CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194239_p0 (2536835)

Formula C₁₆H₂₂N₂O₂

MW 274.36

InChIKey HFZAJVWWVSFUHY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.55

logP 2.2647

PSA 52.57

MR 86.1552

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.4663

PM7_Total_Energy_ev -3225.69533

PM7_Electronic_Energy_ev -24154.30353

PM7_Dipole_Debye 4.95012

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.121

PM7_LUMO_Energy_ev -0.404

PM7_COSMO_Area_square_ang 296.85

PM7_COSMO_Volue_cubic_ang 344.78

PM7_Electron_Affinity_ev 0.404

PM7_Ionization_Energy_ev 9.121

PM7_Energy_Gap_ev 8.717

PM7_Global_Hardness_ev 4.3585

PM7_Global_Softness_ev 0.22943673282092464

PM7_Chemical_Potential_ev -4.7625

PM7_Electronigativity_ev 4.7625

PM7_Back_Donation_Energy_ev -1.089625

PM7_Electrophilicity_ev 2.60197387289205

OPENEYE_Name 3,9-diazaspiro[5.5]undecan-3-yl-(3-hydroxyphenyl)methanone

SMILES c1cc(cc(c1)O)C(=O)N2CCC3(CCNCC3)CC2

Canonical_SMILES Oc1cccc(c1)C(=O)N1CCC2(CC1)CCNCC2

InChI 1/C16H22N2O2/c19-14-3-1-2-13(12-14)15(20)18-10-6-16(7-11-18)4-8-17-9-5-16/h1-3,12,17,19H,4-11H2

InChI_3D 1S/C16H22N2O2/c19-14-3-1-2-13(12-14)15(20)18-10-6-16(7-11-18)4-8-17-9-5-16/h1-3,12,17,19H,4-11H2

AuxInfo 1/0/N:1,2,3,8,9,10,11,12,13,14,15,4,5,6,7,16,17,18,20,19/E:(4,5)(6,7)(8,9)(10,11)/rA:42nCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;;;;s8;s9;s10;s11;s8s9s10s11;s12s13;s7s14s15;d7;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s20;/rC:-7.4127,2.3821,0;-6.9077,1.519,0;-6.9126,3.2541,0;-5.4076,2.3909,0;-5.9077,1.5189,0;-5.9075,3.2629,0;-5.0306,.0046,0;-1.5075,-.864,0;-1.5075,.8776,0;-2.5125,-.864,0;-2.5125,.8816,0;-.5075,-.8672,0;-.4999,.8724,0;-3.5227,-.864,0;-3.5227,.8816,0;-2.0075,.0084,0;;-4.0306,.006,0;-5.5294,-.8621,0;-5.41,4.1303,0;-7.9127,2.38,0;-7.1565,1.0853,0;-7.1651,3.6857,0;-4.9076,2.3908,0;-1.4222,-1.3567,0;-1.9779,-1.0335,0;-1.9772,1.0489,0;-1.4192,1.3697,0;-2.0428,-1.0354,0;-2.5995,-1.3564,0;-2.5994,1.374,0;-2.0427,1.0528,0;-.0385,-1.0406,0;-.5963,-1.3592,0;-.5845,1.3652,0;-.0294,1.0416,0;-3.4351,-1.3563,0;-3.992,-1.0365,0;-3.9923,1.0532,0;-3.4355,1.3739,0;.5,-.0023,0;-5.6612,4.5626,0;

Duplicates CHEMBL5194239_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194239_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194239_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194239_p0.sdf

Formula	C₁₆H₂₂N₂O₂
MW	274.36
InChIKey	HFZAJVWWVSFUHY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.55
logP	2.2647
PSA	52.57
MR	86.1552
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.4663
PM7_Total_Energy_ev	-3225.69533
PM7_Electronic_Energy_ev	-24154.30353
PM7_Dipole_Debye	4.95012
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.121
PM7_LUMO_Energy_ev	-0.404
PM7_COSMO_Area_square_ang	296.85
PM7_COSMO_Volue_cubic_ang	344.78
PM7_Electron_Affinity_ev	0.404
PM7_Ionization_Energy_ev	9.121
PM7_Energy_Gap_ev	8.717
PM7_Global_Hardness_ev	4.3585
PM7_Global_Softness_ev	0.22943673282092464
PM7_Chemical_Potential_ev	-4.7625
PM7_Electronigativity_ev	4.7625
PM7_Back_Donation_Energy_ev	-1.089625
PM7_Electrophilicity_ev	2.60197387289205
OPENEYE_Name	3,9-diazaspiro[5.5]undecan-3-yl-(3-hydroxyphenyl)methanone
SMILES	c1cc(cc(c1)O)C(=O)N2CCC3(CCNCC3)CC2
Canonical_SMILES	Oc1cccc(c1)C(=O)N1CCC2(CC1)CCNCC2
InChI	1/C16H22N2O2/c19-14-3-1-2-13(12-14)15(20)18-10-6-16(7-11-18)4-8-17-9-5-16/h1-3,12,17,19H,4-11H2
InChI_3D	1S/C16H22N2O2/c19-14-3-1-2-13(12-14)15(20)18-10-6-16(7-11-18)4-8-17-9-5-16/h1-3,12,17,19H,4-11H2
AuxInfo	1/0/N:1,2,3,8,9,10,11,12,13,14,15,4,5,6,7,16,17,18,20,19/E:(4,5)(6,7)(8,9)(10,11)/rA:42nCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;;;;s8;s9;s10;s11;s8s9s10s11;s12s13;s7s14s15;d7;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s20;/rC:-7.4127,2.3821,0;-6.9077,1.519,0;-6.9126,3.2541,0;-5.4076,2.3909,0;-5.9077,1.5189,0;-5.9075,3.2629,0;-5.0306,.0046,0;-1.5075,-.864,0;-1.5075,.8776,0;-2.5125,-.864,0;-2.5125,.8816,0;-.5075,-.8672,0;-.4999,.8724,0;-3.5227,-.864,0;-3.5227,.8816,0;-2.0075,.0084,0;;-4.0306,.006,0;-5.5294,-.8621,0;-5.41,4.1303,0;-7.9127,2.38,0;-7.1565,1.0853,0;-7.1651,3.6857,0;-4.9076,2.3908,0;-1.4222,-1.3567,0;-1.9779,-1.0335,0;-1.9772,1.0489,0;-1.4192,1.3697,0;-2.0428,-1.0354,0;-2.5995,-1.3564,0;-2.5994,1.374,0;-2.0427,1.0528,0;-.0385,-1.0406,0;-.5963,-1.3592,0;-.5845,1.3652,0;-.0294,1.0416,0;-3.4351,-1.3563,0;-3.992,-1.0365,0;-3.9923,1.0532,0;-3.4355,1.3739,0;.5,-.0023,0;-5.6612,4.5626,0;
Duplicates	CHEMBL5194239_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194239_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194239_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194239_p0.sdf