CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193282_s0_p0 (2535765)

Formula C₂₂H₂₇NO₄

MW 369.46

InChIKey IQPAASSVZQNYRK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.15

logP 4.4345

PSA 59

MR 105.473

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.08134

PM7_Total_Energy_ev -4433.46929

PM7_Electronic_Energy_ev -34330.70876

PM7_Dipole_Debye 3.2438

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.643

PM7_LUMO_Energy_ev -0.846

PM7_COSMO_Area_square_ang 419.95

PM7_COSMO_Volue_cubic_ang 463.48

PM7_Electron_Affinity_ev 0.846

PM7_Ionization_Energy_ev 8.643

PM7_Energy_Gap_ev 7.797

PM7_Global_Hardness_ev 3.8985

PM7_Global_Softness_ev 0.25650891368475054

PM7_Chemical_Potential_ev -4.7445

PM7_Electronigativity_ev 4.7445

PM7_Back_Donation_Energy_ev -0.974625

PM7_Electrophilicity_ev 2.8870437668333975

OPENEYE_Name (3~{S})-3-butyl-6-[[4-[(dimethylamino)methyl]-3-hydroxy-phenyl]methoxy]-3~{H}-isobenzofuran-1-one

SMILES c1cc(cc2c1C(OC2=O)CCCC)OCc3ccc(c(c3)O)CN(C)C

Canonical_SMILES CCCC[C@@H]1OC(=O)c2c1ccc(c2)OCc1ccc(c(c1)O)CN(C)C

InChI 1/C22H27NO4/c1-4-5-6-21-18-10-9-17(12-19(18)22(25)27-21)26-14-15-7-8-16(13-23(2)3)20(24)11-15/h7-12,21,24H,4-6,13-14H2,1-3H3

InChI_3D 1S/C22H27NO4/c1-4-5-6-21-18-10-9-17(12-19(18)22(25)27-21)26-14-15-7-8-16(13-23(2)3)20(24)11-15/h7-12,21,24H,4-6,13-14H2,1-3H3/t21-/m0/s1

AuxInfo 1/0/N:15,16,17,21,22,20,2,3,4,1,6,5,18,19,9,10,11,8,7,12,14,13,23,26,24,27,25/E:(2,3)/rA:54cCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s5;s1d7;s2d6;s3;s4d5;s6d10;s7;s8;;;;s10;s9;s14;s15;s20s21;s16s17s18;d13;s13s14;s12;s11s19;s1;s2;s3;s4;s5;s6;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s26;/rC:.868,.5079,0;-2.6016,.4906,0;-3.4662,.9932,0;;.868,-1.5037,0;-3.4693,-1.012,0;1.736,-1.0071,0;1.736,0,0;-2.5988,-.5094,0;-4.3368,.4906,0;0,-1.0058,0;-4.3427,-.5145,0;2.6938,-1.3184,0;2.6938,.311,0;6.1579,2.3111,0;-6.0628,2.4958,0;-6.9333,.9984,0;-5.2013,.9932,0;-1.732,-1.0082,0;3.5598,.811,0;5.2918,1.811,0;4.4258,1.311,0;-6.0658,1.4958,0;3.0028,-2.2695,0;3.2858,-.5036,0;-5.2088,-1.0145,0;-.8653,-1.507,0;.868,1.0079,0;-2.1686,.7406,0;-3.4655,1.4932,0;-.4337,.2487,0;.8677,-2.0037,0;-3.4679,-1.512,0;2.4905,.7678,0;5.9079,2.7441,0;6.4079,1.8781,0;6.5909,2.5611,0;-5.5628,2.4943,0;-6.5628,2.4973,0;-6.0613,2.9958,0;-7.182,1.4321,0;-6.6846,.5646,0;-7.3671,.7497,0;-4.95,1.4255,0;-5.4526,.5609,0;-1.4827,-.5749,0;-1.9814,-1.4416,0;3.3098,1.244,0;3.8098,.378,0;5.5419,1.378,0;5.0418,2.2441,0;4.1758,1.744,0;4.6758,.878,0;-5.6418,-.7645,0;

Duplicates CHEMBL5193282_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193282_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193282_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193282_s0_p0.sdf

Formula	C₂₂H₂₇NO₄
MW	369.46
InChIKey	IQPAASSVZQNYRK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.15
logP	4.4345
PSA	59
MR	105.473
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.08134
PM7_Total_Energy_ev	-4433.46929
PM7_Electronic_Energy_ev	-34330.70876
PM7_Dipole_Debye	3.2438
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.643
PM7_LUMO_Energy_ev	-0.846
PM7_COSMO_Area_square_ang	419.95
PM7_COSMO_Volue_cubic_ang	463.48
PM7_Electron_Affinity_ev	0.846
PM7_Ionization_Energy_ev	8.643
PM7_Energy_Gap_ev	7.797
PM7_Global_Hardness_ev	3.8985
PM7_Global_Softness_ev	0.25650891368475054
PM7_Chemical_Potential_ev	-4.7445
PM7_Electronigativity_ev	4.7445
PM7_Back_Donation_Energy_ev	-0.974625
PM7_Electrophilicity_ev	2.8870437668333975
OPENEYE_Name	(3~{S})-3-butyl-6-[[4-[(dimethylamino)methyl]-3-hydroxy-phenyl]methoxy]-3~{H}-isobenzofuran-1-one
SMILES	c1cc(cc2c1C(OC2=O)CCCC)OCc3ccc(c(c3)O)CN(C)C
Canonical_SMILES	CCCC[C@@H]1OC(=O)c2c1ccc(c2)OCc1ccc(c(c1)O)CN(C)C
InChI	1/C22H27NO4/c1-4-5-6-21-18-10-9-17(12-19(18)22(25)27-21)26-14-15-7-8-16(13-23(2)3)20(24)11-15/h7-12,21,24H,4-6,13-14H2,1-3H3
InChI_3D	1S/C22H27NO4/c1-4-5-6-21-18-10-9-17(12-19(18)22(25)27-21)26-14-15-7-8-16(13-23(2)3)20(24)11-15/h7-12,21,24H,4-6,13-14H2,1-3H3/t21-/m0/s1
AuxInfo	1/0/N:15,16,17,21,22,20,2,3,4,1,6,5,18,19,9,10,11,8,7,12,14,13,23,26,24,27,25/E:(2,3)/rA:54cCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s5;s1d7;s2d6;s3;s4d5;s6d10;s7;s8;;;;s10;s9;s14;s15;s20s21;s16s17s18;d13;s13s14;s12;s11s19;s1;s2;s3;s4;s5;s6;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s26;/rC:.868,.5079,0;-2.6016,.4906,0;-3.4662,.9932,0;;.868,-1.5037,0;-3.4693,-1.012,0;1.736,-1.0071,0;1.736,0,0;-2.5988,-.5094,0;-4.3368,.4906,0;0,-1.0058,0;-4.3427,-.5145,0;2.6938,-1.3184,0;2.6938,.311,0;6.1579,2.3111,0;-6.0628,2.4958,0;-6.9333,.9984,0;-5.2013,.9932,0;-1.732,-1.0082,0;3.5598,.811,0;5.2918,1.811,0;4.4258,1.311,0;-6.0658,1.4958,0;3.0028,-2.2695,0;3.2858,-.5036,0;-5.2088,-1.0145,0;-.8653,-1.507,0;.868,1.0079,0;-2.1686,.7406,0;-3.4655,1.4932,0;-.4337,.2487,0;.8677,-2.0037,0;-3.4679,-1.512,0;2.4905,.7678,0;5.9079,2.7441,0;6.4079,1.8781,0;6.5909,2.5611,0;-5.5628,2.4943,0;-6.5628,2.4973,0;-6.0613,2.9958,0;-7.182,1.4321,0;-6.6846,.5646,0;-7.3671,.7497,0;-4.95,1.4255,0;-5.4526,.5609,0;-1.4827,-.5749,0;-1.9814,-1.4416,0;3.3098,1.244,0;3.8098,.378,0;5.5419,1.378,0;5.0418,2.2441,0;4.1758,1.744,0;4.6758,.878,0;-5.6418,-.7645,0;
Duplicates	CHEMBL5193282_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193282_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193282_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193282_s0_p0.sdf