CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101933_p0 (2085)

Formula C₂₄H₂₈F₂N₂O₃

MW 430.5

InChIKey IKWOVHHKALJFJY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.92

logP 3.5173

PSA 45.17

MR 120.383

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.02347

PM7_Total_Energy_ev -5514.02727

PM7_Electronic_Energy_ev -44045.21103

PM7_Dipole_Debye 3.49587

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.695

PM7_LUMO_Energy_ev -0.403

PM7_COSMO_Area_square_ang 433.66

PM7_COSMO_Volue_cubic_ang 506.61

PM7_Electron_Affinity_ev 0.403

PM7_Ionization_Energy_ev 8.695

PM7_Energy_Gap_ev 8.292

PM7_Global_Hardness_ev 4.146

PM7_Global_Softness_ev 0.241196333815726

PM7_Chemical_Potential_ev -4.549

PM7_Electronigativity_ev 4.549

PM7_Back_Donation_Energy_ev -1.0365

PM7_Electrophilicity_ev 2.4955862276893392

OPENEYE_Name 1-(1,3-benzodioxol-5-yl)-4-[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]cyclohexanol

SMILES c1cc2c(cc1C3(CCC(CC3)N4CCN(CC4)Cc5cc(cc(c5)F)F)O)OCO2

Canonical_SMILES Fc1cc(CN2CCN(CC2)[C@@H]2CC[C@@](CC2)(O)c2ccc3c(c2)OCO3)cc(c1)F

InChI 1/C24H28F2N2O3/c25-19-11-17(12-20(26)14-19)15-27-7-9-28(10-8-27)21-3-5-24(29,6-4-21)18-1-2-22-23(13-18)31-16-30-22/h1-2,11-14,21,29H,3-10,15-16H2

InChI_3D 1S/C24H28F2N2O3/c25-19-11-17(12-20(26)14-19)15-27-7-9-28(10-8-27)21-3-5-24(29,6-4-21)18-1-2-22-23(13-18)31-16-30-22/h1-2,11-14,21,29H,3-10,15-16H2/t21-,24+

AuxInfo 1/0/N:1,2,13,14,15,16,19,20,17,18,4,5,3,6,24,21,8,7,11,12,22,9,10,23,30,31,26,25,29,27,28/E:(3,4)(5,6)(7,8)(9,10)(11,12)(19,20)(25,26)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d4s5;s2;s3d9;s4d6;d5s6;;;s13;s14;;;s17;s18;;s13s14;s7s15s16;s8;s17s18s22;s19s20s24;s9s21;s10s21;s23;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s24;s29;/rC:.4536,-6.0405,0;.461,-7.0461,0;-1.2827,-6.043,0;1.7327,4.0139,0;-.0024,4.0165,0;.8673,5.5178,0;-.4182,-5.5389,0;.8674,3.5126,0;-.4121,-7.5452,0;-1.2851,-7.043,0;1.7371,5.0139,0;-.0069,5.0216,0;1.2131,-3.186,0;-.1171,-2.072,0;.5677,-3.9566,0;-.7625,-2.8427,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.6215,-8.6374,0;.8674,-2.2476,0;-.4234,-3.7889,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;-.6202,-8.5305,0;-2.0325,-7.718,0;-2.1471,-4.0911,0;2.6046,5.5114,0;-.8722,5.5229,0;.8855,-5.7885,0;.8944,-7.2954,0;-1.7159,-5.7934,0;2.1654,3.7632,0;-.435,3.7658,0;.8695,6.0178,0;1.6453,-2.9347,0;1.5352,-3.5684,0;-.5501,-1.822,0;.0544,-1.6024,0;1.0014,-4.2054,0;.399,-4.4273,0;-1.1962,-3.0914,0;-1.0835,-2.4594,0;-.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;-1.5167,-9.1263,0;-2.0968,-8.7927,0;1.3596,-2.1598,0;1.3674,2.5126,0;.3674,2.5126,0;-2.4681,-3.7077,0;

Duplicates CHEMBL101933_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101933_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101933_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101933_p0.sdf

Formula	C₂₄H₂₈F₂N₂O₃
MW	430.5
InChIKey	IKWOVHHKALJFJY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.92
logP	3.5173
PSA	45.17
MR	120.383
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.02347
PM7_Total_Energy_ev	-5514.02727
PM7_Electronic_Energy_ev	-44045.21103
PM7_Dipole_Debye	3.49587
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.695
PM7_LUMO_Energy_ev	-0.403
PM7_COSMO_Area_square_ang	433.66
PM7_COSMO_Volue_cubic_ang	506.61
PM7_Electron_Affinity_ev	0.403
PM7_Ionization_Energy_ev	8.695
PM7_Energy_Gap_ev	8.292
PM7_Global_Hardness_ev	4.146
PM7_Global_Softness_ev	0.241196333815726
PM7_Chemical_Potential_ev	-4.549
PM7_Electronigativity_ev	4.549
PM7_Back_Donation_Energy_ev	-1.0365
PM7_Electrophilicity_ev	2.4955862276893392
OPENEYE_Name	1-(1,3-benzodioxol-5-yl)-4-[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]cyclohexanol
SMILES	c1cc2c(cc1C3(CCC(CC3)N4CCN(CC4)Cc5cc(cc(c5)F)F)O)OCO2
Canonical_SMILES	Fc1cc(CN2CCN(CC2)[C@@H]2CC[C@@](CC2)(O)c2ccc3c(c2)OCO3)cc(c1)F
InChI	1/C24H28F2N2O3/c25-19-11-17(12-20(26)14-19)15-27-7-9-28(10-8-27)21-3-5-24(29,6-4-21)18-1-2-22-23(13-18)31-16-30-22/h1-2,11-14,21,29H,3-10,15-16H2
InChI_3D	1S/C24H28F2N2O3/c25-19-11-17(12-20(26)14-19)15-27-7-9-28(10-8-27)21-3-5-24(29,6-4-21)18-1-2-22-23(13-18)31-16-30-22/h1-2,11-14,21,29H,3-10,15-16H2/t21-,24+
AuxInfo	1/0/N:1,2,13,14,15,16,19,20,17,18,4,5,3,6,24,21,8,7,11,12,22,9,10,23,30,31,26,25,29,27,28/E:(3,4)(5,6)(7,8)(9,10)(11,12)(19,20)(25,26)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d4s5;s2;s3d9;s4d6;d5s6;;;s13;s14;;;s17;s18;;s13s14;s7s15s16;s8;s17s18s22;s19s20s24;s9s21;s10s21;s23;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s24;s29;/rC:.4536,-6.0405,0;.461,-7.0461,0;-1.2827,-6.043,0;1.7327,4.0139,0;-.0024,4.0165,0;.8673,5.5178,0;-.4182,-5.5389,0;.8674,3.5126,0;-.4121,-7.5452,0;-1.2851,-7.043,0;1.7371,5.0139,0;-.0069,5.0216,0;1.2131,-3.186,0;-.1171,-2.072,0;.5677,-3.9566,0;-.7625,-2.8427,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.6215,-8.6374,0;.8674,-2.2476,0;-.4234,-3.7889,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;-.6202,-8.5305,0;-2.0325,-7.718,0;-2.1471,-4.0911,0;2.6046,5.5114,0;-.8722,5.5229,0;.8855,-5.7885,0;.8944,-7.2954,0;-1.7159,-5.7934,0;2.1654,3.7632,0;-.435,3.7658,0;.8695,6.0178,0;1.6453,-2.9347,0;1.5352,-3.5684,0;-.5501,-1.822,0;.0544,-1.6024,0;1.0014,-4.2054,0;.399,-4.4273,0;-1.1962,-3.0914,0;-1.0835,-2.4594,0;-.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;-1.5167,-9.1263,0;-2.0968,-8.7927,0;1.3596,-2.1598,0;1.3674,2.5126,0;.3674,2.5126,0;-2.4681,-3.7077,0;
Duplicates	CHEMBL101933_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101933_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101933_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101933_p0.sdf