CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187612_p7 (2529535)

Formula C₁₇H₂₅N₂O

MW 273.4

InChIKey FRKWUXZCSLOPIC-VWMYQVQQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.73

logP 3.0817

PSA 36.92

MR 90.0609

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 111.84889

PM7_Total_Energy_ev -3087.39028

PM7_Electronic_Energy_ev -24245.49531

PM7_Dipole_Debye 23.52417

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.437

PM7_LUMO_Energy_ev -3.786

PM7_COSMO_Area_square_ang 307.73

PM7_COSMO_Volue_cubic_ang 357.03

PM7_Electron_Affinity_ev 3.786

PM7_Ionization_Energy_ev 11.437

PM7_Energy_Gap_ev 7.651

PM7_Global_Hardness_ev 3.8255

PM7_Global_Softness_ev 0.26140373807345446

PM7_Chemical_Potential_ev -7.6115

PM7_Electronigativity_ev 7.6115

PM7_Back_Donation_Energy_ev -0.956375

PM7_Electrophilicity_ev 7.572203927591165

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

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

Canonical_SMILES Cc1cccc(c1)C(=O)N1CCC2(CC1)CC[NH2+]CC2

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/p+1/fC17H25N2O/h18H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;.3843,.3198,0;.3814,-.3233,0;

Duplicates CHEMBL5187612_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187612_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187612_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187612_p7.sdf

Formula	C₁₇H₂₅N₂O
MW	273.4
InChIKey	FRKWUXZCSLOPIC-VWMYQVQQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.73
logP	3.0817
PSA	36.92
MR	90.0609
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	111.84889
PM7_Total_Energy_ev	-3087.39028
PM7_Electronic_Energy_ev	-24245.49531
PM7_Dipole_Debye	23.52417
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.437
PM7_LUMO_Energy_ev	-3.786
PM7_COSMO_Area_square_ang	307.73
PM7_COSMO_Volue_cubic_ang	357.03
PM7_Electron_Affinity_ev	3.786
PM7_Ionization_Energy_ev	11.437
PM7_Energy_Gap_ev	7.651
PM7_Global_Hardness_ev	3.8255
PM7_Global_Softness_ev	0.26140373807345446
PM7_Chemical_Potential_ev	-7.6115
PM7_Electronigativity_ev	7.6115
PM7_Back_Donation_Energy_ev	-0.956375
PM7_Electrophilicity_ev	7.572203927591165
OPENEYE_Name	3-aza-9-azoniaspiro[5.5]undecan-3-yl(m-tolyl)methanone
SMILES	c1cc(cc(c1)C)C(=O)N2CCC3(CC[NH2+]CC3)CC2
Canonical_SMILES	Cc1cccc(c1)C(=O)N1CCC2(CC1)CC[NH2+]CC2
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/p+1/fC17H25N2O/h18H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;.3843,.3198,0;.3814,-.3233,0;
Duplicates	CHEMBL5187612_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187612_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187612_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187612_p7.sdf