CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194389 (2537001)

Formula C₂₅H₂₅NO₃

MW 387.48

InChIKey XNDGXGMGLPQQBA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.61

logP 5.2173

PSA 49.77

MR 118.395

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.11923

PM7_Total_Energy_ev -4479.81229

PM7_Electronic_Energy_ev -38348.90119

PM7_Dipole_Debye 3.00907

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.164

PM7_LUMO_Energy_ev -0.416

PM7_COSMO_Area_square_ang 403.19

PM7_COSMO_Volue_cubic_ang 492.87

PM7_Electron_Affinity_ev 0.416

PM7_Ionization_Energy_ev 9.164

PM7_Energy_Gap_ev 8.748

PM7_Global_Hardness_ev 4.374

PM7_Global_Softness_ev 0.22862368541380887

PM7_Chemical_Potential_ev -4.79

PM7_Electronigativity_ev 4.79

PM7_Back_Donation_Energy_ev -1.0935

PM7_Electrophilicity_ev 2.622782350251486

OPENEYE_Name (3-hydroxyphenyl)-[4-[(3-phenoxyphenyl)methyl]-1-piperidyl]methanone

SMILES c1ccc(cc1)Oc2cccc(c2)CC3CCN(CC3)C(=O)c4cccc(c4)O

Canonical_SMILES Oc1cccc(c1)C(=O)N1CCC(CC1)Cc1cccc(c1)Oc1ccccc1

InChI 1/C25H25NO3/c27-22-8-5-7-21(18-22)25(28)26-14-12-19(13-15-26)16-20-6-4-11-24(17-20)29-23-9-2-1-3-10-23/h1-11,17-19,27H,12-16H2

InChI_3D 1S/C25H25NO3/c27-22-8-5-7-21(18-22)25(28)26-14-12-19(13-15-26)16-20-6-4-11-24(17-20)29-23-9-2-1-3-10-23/h1-11,17-19,27H,12-16H2

AuxInfo 1/0/N:1,2,3,5,4,7,6,10,8,9,11,20,21,22,23,25,13,12,24,15,14,17,16,18,19,26,28,27,29/E:(2,3)(9,10)(12,13)(14,15)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;s2;d3;s4;s5;;;s6d12;s7d13;d8s9;d10s12;d11s13;s14;;;s20;s21;s20s21;s15s24;s19s22s23;d19;s17;s16s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s28;/rC:-1.9803,-5.4212,0;-1.6415,-4.4803,0;-1.3394,-6.1888,0;2.3809,5.3892,0;3.3963,-2.7009,0;1.517,4.8854,0;2.7509,-1.9371,0;-.6516,-4.3053,0;-.3495,-6.0138,0;3.2521,4.8879,0;3.0529,-3.6457,0;2.3868,3.3841,0;1.4223,-3.0531,0;1.5155,3.8854,0;1.7656,-2.1083,0;-.0006,-5.0711,0;3.2595,3.8828,0;2.0642,-3.8266,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.1236,-1.3417,0;0,2.0104,0;-.866,3.5104,0;4.1263,3.384,0;1.7226,-4.7664,0;-2.4727,-5.5082,0;-1.9636,-4.0979,0;-1.5108,-6.6585,0;2.3794,5.8892,0;3.8885,-2.6132,0;1.0836,5.1348,0;2.9217,-1.4671,0;-.4822,-3.8349,0;-.0291,-6.3976,0;3.684,5.1398,0;3.3756,-4.0276,0;2.3861,2.8841,0;.9297,-3.1387,0;-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;-.321,-.3833,0;.7402,-1.6627,0;1.5069,-1.0206,0;4.5589,3.6346,0;

Duplicates CHEMBL5194389

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194389.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194389.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194389.sdf

Formula	C₂₅H₂₅NO₃
MW	387.48
InChIKey	XNDGXGMGLPQQBA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.61
logP	5.2173
PSA	49.77
MR	118.395
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.11923
PM7_Total_Energy_ev	-4479.81229
PM7_Electronic_Energy_ev	-38348.90119
PM7_Dipole_Debye	3.00907
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.164
PM7_LUMO_Energy_ev	-0.416
PM7_COSMO_Area_square_ang	403.19
PM7_COSMO_Volue_cubic_ang	492.87
PM7_Electron_Affinity_ev	0.416
PM7_Ionization_Energy_ev	9.164
PM7_Energy_Gap_ev	8.748
PM7_Global_Hardness_ev	4.374
PM7_Global_Softness_ev	0.22862368541380887
PM7_Chemical_Potential_ev	-4.79
PM7_Electronigativity_ev	4.79
PM7_Back_Donation_Energy_ev	-1.0935
PM7_Electrophilicity_ev	2.622782350251486
OPENEYE_Name	(3-hydroxyphenyl)-[4-[(3-phenoxyphenyl)methyl]-1-piperidyl]methanone
SMILES	c1ccc(cc1)Oc2cccc(c2)CC3CCN(CC3)C(=O)c4cccc(c4)O
Canonical_SMILES	Oc1cccc(c1)C(=O)N1CCC(CC1)Cc1cccc(c1)Oc1ccccc1
InChI	1/C25H25NO3/c27-22-8-5-7-21(18-22)25(28)26-14-12-19(13-15-26)16-20-6-4-11-24(17-20)29-23-9-2-1-3-10-23/h1-11,17-19,27H,12-16H2
InChI_3D	1S/C25H25NO3/c27-22-8-5-7-21(18-22)25(28)26-14-12-19(13-15-26)16-20-6-4-11-24(17-20)29-23-9-2-1-3-10-23/h1-11,17-19,27H,12-16H2
AuxInfo	1/0/N:1,2,3,5,4,7,6,10,8,9,11,20,21,22,23,25,13,12,24,15,14,17,16,18,19,26,28,27,29/E:(2,3)(9,10)(12,13)(14,15)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;s2;d3;s4;s5;;;s6d12;s7d13;d8s9;d10s12;d11s13;s14;;;s20;s21;s20s21;s15s24;s19s22s23;d19;s17;s16s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s28;/rC:-1.9803,-5.4212,0;-1.6415,-4.4803,0;-1.3394,-6.1888,0;2.3809,5.3892,0;3.3963,-2.7009,0;1.517,4.8854,0;2.7509,-1.9371,0;-.6516,-4.3053,0;-.3495,-6.0138,0;3.2521,4.8879,0;3.0529,-3.6457,0;2.3868,3.3841,0;1.4223,-3.0531,0;1.5155,3.8854,0;1.7656,-2.1083,0;-.0006,-5.0711,0;3.2595,3.8828,0;2.0642,-3.8266,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.1236,-1.3417,0;0,2.0104,0;-.866,3.5104,0;4.1263,3.384,0;1.7226,-4.7664,0;-2.4727,-5.5082,0;-1.9636,-4.0979,0;-1.5108,-6.6585,0;2.3794,5.8892,0;3.8885,-2.6132,0;1.0836,5.1348,0;2.9217,-1.4671,0;-.4822,-3.8349,0;-.0291,-6.3976,0;3.684,5.1398,0;3.3756,-4.0276,0;2.3861,2.8841,0;.9297,-3.1387,0;-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;-.321,-.3833,0;.7402,-1.6627,0;1.5069,-1.0206,0;4.5589,3.6346,0;
Duplicates	CHEMBL5194389
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194389.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194389.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194389.sdf