CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193790_s0_p0 (2536334)

Formula C₂₃H₂₄N₂O₅

MW 408.45

InChIKey PWTWRQYQTOUEAK-PECIQRARNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.67

logP 4.5331

PSA 92.37

MR 114.975

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.51692

PM7_Total_Energy_ev -4995.0963

PM7_Electronic_Energy_ev -40576.43849

PM7_Dipole_Debye 5.50059

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.538

PM7_LUMO_Energy_ev -0.881

PM7_COSMO_Area_square_ang 433.7

PM7_COSMO_Volue_cubic_ang 487.53

PM7_Electron_Affinity_ev 0.881

PM7_Ionization_Energy_ev 8.538

PM7_Energy_Gap_ev 7.657

PM7_Global_Hardness_ev 3.8285

PM7_Global_Softness_ev 0.26119890296460757

PM7_Chemical_Potential_ev -4.7095

PM7_Electronigativity_ev 4.7095

PM7_Back_Donation_Energy_ev -0.957125

PM7_Electrophilicity_ev 2.8966162008619563

OPENEYE_Name [(~{Z})-[amino-(3,4-dimethoxyphenyl)methylene]amino] (2~{R})-2-(6-methoxy-2-naphthyl)propanoate

SMILES c1cc(cc2c1cc(cc2)OC)C(C(=O)ON=C(c3ccc(c(c3)OC)OC)N)C

Canonical_SMILES COc1ccc2c(c1)ccc(c2)[C@H](C(=O)O/N=C(/c1ccc(c(c1)OC)OC)N)C

InChI 1/C23H24N2O5/c1-14(15-5-6-17-12-19(27-2)9-7-16(17)11-15)23(26)30-25-22(24)18-8-10-20(28-3)21(13-18)29-4/h5-14H,1-4H3,(H2,24,25)/f/h24H2

InChI_3D 1S/C23H24N2O5/c1-14(15-5-6-17-12-19(27-2)9-7-16(17)11-15)23(26)30-25-22(24)18-8-10-20(28-3)21(13-18)29-4/h5-14H,1-4H3,(H2,24,25)/t14-/m1/s1

AuxInfo 1/1/N:19,20,21,22,4,1,2,3,5,6,7,8,9,23,13,10,11,12,14,15,16,17,18,25,24,26,27,28,29,30/F:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;;;;s2s7;s1s8d10;s3d9;s4d7;s5d8;s6;s9d15;s12;;;;;;s13s18s19;w17;s17;d18;s14s20;s15s21;s16s22;s18s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s25;s25;/rC:.8679,1.5135,0;2.6038,-.4989,0;-5.1948,-2.0074,0;0,1.0057,0;3.4748,.0022,0;-6.0579,-2.5124,0;.8679,-.4978,0;2.6012,1.5124,0;-6.0667,-.5073,0;1.7371,0,0;1.7358,1.0057,0;-5.1947,-1.0074,0;;3.4735,1.0079,0;-6.9299,-2.0123,0;-6.9387,-1.0072,0;-4.3294,-.5062,0;-1.7306,-1.0025,0;-1.3665,.3641,0;5.2056,1.0084,0;-7.7872,-3.5173,0;-7.809,.4903,0;-.8653,-.5012,0;-3.4627,-1.0049,0;-4.3308,.4938,0;-1.7292,-2.0025,0;4.3394,1.5081,0;-7.793,-2.5174,0;-7.8062,-.5097,0;-2.5974,-.5037,0;.8679,2.0135,0;2.6037,-.9989,0;-4.761,-2.2562,0;-.4337,1.2544,0;3.9078,-.2479,0;-6.0557,-3.0124,0;.8677,-.9978,0;2.5999,2.0124,0;-6.0667,-.0073,0;-1.7992,.1135,0;-.9339,.6147,0;-1.6172,.7967,0;4.9557,.5753,0;5.4554,1.4414,0;5.6386,.7585,0;-7.2872,-3.5144,0;-8.2871,-3.5203,0;-7.7842,-4.0173,0;-7.309,.4917,0;-8.309,.4889,0;-7.8105,.9903,0;-.6147,-.9339,0;-3.8982,.7445,0;-4.7642,.7432,0;

Duplicates CHEMBL5193790_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193790_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193790_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193790_s0_p0.sdf

Formula	C₂₃H₂₄N₂O₅
MW	408.45
InChIKey	PWTWRQYQTOUEAK-PECIQRARNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.67
logP	4.5331
PSA	92.37
MR	114.975
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.51692
PM7_Total_Energy_ev	-4995.0963
PM7_Electronic_Energy_ev	-40576.43849
PM7_Dipole_Debye	5.50059
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.538
PM7_LUMO_Energy_ev	-0.881
PM7_COSMO_Area_square_ang	433.7
PM7_COSMO_Volue_cubic_ang	487.53
PM7_Electron_Affinity_ev	0.881
PM7_Ionization_Energy_ev	8.538
PM7_Energy_Gap_ev	7.657
PM7_Global_Hardness_ev	3.8285
PM7_Global_Softness_ev	0.26119890296460757
PM7_Chemical_Potential_ev	-4.7095
PM7_Electronigativity_ev	4.7095
PM7_Back_Donation_Energy_ev	-0.957125
PM7_Electrophilicity_ev	2.8966162008619563
OPENEYE_Name	[(~{Z})-[amino-(3,4-dimethoxyphenyl)methylene]amino] (2~{R})-2-(6-methoxy-2-naphthyl)propanoate
SMILES	c1cc(cc2c1cc(cc2)OC)C(C(=O)ON=C(c3ccc(c(c3)OC)OC)N)C
Canonical_SMILES	COc1ccc2c(c1)ccc(c2)[C@H](C(=O)O/N=C(/c1ccc(c(c1)OC)OC)N)C
InChI	1/C23H24N2O5/c1-14(15-5-6-17-12-19(27-2)9-7-16(17)11-15)23(26)30-25-22(24)18-8-10-20(28-3)21(13-18)29-4/h5-14H,1-4H3,(H2,24,25)/f/h24H2
InChI_3D	1S/C23H24N2O5/c1-14(15-5-6-17-12-19(27-2)9-7-16(17)11-15)23(26)30-25-22(24)18-8-10-20(28-3)21(13-18)29-4/h5-14H,1-4H3,(H2,24,25)/t14-/m1/s1
AuxInfo	1/1/N:19,20,21,22,4,1,2,3,5,6,7,8,9,23,13,10,11,12,14,15,16,17,18,25,24,26,27,28,29,30/F:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;;;;s2s7;s1s8d10;s3d9;s4d7;s5d8;s6;s9d15;s12;;;;;;s13s18s19;w17;s17;d18;s14s20;s15s21;s16s22;s18s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s25;s25;/rC:.8679,1.5135,0;2.6038,-.4989,0;-5.1948,-2.0074,0;0,1.0057,0;3.4748,.0022,0;-6.0579,-2.5124,0;.8679,-.4978,0;2.6012,1.5124,0;-6.0667,-.5073,0;1.7371,0,0;1.7358,1.0057,0;-5.1947,-1.0074,0;;3.4735,1.0079,0;-6.9299,-2.0123,0;-6.9387,-1.0072,0;-4.3294,-.5062,0;-1.7306,-1.0025,0;-1.3665,.3641,0;5.2056,1.0084,0;-7.7872,-3.5173,0;-7.809,.4903,0;-.8653,-.5012,0;-3.4627,-1.0049,0;-4.3308,.4938,0;-1.7292,-2.0025,0;4.3394,1.5081,0;-7.793,-2.5174,0;-7.8062,-.5097,0;-2.5974,-.5037,0;.8679,2.0135,0;2.6037,-.9989,0;-4.761,-2.2562,0;-.4337,1.2544,0;3.9078,-.2479,0;-6.0557,-3.0124,0;.8677,-.9978,0;2.5999,2.0124,0;-6.0667,-.0073,0;-1.7992,.1135,0;-.9339,.6147,0;-1.6172,.7967,0;4.9557,.5753,0;5.4554,1.4414,0;5.6386,.7585,0;-7.2872,-3.5144,0;-8.2871,-3.5203,0;-7.7842,-4.0173,0;-7.309,.4917,0;-8.309,.4889,0;-7.8105,.9903,0;-.6147,-.9339,0;-3.8982,.7445,0;-4.7642,.7432,0;
Duplicates	CHEMBL5193790_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193790_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193790_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193790_s0_p0.sdf