CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194646_p0 (2537274)

Formula C₂₄H₂₂N₂O₃

MW 386.45

InChIKey SZOFFJCBATXUSD-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.15

logP 3.5494

PSA 58.64

MR 115.107

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.55399

PM7_Total_Energy_ev -4501.70682

PM7_Electronic_Energy_ev -37410.25398

PM7_Dipole_Debye 6.92548

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.155

PM7_LUMO_Energy_ev -1.079

PM7_COSMO_Area_square_ang 398.11

PM7_COSMO_Volue_cubic_ang 463.49

PM7_Electron_Affinity_ev 1.079

PM7_Ionization_Energy_ev 9.155

PM7_Energy_Gap_ev 8.076

PM7_Global_Hardness_ev 4.038

PM7_Global_Softness_ev 0.24764735017335315

PM7_Chemical_Potential_ev -5.117

PM7_Electronigativity_ev 5.117

PM7_Back_Donation_Energy_ev -1.0095

PM7_Electrophilicity_ev 3.2421605993065876

OPENEYE_Name ~{N}-[4-[(1~{S},8~{S},9~{S})-9-benzyl-3-oxo-2-oxa-9-azatricyclo[6.2.1.0^{1,5}]undeca-4,6-dien-6-yl]phenyl]acetamide

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

Canonical_SMILES CC(=O)Nc1ccc(cc1)C1=C[C@@H]2C[C@]3(C1=CC(=O)O3)CN2Cc1ccccc1

InChI 1/C24H22N2O3/c1-16(27)25-19-9-7-18(8-10-19)21-11-20-13-24(22(21)12-23(28)29-24)15-26(20)14-17-5-3-2-4-6-17/h2-12,20H,13-15H2,1H3,(H,25,27)/f/h25H

InChI_3D 1S/C24H22N2O3/c1-16(27)25-19-9-7-18(8-10-19)21-11-20-13-24(22(21)12-23(28)29-24)15-26(20)14-17-5-3-2-4-6-17/h2-12,20H,13-15H2,1H3,(H,25,27)/t20-,24-/m1/s1

AuxInfo 1/1/N:23,1,2,3,6,7,4,5,8,9,14,13,19,24,20,18,11,10,12,21,15,16,17,22,26,25,28,27,29/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;;;s10d14;d13s15;s13;;;;s14s19;s16s19s20;s18;s11;s20s21s24;s12s18;d17;d18;s17s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s19;s19;s20;s20;s21;s23;s23;s23;s24;s24;s26;/rC:-4.7418,5.2101,0;-3.8391,5.6406,0;-4.8261,4.2137,0;2.5003,3.2912,0;2.5011,1.5562,0;-3.0124,5.0688,0;-3.9993,3.6419,0;3.5055,3.2917,0;3.5063,1.5567,0;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;;5.5132,3.291,0;.1001,2.3628,0;-1.4484,1.9244,0;-.4996,3.2902,0;-.505,1.5543,0;6.5132,3.2915,0;-2.2659,3.4977,0;-1.4434,2.9289,0;5.0136,2.4248,0;.0001,-1,0;5.0129,4.1568,0;-.8171,.5936,0;-5.153,5.4946,0;-3.7992,6.139,0;-5.2783,4.0004,0;2.2495,3.7238,0;2.2506,1.1235,0;-2.5611,5.2841,0;-4.0415,3.1437,0;3.7541,3.7255,0;3.7552,1.123,0;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;6.5134,2.7915,0;6.513,3.7915,0;7.0132,3.2917,0;-1.9814,3.909,0;-2.5503,3.0865,0;5.2638,1.9919,0;

Duplicates CHEMBL5194646_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194646_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194646_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194646_p0.sdf

Formula	C₂₄H₂₂N₂O₃
MW	386.45
InChIKey	SZOFFJCBATXUSD-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.15
logP	3.5494
PSA	58.64
MR	115.107
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.55399
PM7_Total_Energy_ev	-4501.70682
PM7_Electronic_Energy_ev	-37410.25398
PM7_Dipole_Debye	6.92548
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.155
PM7_LUMO_Energy_ev	-1.079
PM7_COSMO_Area_square_ang	398.11
PM7_COSMO_Volue_cubic_ang	463.49
PM7_Electron_Affinity_ev	1.079
PM7_Ionization_Energy_ev	9.155
PM7_Energy_Gap_ev	8.076
PM7_Global_Hardness_ev	4.038
PM7_Global_Softness_ev	0.24764735017335315
PM7_Chemical_Potential_ev	-5.117
PM7_Electronigativity_ev	5.117
PM7_Back_Donation_Energy_ev	-1.0095
PM7_Electrophilicity_ev	3.2421605993065876
OPENEYE_Name	~{N}-[4-[(1~{S},8~{S},9~{S})-9-benzyl-3-oxo-2-oxa-9-azatricyclo[6.2.1.0^{1,5}]undeca-4,6-dien-6-yl]phenyl]acetamide
SMILES	c1ccc(cc1)CN2CC34C(=CC(=O)O3)C(=CC2C4)c5ccc(cc5)NC(=O)C
Canonical_SMILES	CC(=O)Nc1ccc(cc1)C1=C[C@@H]2C[C@]3(C1=CC(=O)O3)CN2Cc1ccccc1
InChI	1/C24H22N2O3/c1-16(27)25-19-9-7-18(8-10-19)21-11-20-13-24(22(21)12-23(28)29-24)15-26(20)14-17-5-3-2-4-6-17/h2-12,20H,13-15H2,1H3,(H,25,27)/f/h25H
InChI_3D	1S/C24H22N2O3/c1-16(27)25-19-9-7-18(8-10-19)21-11-20-13-24(22(21)12-23(28)29-24)15-26(20)14-17-5-3-2-4-6-17/h2-12,20H,13-15H2,1H3,(H,25,27)/t20-,24-/m1/s1
AuxInfo	1/1/N:23,1,2,3,6,7,4,5,8,9,14,13,19,24,20,18,11,10,12,21,15,16,17,22,26,25,28,27,29/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;;;s10d14;d13s15;s13;;;;s14s19;s16s19s20;s18;s11;s20s21s24;s12s18;d17;d18;s17s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s19;s19;s20;s20;s21;s23;s23;s23;s24;s24;s26;/rC:-4.7418,5.2101,0;-3.8391,5.6406,0;-4.8261,4.2137,0;2.5003,3.2912,0;2.5011,1.5562,0;-3.0124,5.0688,0;-3.9993,3.6419,0;3.5055,3.2917,0;3.5063,1.5567,0;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;;5.5132,3.291,0;.1001,2.3628,0;-1.4484,1.9244,0;-.4996,3.2902,0;-.505,1.5543,0;6.5132,3.2915,0;-2.2659,3.4977,0;-1.4434,2.9289,0;5.0136,2.4248,0;.0001,-1,0;5.0129,4.1568,0;-.8171,.5936,0;-5.153,5.4946,0;-3.7992,6.139,0;-5.2783,4.0004,0;2.2495,3.7238,0;2.2506,1.1235,0;-2.5611,5.2841,0;-4.0415,3.1437,0;3.7541,3.7255,0;3.7552,1.123,0;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;6.5134,2.7915,0;6.513,3.7915,0;7.0132,3.2917,0;-1.9814,3.909,0;-2.5503,3.0865,0;5.2638,1.9919,0;
Duplicates	CHEMBL5194646_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194646_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194646_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194646_p0.sdf