CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194239_p7 (2536836)

Formula C₁₆H₂₃N₂O₂

MW 275.37

InChIKey HFZAJVWWVSFUHY-ZAZBPHQSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.55

logP 2.4789

PSA 57.15

MR 87.1179

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 78.78237

PM7_Total_Energy_ev -3232.58713

PM7_Electronic_Energy_ev -24500.87625

PM7_Dipole_Debye 22.78799

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.271

PM7_LUMO_Energy_ev -3.815

PM7_COSMO_Area_square_ang 299.14

PM7_COSMO_Volue_cubic_ang 347.74

PM7_Electron_Affinity_ev 3.815

PM7_Ionization_Energy_ev 11.271

PM7_Energy_Gap_ev 7.456

PM7_Global_Hardness_ev 3.728

PM7_Global_Softness_ev 0.26824034334763946

PM7_Chemical_Potential_ev -7.543

PM7_Electronigativity_ev 7.543

PM7_Back_Donation_Energy_ev -0.932

PM7_Electrophilicity_ev 7.631015155579399

OPENEYE_Name 3-aza-9-azoniaspiro[5.5]undecan-3-yl-(3-hydroxyphenyl)methanone

SMILES c1cc(cc(c1)O)C(=O)N2CCC3(CC[NH2+]CC3)CC2

Canonical_SMILES Oc1cccc(c1)C(=O)N1CCC2(CC1)CC[NH2+]CC2

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/p+1/fC16H23N2O2/h17H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHHHHHHHH/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;s17;/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;.3843,.3198,0;-5.6612,4.5626,0;.3814,-.3233,0;

Duplicates CHEMBL5194239_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194239_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194239_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194239_p7.sdf

Formula	C₁₆H₂₃N₂O₂
MW	275.37
InChIKey	HFZAJVWWVSFUHY-ZAZBPHQSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.55
logP	2.4789
PSA	57.15
MR	87.1179
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	78.78237
PM7_Total_Energy_ev	-3232.58713
PM7_Electronic_Energy_ev	-24500.87625
PM7_Dipole_Debye	22.78799
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.271
PM7_LUMO_Energy_ev	-3.815
PM7_COSMO_Area_square_ang	299.14
PM7_COSMO_Volue_cubic_ang	347.74
PM7_Electron_Affinity_ev	3.815
PM7_Ionization_Energy_ev	11.271
PM7_Energy_Gap_ev	7.456
PM7_Global_Hardness_ev	3.728
PM7_Global_Softness_ev	0.26824034334763946
PM7_Chemical_Potential_ev	-7.543
PM7_Electronigativity_ev	7.543
PM7_Back_Donation_Energy_ev	-0.932
PM7_Electrophilicity_ev	7.631015155579399
OPENEYE_Name	3-aza-9-azoniaspiro[5.5]undecan-3-yl-(3-hydroxyphenyl)methanone
SMILES	c1cc(cc(c1)O)C(=O)N2CCC3(CC[NH2+]CC3)CC2
Canonical_SMILES	Oc1cccc(c1)C(=O)N1CCC2(CC1)CC[NH2+]CC2
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/p+1/fC16H23N2O2/h17H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHHHHHHHH/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;s17;/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;.3843,.3198,0;-5.6612,4.5626,0;.3814,-.3233,0;
Duplicates	CHEMBL5194239_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194239_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194239_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194239_p7.sdf