CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186428_s0_p0 (2528280)

Formula C₂₅H₃₁NO₄

MW 409.52

InChIKey SAZMBGHYNNSWBQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 64

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 1

XLogP3 0

XLogP 5.07

logP 5.2967

PSA 59

MR 121.695

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.70264

PM7_Total_Energy_ev -4856.49184

PM7_Electronic_Energy_ev -40921.16102

PM7_Dipole_Debye 5.68659

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.952

PM7_LUMO_Energy_ev -0.693

PM7_COSMO_Area_square_ang 451.79

PM7_COSMO_Volue_cubic_ang 504.59

PM7_Electron_Affinity_ev 0.693

PM7_Ionization_Energy_ev 8.952

PM7_Energy_Gap_ev 8.259

PM7_Global_Hardness_ev 4.1295

PM7_Global_Softness_ev 0.242160067804819

PM7_Chemical_Potential_ev -4.8225

PM7_Electronigativity_ev 4.8225

PM7_Back_Donation_Energy_ev -1.032375

PM7_Electrophilicity_ev 2.815898565201598

OPENEYE_Name (3~{S})-3-butyl-6-[[2-hydroxy-3-(1-piperidylmethyl)phenyl]methoxy]-3~{H}-isobenzofuran-1-one

SMILES c1cc(c(c(c1)COc2ccc3c(c2)C(=O)OC3CCCC)O)CN4CCCCC4

Canonical_SMILES CCCC[C@@H]1OC(=O)c2c1ccc(c2)OCc1cccc(c1O)CN1CCCCC1

InChI 1/C25H31NO4/c1-2-3-10-23-21-12-11-20(15-22(21)25(28)30-23)29-17-19-9-7-8-18(24(19)27)16-26-13-5-4-6-14-26/h7-9,11-12,15,23,27H,2-6,10,13-14,16-17H2,1H3

InChI_3D 1S/C25H31NO4/c1-2-3-10-23-21-12-11-20(15-22(21)25(28)30-23)29-17-19-9-7-8-18(24(19)27)16-26-13-5-4-6-14-26/h7-9,11-12,15,23,27H,2-6,10,13-14,16-17H2,1H3/t23-/m0/s1

AuxInfo 1/0/N:20,24,25,14,15,16,1,3,4,23,5,2,17,18,6,21,22,9,10,11,8,7,19,12,13,26,29,27,30,28/E:(5,6)(13,14)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s6;s2d7;s3;d4;s5d6;d9s10;s7;;s14;s14;s15;s16;s8;;s9;s10;s19;s20;s23s24;s17s18s21;d13;s13s19;s12;s11s22;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s29;/rC:-.8721,5.5105,0;3.4491,9.0406,0;-.872,4.5104,0;-.0089,6.0155,0;3.4506,8.0349,0;1.7144,8.0221,0;1.7032,9.0221,0;2.5717,9.532,0;0,4.0104,0;.8631,5.5155,0;2.5833,7.5257,0;.872,4.5104,0;.9498,9.6904,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.3549,10.5154,0;7.0751,11.0468,0;0,3.0104,0;1.7261,6.0206,0;4.0939,10.7112,0;6.0814,10.9349,0;5.0877,10.8231,0;0,2.0104,0;-.0268,9.4753,0;1.3527,10.6135,0;1.7395,4.013,0;2.5892,6.5257,0;-1.3058,5.7592,0;3.8803,9.2938,0;-1.3046,4.2598,0;-.0111,6.5155,0;3.8847,7.7868,0;1.2834,7.7687,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;2.3513,11.0154,0;7.131,10.55,0;7.0192,11.5437,0;7.572,11.1028,0;.5,3.0104,0;-.5,3.0104,0;1.9787,5.5891,0;1.4736,6.4521,0;4.1499,10.2143,0;4.038,11.2081,0;6.0254,11.4318,0;6.1373,10.4381,0;5.1436,10.3262,0;5.0317,11.3199,0;1.7409,3.513,0;

Duplicates CHEMBL5186428_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186428_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186428_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186428_s0_p0.sdf

Formula	C₂₅H₃₁NO₄
MW	409.52
InChIKey	SAZMBGHYNNSWBQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	64
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	1
XLogP3	0
XLogP	5.07
logP	5.2967
PSA	59
MR	121.695
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.70264
PM7_Total_Energy_ev	-4856.49184
PM7_Electronic_Energy_ev	-40921.16102
PM7_Dipole_Debye	5.68659
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.952
PM7_LUMO_Energy_ev	-0.693
PM7_COSMO_Area_square_ang	451.79
PM7_COSMO_Volue_cubic_ang	504.59
PM7_Electron_Affinity_ev	0.693
PM7_Ionization_Energy_ev	8.952
PM7_Energy_Gap_ev	8.259
PM7_Global_Hardness_ev	4.1295
PM7_Global_Softness_ev	0.242160067804819
PM7_Chemical_Potential_ev	-4.8225
PM7_Electronigativity_ev	4.8225
PM7_Back_Donation_Energy_ev	-1.032375
PM7_Electrophilicity_ev	2.815898565201598
OPENEYE_Name	(3~{S})-3-butyl-6-[[2-hydroxy-3-(1-piperidylmethyl)phenyl]methoxy]-3~{H}-isobenzofuran-1-one
SMILES	c1cc(c(c(c1)COc2ccc3c(c2)C(=O)OC3CCCC)O)CN4CCCCC4
Canonical_SMILES	CCCC[C@@H]1OC(=O)c2c1ccc(c2)OCc1cccc(c1O)CN1CCCCC1
InChI	1/C25H31NO4/c1-2-3-10-23-21-12-11-20(15-22(21)25(28)30-23)29-17-19-9-7-8-18(24(19)27)16-26-13-5-4-6-14-26/h7-9,11-12,15,23,27H,2-6,10,13-14,16-17H2,1H3
InChI_3D	1S/C25H31NO4/c1-2-3-10-23-21-12-11-20(15-22(21)25(28)30-23)29-17-19-9-7-8-18(24(19)27)16-26-13-5-4-6-14-26/h7-9,11-12,15,23,27H,2-6,10,13-14,16-17H2,1H3/t23-/m0/s1
AuxInfo	1/0/N:20,24,25,14,15,16,1,3,4,23,5,2,17,18,6,21,22,9,10,11,8,7,19,12,13,26,29,27,30,28/E:(5,6)(13,14)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s6;s2d7;s3;d4;s5d6;d9s10;s7;;s14;s14;s15;s16;s8;;s9;s10;s19;s20;s23s24;s17s18s21;d13;s13s19;s12;s11s22;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s29;/rC:-.8721,5.5105,0;3.4491,9.0406,0;-.872,4.5104,0;-.0089,6.0155,0;3.4506,8.0349,0;1.7144,8.0221,0;1.7032,9.0221,0;2.5717,9.532,0;0,4.0104,0;.8631,5.5155,0;2.5833,7.5257,0;.872,4.5104,0;.9498,9.6904,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.3549,10.5154,0;7.0751,11.0468,0;0,3.0104,0;1.7261,6.0206,0;4.0939,10.7112,0;6.0814,10.9349,0;5.0877,10.8231,0;0,2.0104,0;-.0268,9.4753,0;1.3527,10.6135,0;1.7395,4.013,0;2.5892,6.5257,0;-1.3058,5.7592,0;3.8803,9.2938,0;-1.3046,4.2598,0;-.0111,6.5155,0;3.8847,7.7868,0;1.2834,7.7687,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;2.3513,11.0154,0;7.131,10.55,0;7.0192,11.5437,0;7.572,11.1028,0;.5,3.0104,0;-.5,3.0104,0;1.9787,5.5891,0;1.4736,6.4521,0;4.1499,10.2143,0;4.038,11.2081,0;6.0254,11.4318,0;6.1373,10.4381,0;5.1436,10.3262,0;5.0317,11.3199,0;1.7409,3.513,0;
Duplicates	CHEMBL5186428_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186428_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186428_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186428_s0_p0.sdf