CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187814_p7 (2529751)

Formula C₂₃H₂₉N₂O₂

MW 365.49

InChIKey AVTHTRVOJVOCHT-KXEYGWEXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.98

logP 4.3523

PSA 46.15

MR 116.074

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 109.86027

PM7_Total_Energy_ev -4172.78693

PM7_Electronic_Energy_ev -35686.23595

PM7_Dipole_Debye 27.3329

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.913

PM7_LUMO_Energy_ev -3.751

PM7_COSMO_Area_square_ang 399.54

PM7_COSMO_Volue_cubic_ang 463.84

PM7_Electron_Affinity_ev 3.751

PM7_Ionization_Energy_ev 10.913

PM7_Energy_Gap_ev 7.162

PM7_Global_Hardness_ev 3.581

PM7_Global_Softness_ev 0.27925160569673274

PM7_Chemical_Potential_ev -7.332

PM7_Electronigativity_ev 7.332

PM7_Back_Donation_Energy_ev -0.89525

PM7_Electrophilicity_ev 7.506035185702318

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

SMILES c1ccc(cc1)COc2cccc(c2)C(=O)N3CCC4(CC[NH2+]CC4)CC3

Canonical_SMILES O=C(c1cccc(c1)OCc1ccccc1)N1CCC2(CC1)CC[NH2+]CC2

InChI 1/C23H28N2O2/c26-22(25-15-11-23(12-16-25)9-13-24-14-10-23)20-7-4-8-21(17-20)27-18-19-5-2-1-3-6-19/h1-8,17,24H,9-16,18H2/p+1/fC23H29N2O2/h24H/q+1

InChI_3D 1S/C23H28N2O2/c26-22(25-15-11-23(12-16-25)9-13-24-14-10-23)20-7-4-8-21(17-20)27-18-19-5-2-1-3-6-19/h1-8,17,24H,9-16,18H2/p+1

AuxInfo 1/1/N:1,2,3,4,6,7,5,8,14,15,16,17,18,19,20,21,9,23,11,10,12,13,22,24,25,26,27/E:(2,3)(5,6)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;d8s9;s10;;;;;s14;s15;s16;s17;s14s15s16s17;s11;s18s19;s13s20s21;d13;s12s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s23;s24;s24;/rC:-7.425,7.5977,0;-6.425,7.6035,0;-7.9251,6.7317,0;-7.4127,2.3821,0;-6.9077,1.519,0;-5.92,6.7344,0;-7.42,5.8626,0;-6.9126,3.2541,0;-5.4076,2.3909,0;-5.9077,1.5189,0;-6.4149,5.8595,0;-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;-5.9124,4.9949,0;;-4.0306,.006,0;-5.5294,-.8621,0;-5.41,4.1303,0;-7.6763,8.03,0;-6.1769,8.0376,0;-8.4251,6.731,0;-7.9127,2.38,0;-7.1565,1.0853,0;-5.42,6.7373,0;-7.6701,5.4296,0;-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;-5.4801,5.2462,0;-6.3447,4.7437,0;.3843,.3198,0;.3814,-.3233,0;

Duplicates CHEMBL5187814_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187814_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187814_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187814_p7.sdf

Formula	C₂₃H₂₉N₂O₂
MW	365.49
InChIKey	AVTHTRVOJVOCHT-KXEYGWEXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.98
logP	4.3523
PSA	46.15
MR	116.074
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	109.86027
PM7_Total_Energy_ev	-4172.78693
PM7_Electronic_Energy_ev	-35686.23595
PM7_Dipole_Debye	27.3329
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.913
PM7_LUMO_Energy_ev	-3.751
PM7_COSMO_Area_square_ang	399.54
PM7_COSMO_Volue_cubic_ang	463.84
PM7_Electron_Affinity_ev	3.751
PM7_Ionization_Energy_ev	10.913
PM7_Energy_Gap_ev	7.162
PM7_Global_Hardness_ev	3.581
PM7_Global_Softness_ev	0.27925160569673274
PM7_Chemical_Potential_ev	-7.332
PM7_Electronigativity_ev	7.332
PM7_Back_Donation_Energy_ev	-0.89525
PM7_Electrophilicity_ev	7.506035185702318
OPENEYE_Name	3-aza-9-azoniaspiro[5.5]undecan-3-yl-(3-benzyloxyphenyl)methanone
SMILES	c1ccc(cc1)COc2cccc(c2)C(=O)N3CCC4(CC[NH2+]CC4)CC3
Canonical_SMILES	O=C(c1cccc(c1)OCc1ccccc1)N1CCC2(CC1)CC[NH2+]CC2
InChI	1/C23H28N2O2/c26-22(25-15-11-23(12-16-25)9-13-24-14-10-23)20-7-4-8-21(17-20)27-18-19-5-2-1-3-6-19/h1-8,17,24H,9-16,18H2/p+1/fC23H29N2O2/h24H/q+1
InChI_3D	1S/C23H28N2O2/c26-22(25-15-11-23(12-16-25)9-13-24-14-10-23)20-7-4-8-21(17-20)27-18-19-5-2-1-3-6-19/h1-8,17,24H,9-16,18H2/p+1
AuxInfo	1/1/N:1,2,3,4,6,7,5,8,14,15,16,17,18,19,20,21,9,23,11,10,12,13,22,24,25,26,27/E:(2,3)(5,6)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;d8s9;s10;;;;;s14;s15;s16;s17;s14s15s16s17;s11;s18s19;s13s20s21;d13;s12s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s23;s24;s24;/rC:-7.425,7.5977,0;-6.425,7.6035,0;-7.9251,6.7317,0;-7.4127,2.3821,0;-6.9077,1.519,0;-5.92,6.7344,0;-7.42,5.8626,0;-6.9126,3.2541,0;-5.4076,2.3909,0;-5.9077,1.5189,0;-6.4149,5.8595,0;-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;-5.9124,4.9949,0;;-4.0306,.006,0;-5.5294,-.8621,0;-5.41,4.1303,0;-7.6763,8.03,0;-6.1769,8.0376,0;-8.4251,6.731,0;-7.9127,2.38,0;-7.1565,1.0853,0;-5.42,6.7373,0;-7.6701,5.4296,0;-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;-5.4801,5.2462,0;-6.3447,4.7437,0;.3843,.3198,0;.3814,-.3233,0;
Duplicates	CHEMBL5187814_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187814_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187814_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187814_p7.sdf