CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110188_p0 (11001)

Formula C₁₇H₂₉N₃O₂

MW 307.44

InChIKey BYEAJQDVLRJCFO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 3

Unbranched_Chain 1

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 1.84

logP 1.2879

PSA 43.86

MR 98.362

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.14086

PM7_Total_Energy_ev -3629.10765

PM7_Electronic_Energy_ev -30951.56978

PM7_Dipole_Debye 1.6089

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.539

PM7_LUMO_Energy_ev 0.419

PM7_COSMO_Area_square_ang 331.6

PM7_COSMO_Volue_cubic_ang 395.93

PM7_Electron_Affinity_ev -0.419

PM7_Ionization_Energy_ev 8.539

PM7_Energy_Gap_ev 8.958

PM7_Global_Hardness_ev 4.479

PM7_Global_Softness_ev 0.22326412145568209

PM7_Chemical_Potential_ev -4.06

PM7_Electronigativity_ev 4.06

PM7_Back_Donation_Energy_ev -1.11975

PM7_Electrophilicity_ev 1.8400982362134406

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

SMILES C1(=O)C2(CCN(CC2)C)N(CN1CC(=O)C)C3CCCCC3

Canonical_SMILES CN1CCC2(CC1)N(CN(C2=O)CC(=O)C)C1CCCCC1

InChI 1/C17H29N3O2/c1-14(21)12-19-13-20(15-6-4-3-5-7-15)17(16(19)22)8-10-18(2)11-9-17/h15H,3-13H2,1-2H3

InChI_3D 1S/C17H29N3O2/c1-14(21)12-19-13-20(15-6-4-3-5-7-15)17(16(19)22)8-10-18(2)11-9-17/h15H,3-13H2,1-2H3

AuxInfo 1/0/N:15,16,3,4,5,6,7,8,9,10,11,17,12,2,13,1,14,19,18,20,22,21/E:(4,5)(6,7)(8,9)(10,11)/rA:51cCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;;;s8;s9;;s6s7;s1s8s9;s2;;s2;s1s12s17;s10s11s16;s12s13s14;d1;d2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;/rC:2.617,-.8182,0;5.1989,-1.6691,0;2.8073,4.3423,0;3.4276,3.5579,0;1.817,4.203,0;3.0538,2.6248,0;1.4432,3.2699,0;1.5163,-.869,0;1.5163,.8746,0;.5073,-.869,0;.5073,.8746,0;3.57,.5074,0;2.0598,2.476,0;2.0197,-.0049,0;5.0993,-2.6641,0;-1,-.0014,0;4.3869,-1.0853,0;3.575,-.5016,0;;2.6088,.8144,0;2.3128,-1.7708,0;6.1104,-1.2578,0;2.6518,4.8175,0;3.2478,4.5788,0;3.7603,3.9311,0;3.8527,3.2946,0;1.3277,4.306,0;1.8339,4.7027,0;3.5434,2.5233,0;3.0398,2.125,0;1.1083,2.8986,0;1.0189,3.5344,0;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;1.6185,2.2408,0;5.5968,-2.7139,0;4.6018,-2.6143,0;5.0495,-3.1616,0;-.9993,-.5014,0;-1.5,-.0021,0;-1.0007,.4986,0;4.0951,-1.4913,0;4.6788,-.6794,0;

Duplicates CHEMBL110188_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110188_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110188_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110188_p0.sdf

Formula	C₁₇H₂₉N₃O₂
MW	307.44
InChIKey	BYEAJQDVLRJCFO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	3
Unbranched_Chain	1
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	1.84
logP	1.2879
PSA	43.86
MR	98.362
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.14086
PM7_Total_Energy_ev	-3629.10765
PM7_Electronic_Energy_ev	-30951.56978
PM7_Dipole_Debye	1.6089
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.539
PM7_LUMO_Energy_ev	0.419
PM7_COSMO_Area_square_ang	331.6
PM7_COSMO_Volue_cubic_ang	395.93
PM7_Electron_Affinity_ev	-0.419
PM7_Ionization_Energy_ev	8.539
PM7_Energy_Gap_ev	8.958
PM7_Global_Hardness_ev	4.479
PM7_Global_Softness_ev	0.22326412145568209
PM7_Chemical_Potential_ev	-4.06
PM7_Electronigativity_ev	4.06
PM7_Back_Donation_Energy_ev	-1.11975
PM7_Electrophilicity_ev	1.8400982362134406
OPENEYE_Name	(1~{S})-3-acetonyl-1-cyclohexyl-8-methyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILES	C1(=O)C2(CCN(CC2)C)N(CN1CC(=O)C)C3CCCCC3
Canonical_SMILES	CN1CCC2(CC1)N(CN(C2=O)CC(=O)C)C1CCCCC1
InChI	1/C17H29N3O2/c1-14(21)12-19-13-20(15-6-4-3-5-7-15)17(16(19)22)8-10-18(2)11-9-17/h15H,3-13H2,1-2H3
InChI_3D	1S/C17H29N3O2/c1-14(21)12-19-13-20(15-6-4-3-5-7-15)17(16(19)22)8-10-18(2)11-9-17/h15H,3-13H2,1-2H3
AuxInfo	1/0/N:15,16,3,4,5,6,7,8,9,10,11,17,12,2,13,1,14,19,18,20,22,21/E:(4,5)(6,7)(8,9)(10,11)/rA:51cCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;;;s8;s9;;s6s7;s1s8s9;s2;;s2;s1s12s17;s10s11s16;s12s13s14;d1;d2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;/rC:2.617,-.8182,0;5.1989,-1.6691,0;2.8073,4.3423,0;3.4276,3.5579,0;1.817,4.203,0;3.0538,2.6248,0;1.4432,3.2699,0;1.5163,-.869,0;1.5163,.8746,0;.5073,-.869,0;.5073,.8746,0;3.57,.5074,0;2.0598,2.476,0;2.0197,-.0049,0;5.0993,-2.6641,0;-1,-.0014,0;4.3869,-1.0853,0;3.575,-.5016,0;;2.6088,.8144,0;2.3128,-1.7708,0;6.1104,-1.2578,0;2.6518,4.8175,0;3.2478,4.5788,0;3.7603,3.9311,0;3.8527,3.2946,0;1.3277,4.306,0;1.8339,4.7027,0;3.5434,2.5233,0;3.0398,2.125,0;1.1083,2.8986,0;1.0189,3.5344,0;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;1.6185,2.2408,0;5.5968,-2.7139,0;4.6018,-2.6143,0;5.0495,-3.1616,0;-.9993,-.5014,0;-1.5,-.0021,0;-1.0007,.4986,0;4.0951,-1.4913,0;4.6788,-.6794,0;
Duplicates	CHEMBL110188_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110188_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110188_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110188_p0.sdf