₂₅N₃O₂

MW 267.37

InChIKey CKJZBWJFHUDRMJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.69

logP 0.3652

PSA 43.86

MR 86.055

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.54028

PM7_Total_Energy_ev -3206.48047

PM7_Electronic_Energy_ev -24828.38149

PM7_Dipole_Debye 1.68885

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.552

PM7_LUMO_Energy_ev 0.411

PM7_COSMO_Area_square_ang 302.77

PM7_COSMO_Volue_cubic_ang 347.59

PM7_Electron_Affinity_ev -0.411

PM7_Ionization_Energy_ev 8.552

PM7_Energy_Gap_ev 8.963

PM7_Global_Hardness_ev 4.4815

PM7_Global_Softness_ev 0.22313957380341404

PM7_Chemical_Potential_ev -4.0705

PM7_Electronigativity_ev 4.0705

PM7_Back_Donation_Energy_ev -1.120375

PM7_Electrophilicity_ev 1.8485964799732233

OPENEYE_Name (1~{R})-3-acetonyl-8-methyl-1-propyl-1,3,8-triazaspiro[4.5]decan-4-one

SMILES C1(=O)C2(CCN(CC2)C)N(CN1CC(=O)C)CCC

Canonical_SMILES CCCN1CN(C(=O)C21CCN(CC2)C)CC(=O)C

InChI 1/C14H25N3O2/c1-4-7-17-11-16(10-12(2)18)13(19)14(17)5-8-15(3)9-6-14/h4-11H2,1-3H3

InChI_3D 1S/C14H25N3O2/c1-4-7-17-11-16(10-12(2)18)13(19)14(17)5-8-15(3)9-6-14/h4-11H2,1-3H3

AuxInfo 1/0/N:10,9,11,13,3,4,14,5,6,12,7,2,1,8,16,15,17,19,18/E:(5,6)(8,9)/rA:44cCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;s1s3s4;s2;;;s2;s10;s13;s1s7s12;s5s6s11;s7s8s14;d1;d2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;/rC:2.617,-.8182,0;5.1989,-1.6691,0;1.5163,-.869,0;1.5163,.8746,0;.5073,-.869,0;.5073,.8746,0;3.57,.5074,0;2.0197,-.0049,0;5.0993,-2.6641,0;1.4323,4.3751,0;-1,-.0014,0;4.3869,-1.0853,0;1.746,3.4255,0;2.0598,2.476,0;3.575,-.5016,0;;2.6088,.8144,0;2.3128,-1.7708,0;6.1104,-1.2578,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;3.6715,.997,0;4.0675,.4576,0;5.5968,-2.7139,0;4.6018,-2.6143,0;5.0495,-3.1616,0;1.907,4.5319,0;.9575,4.2182,0;1.2754,4.8498,0;-.9993,-.5014,0;-1.5,-.0021,0;-1.0007,.4986,0;4.0951,-1.4913,0;4.6788,-.6794,0;2.2208,3.5824,0;1.2713,3.2687,0;2.5345,2.6329,0;1.585,2.3192,0;

Duplicates CHEMBL107234_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107234_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107234_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107234_p0.sdf

Formula	C₁₄H₂₅N₃O₂
MW	267.37
InChIKey	CKJZBWJFHUDRMJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.69
logP	0.3652
PSA	43.86
MR	86.055
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.54028
PM7_Total_Energy_ev	-3206.48047
PM7_Electronic_Energy_ev	-24828.38149
PM7_Dipole_Debye	1.68885
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.552
PM7_LUMO_Energy_ev	0.411
PM7_COSMO_Area_square_ang	302.77
PM7_COSMO_Volue_cubic_ang	347.59
PM7_Electron_Affinity_ev	-0.411
PM7_Ionization_Energy_ev	8.552
PM7_Energy_Gap_ev	8.963
PM7_Global_Hardness_ev	4.4815
PM7_Global_Softness_ev	0.22313957380341404
PM7_Chemical_Potential_ev	-4.0705
PM7_Electronigativity_ev	4.0705
PM7_Back_Donation_Energy_ev	-1.120375
PM7_Electrophilicity_ev	1.8485964799732233
OPENEYE_Name	(1~{R})-3-acetonyl-8-methyl-1-propyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILES	C1(=O)C2(CCN(CC2)C)N(CN1CC(=O)C)CCC
Canonical_SMILES	CCCN1CN(C(=O)C21CCN(CC2)C)CC(=O)C
InChI	1/C14H25N3O2/c1-4-7-17-11-16(10-12(2)18)13(19)14(17)5-8-15(3)9-6-14/h4-11H2,1-3H3
InChI_3D	1S/C14H25N3O2/c1-4-7-17-11-16(10-12(2)18)13(19)14(17)5-8-15(3)9-6-14/h4-11H2,1-3H3
AuxInfo	1/0/N:10,9,11,13,3,4,14,5,6,12,7,2,1,8,16,15,17,19,18/E:(5,6)(8,9)/rA:44cCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;s1s3s4;s2;;;s2;s10;s13;s1s7s12;s5s6s11;s7s8s14;d1;d2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;/rC:2.617,-.8182,0;5.1989,-1.6691,0;1.5163,-.869,0;1.5163,.8746,0;.5073,-.869,0;.5073,.8746,0;3.57,.5074,0;2.0197,-.0049,0;5.0993,-2.6641,0;1.4323,4.3751,0;-1,-.0014,0;4.3869,-1.0853,0;1.746,3.4255,0;2.0598,2.476,0;3.575,-.5016,0;;2.6088,.8144,0;2.3128,-1.7708,0;6.1104,-1.2578,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;3.6715,.997,0;4.0675,.4576,0;5.5968,-2.7139,0;4.6018,-2.6143,0;5.0495,-3.1616,0;1.907,4.5319,0;.9575,4.2182,0;1.2754,4.8498,0;-.9993,-.5014,0;-1.5,-.0021,0;-1.0007,.4986,0;4.0951,-1.4913,0;4.6788,-.6794,0;2.2208,3.5824,0;1.2713,3.2687,0;2.5345,2.6329,0;1.585,2.3192,0;
Duplicates	CHEMBL107234_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107234_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107234_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107234_p0.sdf