CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186428_s0_p7 (2528281)

Formula C₂₅H₃₂NO₄

MW 410.53

InChIKey SAZMBGHYNNSWBQ-NAQXDBQDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.07

logP 5.5109

PSA 60.2

MR 122.657

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.64214

PM7_Total_Energy_ev -4863.94038

PM7_Electronic_Energy_ev -42117.71621

PM7_Dipole_Debye 23.36154

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.705

PM7_LUMO_Energy_ev -3.66

PM7_COSMO_Area_square_ang 448.91

PM7_COSMO_Volue_cubic_ang 509.52

PM7_Electron_Affinity_ev 3.66

PM7_Ionization_Energy_ev 11.705

PM7_Energy_Gap_ev 8.045

PM7_Global_Hardness_ev 4.0225

PM7_Global_Softness_ev 0.24860161591050342

PM7_Chemical_Potential_ev -7.6825

PM7_Electronigativity_ev 7.6825

PM7_Back_Donation_Energy_ev -1.005625

PM7_Electrophilicity_ev 7.33633390304537

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

SMILES c1cc(c(c(c1)COc2ccc3c(c2)C(=O)OC3CCCC)O)C[NH+]4CCCCC4

Canonical_SMILES CCCC[C@@H]1OC(=O)c2c1ccc(c2)OCc1cccc(c1O)C[NH+]1CCCCC1

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/p+1/fC25H32NO4/h26H/q+1

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/p+1/t23-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/rC:-2.0714,5.8226,0;-7.6506,5.7383,0;-1.4271,5.0578,0;-3.0569,5.6528,0;-7.0038,4.9682,0;-5.6677,6.077,0;-6.3034,6.849,0;-7.2961,6.6794,0;-1.7718,4.1135,0;-3.4016,4.7085,0;-6.0123,5.1376,0;-2.7608,3.9341,0;-6.1578,7.8455,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-7.7639,7.5712,0;-10.7978,11.2261,0;-1.1275,3.3488,0;-4.3871,4.5388,0;-8.8817,8.9177,0;-10.1591,10.4566,0;-9.5204,9.6872,0;0,2.0104,0;-5.2723,8.3103,0;-7.0607,8.2919,0;-3.1038,2.9948,0;-5.3726,4.369,0;-1.8999,6.2923,0;-8.1434,5.6541,0;-.9347,5.1448,0;-3.3773,6.0366,0;-7.1759,4.4988,0;-5.1748,6.1609,0;.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;-8.18,7.2938,0;-11.1825,10.9067,0;-10.4131,11.5454,0;-11.1171,11.6108,0;-.7451,3.6709,0;-1.5099,3.0266,0;-4.3022,4.046,0;-4.472,5.0315,0;-9.2664,8.5984,0;-8.4969,9.2371,0;-9.7744,10.776,0;-10.5438,10.1373,0;-9.9051,9.3678,0;-9.1356,10.0065,0;-2.7827,2.6114,0;.3221,2.3928,0;

Duplicates CHEMBL5186428_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186428_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186428_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186428_s0_p7.sdf

Formula	C₂₅H₃₂NO₄
MW	410.53
InChIKey	SAZMBGHYNNSWBQ-NAQXDBQDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.07
logP	5.5109
PSA	60.2
MR	122.657
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.64214
PM7_Total_Energy_ev	-4863.94038
PM7_Electronic_Energy_ev	-42117.71621
PM7_Dipole_Debye	23.36154
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.705
PM7_LUMO_Energy_ev	-3.66
PM7_COSMO_Area_square_ang	448.91
PM7_COSMO_Volue_cubic_ang	509.52
PM7_Electron_Affinity_ev	3.66
PM7_Ionization_Energy_ev	11.705
PM7_Energy_Gap_ev	8.045
PM7_Global_Hardness_ev	4.0225
PM7_Global_Softness_ev	0.24860161591050342
PM7_Chemical_Potential_ev	-7.6825
PM7_Electronigativity_ev	7.6825
PM7_Back_Donation_Energy_ev	-1.005625
PM7_Electrophilicity_ev	7.33633390304537
OPENEYE_Name	(3~{S})-3-butyl-6-[[2-hydroxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]methoxy]-3~{H}-isobenzofuran-1-one
SMILES	c1cc(c(c(c1)COc2ccc3c(c2)C(=O)OC3CCCC)O)C[NH+]4CCCCC4
Canonical_SMILES	CCCC[C@@H]1OC(=O)c2c1ccc(c2)OCc1cccc(c1O)C[NH+]1CCCCC1
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/p+1/fC25H32NO4/h26H/q+1
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/p+1/t23-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/rC:-2.0714,5.8226,0;-7.6506,5.7383,0;-1.4271,5.0578,0;-3.0569,5.6528,0;-7.0038,4.9682,0;-5.6677,6.077,0;-6.3034,6.849,0;-7.2961,6.6794,0;-1.7718,4.1135,0;-3.4016,4.7085,0;-6.0123,5.1376,0;-2.7608,3.9341,0;-6.1578,7.8455,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-7.7639,7.5712,0;-10.7978,11.2261,0;-1.1275,3.3488,0;-4.3871,4.5388,0;-8.8817,8.9177,0;-10.1591,10.4566,0;-9.5204,9.6872,0;0,2.0104,0;-5.2723,8.3103,0;-7.0607,8.2919,0;-3.1038,2.9948,0;-5.3726,4.369,0;-1.8999,6.2923,0;-8.1434,5.6541,0;-.9347,5.1448,0;-3.3773,6.0366,0;-7.1759,4.4988,0;-5.1748,6.1609,0;.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;-8.18,7.2938,0;-11.1825,10.9067,0;-10.4131,11.5454,0;-11.1171,11.6108,0;-.7451,3.6709,0;-1.5099,3.0266,0;-4.3022,4.046,0;-4.472,5.0315,0;-9.2664,8.5984,0;-8.4969,9.2371,0;-9.7744,10.776,0;-10.5438,10.1373,0;-9.9051,9.3678,0;-9.1356,10.0065,0;-2.7827,2.6114,0;.3221,2.3928,0;
Duplicates	CHEMBL5186428_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186428_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186428_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186428_s0_p7.sdf