CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190682_p0 (2532927)

Formula C₂₅H₃₄N₂O₄

MW 426.55

InChIKey SIBWABSTAXVCQF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.58

logP 3.9299

PSA 43.4

MR 129.83

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.31041

PM7_Total_Energy_ev -5081.64029

PM7_Electronic_Energy_ev -44514.24071

PM7_Dipole_Debye 2.46707

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.7

PM7_LUMO_Energy_ev -0.029

PM7_COSMO_Area_square_ang 464.13

PM7_COSMO_Volue_cubic_ang 535.56

PM7_Electron_Affinity_ev 0.029

PM7_Ionization_Energy_ev 7.7

PM7_Energy_Gap_ev 7.671

PM7_Global_Hardness_ev 3.8355

PM7_Global_Softness_ev 0.2607222004953722

PM7_Chemical_Potential_ev -3.8645

PM7_Electronigativity_ev 3.8645

PM7_Back_Donation_Energy_ev -0.958875

PM7_Electrophilicity_ev 1.9468596336853083

OPENEYE_Name 1-[2-[(1~{S},3~{S})-6,7-dimethoxy-3-methyl-isochroman-1-yl]ethyl]-4-(4-methoxyphenyl)piperazine

SMILES c1cc(ccc1N2CCN(CC2)CCC3c4cc(c(cc4CC(O3)C)OC)OC)OC

Canonical_SMILES COc1ccc(cc1)N1CCN(CC1)CC[C@@H]1O[C@@H](C)Cc2c1cc(OC)c(c2)OC

InChI 1/C25H34N2O4/c1-18-15-19-16-24(29-3)25(30-4)17-22(19)23(31-18)9-10-26-11-13-27(14-12-26)20-5-7-21(28-2)8-6-20/h5-8,16-18,23H,9-15H2,1-4H3

InChI_3D 1S/C25H34N2O4/c1-18-15-19-16-24(29-3)25(30-4)17-22(19)23(31-18)9-10-26-11-13-27(14-12-26)20-5-7-21(28-2)8-6-20/h5-8,16-18,23H,9-15H2,1-4H3/t18-,23-/m0/s1

AuxInfo 1/0/N:20,21,22,23,1,2,3,4,24,25,16,17,14,15,13,5,6,19,7,9,10,8,18,11,12,27,26,29,30,31,28/E:(5,6)(7,8)(11,12)(13,14)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;d6s7;s1d2;s3d4;s5;s6d11;s7;;;s14;s15;s8;s13;s19;;;;s18;s24;s9s14s15;s16s17s25;s18s19;s10s21;s11s22;s12s23;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;/rC:-.0001,-1.9951,0;1.7349,-1.9951,0;-.0001,-3.0003,0;1.7349,-3.0003,0;.9042,7.168,0;2.1989,5.6284,0;.5595,6.2293,0;1.2064,5.4578,0;.8674,-1.4976,0;.8674,-3.508,0;1.8889,7.3457,0;2.5362,6.576,0;-.4269,6.0558,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,4.5126,0;-.7739,5.1112,0;-1.4176,4.346,0;.0014,-5.008,0;1.5839,9.0507,0;3.8585,7.6947,0;.8674,3.5126,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;-.1268,4.3397,0;.8674,-4.508,0;2.2286,8.2862,0;3.5203,6.7536,0;-.4328,-1.7445,0;2.1675,-1.7445,0;-.4338,-3.249,0;2.1686,-3.249,0;.5826,7.5509,0;2.5208,5.2459,0;-.9191,6.1437,0;-.4262,6.5558,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.36,4.4269,0;-1.2064,5.3622,0;-1.0349,4.0241,0;-1.8002,4.6678,0;-1.7394,3.9633,0;-.2486,-4.575,0;.2514,-5.441,0;-.4316,-5.258,0;1.2017,8.7283,0;1.9661,9.373,0;1.2616,9.4329,0;3.388,7.8638,0;4.329,7.5255,0;4.0276,8.1652,0;.3674,3.5126,0;1.3674,3.5126,0;1.3674,2.5126,0;.3674,2.5126,0;

Duplicates CHEMBL5190682_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190682_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190682_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190682_p0.sdf

Formula	C₂₅H₃₄N₂O₄
MW	426.55
InChIKey	SIBWABSTAXVCQF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.58
logP	3.9299
PSA	43.4
MR	129.83
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.31041
PM7_Total_Energy_ev	-5081.64029
PM7_Electronic_Energy_ev	-44514.24071
PM7_Dipole_Debye	2.46707
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.7
PM7_LUMO_Energy_ev	-0.029
PM7_COSMO_Area_square_ang	464.13
PM7_COSMO_Volue_cubic_ang	535.56
PM7_Electron_Affinity_ev	0.029
PM7_Ionization_Energy_ev	7.7
PM7_Energy_Gap_ev	7.671
PM7_Global_Hardness_ev	3.8355
PM7_Global_Softness_ev	0.2607222004953722
PM7_Chemical_Potential_ev	-3.8645
PM7_Electronigativity_ev	3.8645
PM7_Back_Donation_Energy_ev	-0.958875
PM7_Electrophilicity_ev	1.9468596336853083
OPENEYE_Name	1-[2-[(1~{S},3~{S})-6,7-dimethoxy-3-methyl-isochroman-1-yl]ethyl]-4-(4-methoxyphenyl)piperazine
SMILES	c1cc(ccc1N2CCN(CC2)CCC3c4cc(c(cc4CC(O3)C)OC)OC)OC
Canonical_SMILES	COc1ccc(cc1)N1CCN(CC1)CC[C@@H]1O[C@@H](C)Cc2c1cc(OC)c(c2)OC
InChI	1/C25H34N2O4/c1-18-15-19-16-24(29-3)25(30-4)17-22(19)23(31-18)9-10-26-11-13-27(14-12-26)20-5-7-21(28-2)8-6-20/h5-8,16-18,23H,9-15H2,1-4H3
InChI_3D	1S/C25H34N2O4/c1-18-15-19-16-24(29-3)25(30-4)17-22(19)23(31-18)9-10-26-11-13-27(14-12-26)20-5-7-21(28-2)8-6-20/h5-8,16-18,23H,9-15H2,1-4H3/t18-,23-/m0/s1
AuxInfo	1/0/N:20,21,22,23,1,2,3,4,24,25,16,17,14,15,13,5,6,19,7,9,10,8,18,11,12,27,26,29,30,31,28/E:(5,6)(7,8)(11,12)(13,14)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;d6s7;s1d2;s3d4;s5;s6d11;s7;;;s14;s15;s8;s13;s19;;;;s18;s24;s9s14s15;s16s17s25;s18s19;s10s21;s11s22;s12s23;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;/rC:-.0001,-1.9951,0;1.7349,-1.9951,0;-.0001,-3.0003,0;1.7349,-3.0003,0;.9042,7.168,0;2.1989,5.6284,0;.5595,6.2293,0;1.2064,5.4578,0;.8674,-1.4976,0;.8674,-3.508,0;1.8889,7.3457,0;2.5362,6.576,0;-.4269,6.0558,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,4.5126,0;-.7739,5.1112,0;-1.4176,4.346,0;.0014,-5.008,0;1.5839,9.0507,0;3.8585,7.6947,0;.8674,3.5126,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;-.1268,4.3397,0;.8674,-4.508,0;2.2286,8.2862,0;3.5203,6.7536,0;-.4328,-1.7445,0;2.1675,-1.7445,0;-.4338,-3.249,0;2.1686,-3.249,0;.5826,7.5509,0;2.5208,5.2459,0;-.9191,6.1437,0;-.4262,6.5558,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.36,4.4269,0;-1.2064,5.3622,0;-1.0349,4.0241,0;-1.8002,4.6678,0;-1.7394,3.9633,0;-.2486,-4.575,0;.2514,-5.441,0;-.4316,-5.258,0;1.2017,8.7283,0;1.9661,9.373,0;1.2616,9.4329,0;3.388,7.8638,0;4.329,7.5255,0;4.0276,8.1652,0;.3674,3.5126,0;1.3674,3.5126,0;1.3674,2.5126,0;.3674,2.5126,0;
Duplicates	CHEMBL5190682_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190682_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190682_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190682_p0.sdf