CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187612_p0 (2529534)

Formula C₁₇H₂₄N₂O

MW 272.39

InChIKey FRKWUXZCSLOPIC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.73

logP 2.8675

PSA 32.34

MR 89.0982

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.23797

PM7_Total_Energy_ev -3080.44041

PM7_Electronic_Energy_ev -23968.93139

PM7_Dipole_Debye 5.02712

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.074

PM7_LUMO_Energy_ev -0.129

PM7_COSMO_Area_square_ang 304.79

PM7_COSMO_Volue_cubic_ang 354.78

PM7_Electron_Affinity_ev 0.129

PM7_Ionization_Energy_ev 9.074

PM7_Energy_Gap_ev 8.945

PM7_Global_Hardness_ev 4.4725

PM7_Global_Softness_ev 0.22358859698155395

PM7_Chemical_Potential_ev -4.6015

PM7_Electronigativity_ev 4.6015

PM7_Back_Donation_Energy_ev -1.118125

PM7_Electrophilicity_ev 2.367110368921185

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

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

Canonical_SMILES Cc1cccc(c1)C(=O)N1CCC2(CC1)CCNCC2

InChI 1/C17H24N2O/c1-14-3-2-4-15(13-14)16(20)19-11-7-17(8-12-19)5-9-18-10-6-17/h2-4,13,18H,5-12H2,1H3

InChI_3D 1S/C17H24N2O/c1-14-3-2-4-15(13-14)16(20)19-11-7-17(8-12-19)5-9-18-10-6-17/h2-4,13,18H,5-12H2,1H3

AuxInfo 1/0/N:17,1,3,2,8,9,10,11,12,13,14,15,4,6,5,7,16,18,19,20/E:(5,6)(7,8)(9,10)(11,12)/rA:44nCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;;;;s8;s9;s10;s11;s8s9s10s11;s6;s12s13;s7s14s15;d7;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;/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;-5.41,4.1303,0;;-4.0306,.006,0;-5.5294,-.8621,0;-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;-5.8437,4.3791,0;-4.9762,3.8816,0;-5.1612,4.5641,0;.5,-.0023,0;

Duplicates CHEMBL5187612_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187612_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187612_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187612_p0.sdf

Formula	C₁₇H₂₄N₂O
MW	272.39
InChIKey	FRKWUXZCSLOPIC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.73
logP	2.8675
PSA	32.34
MR	89.0982
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.23797
PM7_Total_Energy_ev	-3080.44041
PM7_Electronic_Energy_ev	-23968.93139
PM7_Dipole_Debye	5.02712
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.074
PM7_LUMO_Energy_ev	-0.129
PM7_COSMO_Area_square_ang	304.79
PM7_COSMO_Volue_cubic_ang	354.78
PM7_Electron_Affinity_ev	0.129
PM7_Ionization_Energy_ev	9.074
PM7_Energy_Gap_ev	8.945
PM7_Global_Hardness_ev	4.4725
PM7_Global_Softness_ev	0.22358859698155395
PM7_Chemical_Potential_ev	-4.6015
PM7_Electronigativity_ev	4.6015
PM7_Back_Donation_Energy_ev	-1.118125
PM7_Electrophilicity_ev	2.367110368921185
OPENEYE_Name	3,9-diazaspiro[5.5]undecan-3-yl(m-tolyl)methanone
SMILES	c1cc(cc(c1)C)C(=O)N2CCC3(CCNCC3)CC2
Canonical_SMILES	Cc1cccc(c1)C(=O)N1CCC2(CC1)CCNCC2
InChI	1/C17H24N2O/c1-14-3-2-4-15(13-14)16(20)19-11-7-17(8-12-19)5-9-18-10-6-17/h2-4,13,18H,5-12H2,1H3
InChI_3D	1S/C17H24N2O/c1-14-3-2-4-15(13-14)16(20)19-11-7-17(8-12-19)5-9-18-10-6-17/h2-4,13,18H,5-12H2,1H3
AuxInfo	1/0/N:17,1,3,2,8,9,10,11,12,13,14,15,4,6,5,7,16,18,19,20/E:(5,6)(7,8)(9,10)(11,12)/rA:44nCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;;;;s8;s9;s10;s11;s8s9s10s11;s6;s12s13;s7s14s15;d7;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;/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;-5.41,4.1303,0;;-4.0306,.006,0;-5.5294,-.8621,0;-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;-5.8437,4.3791,0;-4.9762,3.8816,0;-5.1612,4.5641,0;.5,-.0023,0;
Duplicates	CHEMBL5187612_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187612_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187612_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187612_p0.sdf