CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189928 (2532072)

Formula C₂₄H₂₃NO₃

MW 373.45

InChIKey FLFNCELYUQBQMF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.86

logP 4.4306

PSA 46.61

MR 112.876

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.75294

PM7_Total_Energy_ev -4329.04742

PM7_Electronic_Energy_ev -37148.75287

PM7_Dipole_Debye 4.66047

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.887

PM7_LUMO_Energy_ev -0.654

PM7_COSMO_Area_square_ang 375.74

PM7_COSMO_Volue_cubic_ang 474.6

PM7_Electron_Affinity_ev 0.654

PM7_Ionization_Energy_ev 7.887

PM7_Energy_Gap_ev 7.233

PM7_Global_Hardness_ev 3.6165

PM7_Global_Softness_ev 0.27651043826904464

PM7_Chemical_Potential_ev -4.2705

PM7_Electronigativity_ev 4.2705

PM7_Back_Donation_Energy_ev -0.904125

PM7_Electrophilicity_ev 2.521383969307341

OPENEYE_Name 2-[6-(dimethylamino)naphthalene-2-carbonyl]allyl 2-phenylacetate

SMILES c1ccc(cc1)CC(=O)OCC(=C)C(=O)c2ccc3cc(ccc3c2)N(C)C

Canonical_SMILES O=C(Cc1ccccc1)OCC(=C)C(=O)c1ccc2c(c1)ccc(c2)N(C)C

InChI 1/C24H23NO3/c1-17(16-28-23(26)13-18-7-5-4-6-8-18)24(27)21-10-9-20-15-22(25(2)3)12-11-19(20)14-21/h4-12,14-15H,1,13,16H2,2-3H3

InChI_3D 1S/C24H23NO3/c1-17(16-28-23(26)13-18-7-5-4-6-8-18)24(27)21-10-9-20-15-22(25(2)3)12-11-19(20)14-21/h4-12,14-15H,1,13,16H2,2-3H3

AuxInfo 1/0/N:17,21,22,1,2,3,7,8,4,6,5,9,23,10,11,24,19,15,12,13,14,16,20,18,25,27,26,28/E:(2,3)(5,6)(7,8)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s2;d3;d5;;;s5s10;s4s11d12;s6d10;d7s8;s9d11;;s14;d17s18;;;;s15s20;s19;s16s21s22;d18;d20;s20s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;/rC:-6.7123,-5.8897,0;-6.7167,-4.8897,0;-5.847,-6.391,0;.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;-5.8469,-4.3859,0;-4.9772,-5.8872,0;3.4748,.0022,0;.8679,-.4978,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;;-4.9727,-4.8821,0;3.4735,1.0079,0;-.6461,-2.3759,0;-1.5143,-.8772,0;-1.5129,-1.8772,0;-3.2421,-3.8796,0;5.2056,1.0084,0;4.3391,2.5081,0;-4.1074,-4.3808,0;-2.3782,-2.3784,0;4.3394,1.5081,0;-2.381,-.3784,0;-2.3754,-4.3784,0;-3.2435,-2.8796,0;-7.145,-6.1404,0;-7.1504,-4.641,0;-5.847,-6.891,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;-5.849,-3.8859,0;-4.5446,-6.1379,0;3.9078,-.2479,0;.8677,-.9978,0;2.5999,2.0124,0;-.2135,-2.1253,0;-.6454,-2.8759,0;4.9557,.5753,0;5.4554,1.4414,0;5.6386,.7585,0;4.8391,2.5083,0;3.8391,2.508,0;4.339,3.0081,0;-4.358,-3.9482,0;-3.8568,-4.8135,0;-2.1276,-2.811,0;-2.6288,-1.9457,0;

Duplicates CHEMBL5189928

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189928.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189928.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189928.sdf

Formula	C₂₄H₂₃NO₃
MW	373.45
InChIKey	FLFNCELYUQBQMF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.86
logP	4.4306
PSA	46.61
MR	112.876
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.75294
PM7_Total_Energy_ev	-4329.04742
PM7_Electronic_Energy_ev	-37148.75287
PM7_Dipole_Debye	4.66047
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.887
PM7_LUMO_Energy_ev	-0.654
PM7_COSMO_Area_square_ang	375.74
PM7_COSMO_Volue_cubic_ang	474.6
PM7_Electron_Affinity_ev	0.654
PM7_Ionization_Energy_ev	7.887
PM7_Energy_Gap_ev	7.233
PM7_Global_Hardness_ev	3.6165
PM7_Global_Softness_ev	0.27651043826904464
PM7_Chemical_Potential_ev	-4.2705
PM7_Electronigativity_ev	4.2705
PM7_Back_Donation_Energy_ev	-0.904125
PM7_Electrophilicity_ev	2.521383969307341
OPENEYE_Name	2-[6-(dimethylamino)naphthalene-2-carbonyl]allyl 2-phenylacetate
SMILES	c1ccc(cc1)CC(=O)OCC(=C)C(=O)c2ccc3cc(ccc3c2)N(C)C
Canonical_SMILES	O=C(Cc1ccccc1)OCC(=C)C(=O)c1ccc2c(c1)ccc(c2)N(C)C
InChI	1/C24H23NO3/c1-17(16-28-23(26)13-18-7-5-4-6-8-18)24(27)21-10-9-20-15-22(25(2)3)12-11-19(20)14-21/h4-12,14-15H,1,13,16H2,2-3H3
InChI_3D	1S/C24H23NO3/c1-17(16-28-23(26)13-18-7-5-4-6-8-18)24(27)21-10-9-20-15-22(25(2)3)12-11-19(20)14-21/h4-12,14-15H,1,13,16H2,2-3H3
AuxInfo	1/0/N:17,21,22,1,2,3,7,8,4,6,5,9,23,10,11,24,19,15,12,13,14,16,20,18,25,27,26,28/E:(2,3)(5,6)(7,8)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s2;d3;d5;;;s5s10;s4s11d12;s6d10;d7s8;s9d11;;s14;d17s18;;;;s15s20;s19;s16s21s22;d18;d20;s20s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;/rC:-6.7123,-5.8897,0;-6.7167,-4.8897,0;-5.847,-6.391,0;.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;-5.8469,-4.3859,0;-4.9772,-5.8872,0;3.4748,.0022,0;.8679,-.4978,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;;-4.9727,-4.8821,0;3.4735,1.0079,0;-.6461,-2.3759,0;-1.5143,-.8772,0;-1.5129,-1.8772,0;-3.2421,-3.8796,0;5.2056,1.0084,0;4.3391,2.5081,0;-4.1074,-4.3808,0;-2.3782,-2.3784,0;4.3394,1.5081,0;-2.381,-.3784,0;-2.3754,-4.3784,0;-3.2435,-2.8796,0;-7.145,-6.1404,0;-7.1504,-4.641,0;-5.847,-6.891,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;-5.849,-3.8859,0;-4.5446,-6.1379,0;3.9078,-.2479,0;.8677,-.9978,0;2.5999,2.0124,0;-.2135,-2.1253,0;-.6454,-2.8759,0;4.9557,.5753,0;5.4554,1.4414,0;5.6386,.7585,0;4.8391,2.5083,0;3.8391,2.508,0;4.339,3.0081,0;-4.358,-3.9482,0;-3.8568,-4.8135,0;-2.1276,-2.811,0;-2.6288,-1.9457,0;
Duplicates	CHEMBL5189928
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189928.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189928.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189928.sdf