CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196876_p0 (2539720)

Formula C₂₃H₂₁NO₃

MW 359.42

InChIKey APBHVZOVTYMLEI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 52

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.65

logP 3.5266

PSA 38.77

MR 107.286

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.04904

PM7_Total_Energy_ev -4178.31905

PM7_Electronic_Energy_ev -34102.01933

PM7_Dipole_Debye 6.19828

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.178

PM7_LUMO_Energy_ev -1.045

PM7_COSMO_Area_square_ang 369.59

PM7_COSMO_Volue_cubic_ang 433.53

PM7_Electron_Affinity_ev 1.045

PM7_Ionization_Energy_ev 9.178

PM7_Energy_Gap_ev 8.133

PM7_Global_Hardness_ev 4.0665

PM7_Global_Softness_ev 0.24591171769334808

PM7_Chemical_Potential_ev -5.1115

PM7_Electronigativity_ev 5.1115

PM7_Back_Donation_Energy_ev -1.016625

PM7_Electrophilicity_ev 3.212520871757039

OPENEYE_Name (1~{S},8~{S},9~{S})-9-benzyl-6-(4-methoxyphenyl)-2-oxa-9-azatricyclo[6.2.1.0^{1,5}]undeca-4,6-dien-3-one

SMILES c1ccc(cc1)CN2CC34C(=CC(=O)O3)C(=CC2C4)c5ccc(cc5)OC

Canonical_SMILES COc1ccc(cc1)C1=C[C@@H]2C[C@]3(C1=CC(=O)O3)CN2Cc1ccccc1

InChI 1/C23H21NO3/c1-26-19-9-7-17(8-10-19)20-11-18-13-23(21(20)12-22(25)27-23)15-24(18)14-16-5-3-2-4-6-16/h2-12,18H,13-15H2,1H3

InChI_3D 1S/C23H21NO3/c1-26-19-9-7-17(8-10-19)20-11-18-13-23(21(20)12-22(25)27-23)15-24(18)14-16-5-3-2-4-6-16/h2-12,18H,13-15H2,1H3/t18-,23-/m1/s1

AuxInfo 1/0/N:22,1,2,3,6,7,4,5,8,9,14,13,18,23,19,11,10,20,12,15,16,17,21,24,25,27,26/E:(3,4)(5,6)(7,8)(9,10)/rA:48cCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;;;s10d14;d13s15;s13;;;s14s18;s16s18s19;;s11;s19s20s23;d17;s17s21;s12s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s18;s18;s19;s19;s20;s22;s22;s22;s23;s23;/rC:-4.7418,5.2101,0;-3.8391,5.6406,0;-4.8261,4.2137,0;2.5011,1.5562,0;2.5003,3.2912,0;-3.0124,5.0688,0;-3.9993,3.6419,0;3.5063,1.5567,0;3.5055,3.2917,0;2.0032,2.4235,0;-3.0883,4.0666,0;4.0136,2.4244,0;.8171,.5938,0;.505,3.2902,0;1.0032,2.4231,0;.505,1.5543,0;;.1001,2.3628,0;-1.4484,1.9244,0;-.4996,3.2902,0;-.505,1.5543,0;5.514,1.559,0;-2.2659,3.4977,0;-1.4434,2.9289,0;.0001,-1,0;-.8171,.5936,0;5.0136,2.4248,0;-5.153,5.4946,0;-3.7992,6.139,0;-5.2783,4.0004,0;2.2506,1.1235,0;2.2495,3.7238,0;-2.5611,5.2841,0;-4.0415,3.1437,0;3.7552,1.123,0;3.7541,3.7255,0;1.2926,.4393,0;.7555,3.723,0;.485,2.6819,0;.4623,2.0181,0;-1.5725,1.4401,0;-1.9443,1.9882,0;-.5905,3.7819,0;5.0811,1.3088,0;5.9469,1.8092,0;5.7641,1.1261,0;-1.9814,3.909,0;-2.5503,3.0865,0;

Duplicates CHEMBL5196876_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196876_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196876_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196876_p0.sdf

Formula	C₂₃H₂₁NO₃
MW	359.42
InChIKey	APBHVZOVTYMLEI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	52
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.65
logP	3.5266
PSA	38.77
MR	107.286
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.04904
PM7_Total_Energy_ev	-4178.31905
PM7_Electronic_Energy_ev	-34102.01933
PM7_Dipole_Debye	6.19828
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.178
PM7_LUMO_Energy_ev	-1.045
PM7_COSMO_Area_square_ang	369.59
PM7_COSMO_Volue_cubic_ang	433.53
PM7_Electron_Affinity_ev	1.045
PM7_Ionization_Energy_ev	9.178
PM7_Energy_Gap_ev	8.133
PM7_Global_Hardness_ev	4.0665
PM7_Global_Softness_ev	0.24591171769334808
PM7_Chemical_Potential_ev	-5.1115
PM7_Electronigativity_ev	5.1115
PM7_Back_Donation_Energy_ev	-1.016625
PM7_Electrophilicity_ev	3.212520871757039
OPENEYE_Name	(1~{S},8~{S},9~{S})-9-benzyl-6-(4-methoxyphenyl)-2-oxa-9-azatricyclo[6.2.1.0^{1,5}]undeca-4,6-dien-3-one
SMILES	c1ccc(cc1)CN2CC34C(=CC(=O)O3)C(=CC2C4)c5ccc(cc5)OC
Canonical_SMILES	COc1ccc(cc1)C1=C[C@@H]2C[C@]3(C1=CC(=O)O3)CN2Cc1ccccc1
InChI	1/C23H21NO3/c1-26-19-9-7-17(8-10-19)20-11-18-13-23(21(20)12-22(25)27-23)15-24(18)14-16-5-3-2-4-6-16/h2-12,18H,13-15H2,1H3
InChI_3D	1S/C23H21NO3/c1-26-19-9-7-17(8-10-19)20-11-18-13-23(21(20)12-22(25)27-23)15-24(18)14-16-5-3-2-4-6-16/h2-12,18H,13-15H2,1H3/t18-,23-/m1/s1
AuxInfo	1/0/N:22,1,2,3,6,7,4,5,8,9,14,13,18,23,19,11,10,20,12,15,16,17,21,24,25,27,26/E:(3,4)(5,6)(7,8)(9,10)/rA:48cCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;;;s10d14;d13s15;s13;;;s14s18;s16s18s19;;s11;s19s20s23;d17;s17s21;s12s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s18;s18;s19;s19;s20;s22;s22;s22;s23;s23;/rC:-4.7418,5.2101,0;-3.8391,5.6406,0;-4.8261,4.2137,0;2.5011,1.5562,0;2.5003,3.2912,0;-3.0124,5.0688,0;-3.9993,3.6419,0;3.5063,1.5567,0;3.5055,3.2917,0;2.0032,2.4235,0;-3.0883,4.0666,0;4.0136,2.4244,0;.8171,.5938,0;.505,3.2902,0;1.0032,2.4231,0;.505,1.5543,0;;.1001,2.3628,0;-1.4484,1.9244,0;-.4996,3.2902,0;-.505,1.5543,0;5.514,1.559,0;-2.2659,3.4977,0;-1.4434,2.9289,0;.0001,-1,0;-.8171,.5936,0;5.0136,2.4248,0;-5.153,5.4946,0;-3.7992,6.139,0;-5.2783,4.0004,0;2.2506,1.1235,0;2.2495,3.7238,0;-2.5611,5.2841,0;-4.0415,3.1437,0;3.7552,1.123,0;3.7541,3.7255,0;1.2926,.4393,0;.7555,3.723,0;.485,2.6819,0;.4623,2.0181,0;-1.5725,1.4401,0;-1.9443,1.9882,0;-.5905,3.7819,0;5.0811,1.3088,0;5.9469,1.8092,0;5.7641,1.1261,0;-1.9814,3.909,0;-2.5503,3.0865,0;
Duplicates	CHEMBL5196876_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196876_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196876_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196876_p0.sdf