CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187814_p0 (2529750)

Formula C₂₃H₂₈N₂O₂

MW 364.49

InChIKey AVTHTRVOJVOCHT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.98

logP 4.1381

PSA 41.57

MR 115.111

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.1248

PM7_Total_Energy_ev -4165.84146

PM7_Electronic_Energy_ev -35252.17478

PM7_Dipole_Debye 5.50746

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.039

PM7_LUMO_Energy_ev -0.245

PM7_COSMO_Area_square_ang 398.23

PM7_COSMO_Volue_cubic_ang 461.52

PM7_Electron_Affinity_ev 0.245

PM7_Ionization_Energy_ev 9.039

PM7_Energy_Gap_ev 8.794

PM7_Global_Hardness_ev 4.397

PM7_Global_Softness_ev 0.22742779167614283

PM7_Chemical_Potential_ev -4.642

PM7_Electronigativity_ev 4.642

PM7_Back_Donation_Energy_ev -1.09925

PM7_Electrophilicity_ev 2.4503256765976804

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

SMILES c1ccc(cc1)COc2cccc(c2)C(=O)N3CCC4(CCNCC4)CC3

Canonical_SMILES O=C(c1cccc(c1)OCc1ccccc1)N1CCC2(CC1)CCNCC2

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

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

AuxInfo 1/0/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)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;.5,-.0023,0;

Duplicates CHEMBL5187814_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187814_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187814_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187814_p0.sdf

Formula	C₂₃H₂₈N₂O₂
MW	364.49
InChIKey	AVTHTRVOJVOCHT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.98
logP	4.1381
PSA	41.57
MR	115.111
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.1248
PM7_Total_Energy_ev	-4165.84146
PM7_Electronic_Energy_ev	-35252.17478
PM7_Dipole_Debye	5.50746
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.039
PM7_LUMO_Energy_ev	-0.245
PM7_COSMO_Area_square_ang	398.23
PM7_COSMO_Volue_cubic_ang	461.52
PM7_Electron_Affinity_ev	0.245
PM7_Ionization_Energy_ev	9.039
PM7_Energy_Gap_ev	8.794
PM7_Global_Hardness_ev	4.397
PM7_Global_Softness_ev	0.22742779167614283
PM7_Chemical_Potential_ev	-4.642
PM7_Electronigativity_ev	4.642
PM7_Back_Donation_Energy_ev	-1.09925
PM7_Electrophilicity_ev	2.4503256765976804
OPENEYE_Name	(3-benzyloxyphenyl)-(3,9-diazaspiro[5.5]undecan-3-yl)methanone
SMILES	c1ccc(cc1)COc2cccc(c2)C(=O)N3CCC4(CCNCC4)CC3
Canonical_SMILES	O=C(c1cccc(c1)OCc1ccccc1)N1CCC2(CC1)CCNCC2
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
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
AuxInfo	1/0/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)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;.5,-.0023,0;
Duplicates	CHEMBL5187814_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187814_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187814_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187814_p0.sdf