CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100928_p0 (977)

Formula C₂₄H₂₈F₂N₂O₃

MW 430.5

InChIKey KSXCBOYTIWZAAG-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 -140.36336

PM7_Total_Energy_ev -5513.91197

PM7_Electronic_Energy_ev -44047.41652

PM7_Dipole_Debye 3.68935

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.691

PM7_LUMO_Energy_ev -0.352

PM7_COSMO_Area_square_ang 433.29

PM7_COSMO_Volue_cubic_ang 506.36

PM7_Electron_Affinity_ev 0.352

PM7_Ionization_Energy_ev 8.691

PM7_Energy_Gap_ev 8.339

PM7_Global_Hardness_ev 4.1695

PM7_Global_Softness_ev 0.2398369109005876

PM7_Chemical_Potential_ev -4.5215

PM7_Electronigativity_ev 4.5215

PM7_Back_Donation_Energy_ev -1.042375

PM7_Electrophilicity_ev 2.451608376304113

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

SMILES c1cc2c(cc1C3(CCC(CC3)N4CCN(CC4)Cc5ccc(c(c5)F)F)O)OCO2

Canonical_SMILES Fc1cc(ccc1F)CN1CCN(CC1)[C@@H]1CC[C@@](CC1)(O)c1ccc2c(c1)OCO2

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

InChI_3D 1S/C24H28F2N2O3/c25-20-3-1-17(13-21(20)26)15-27-9-11-28(12-10-27)19-5-7-24(29,8-6-19)18-2-4-22-23(14-18)31-16-30-22/h1-4,13-14,19,29H,5-12,15-16H2/t19-,24+

AuxInfo 1/0/N:2,1,4,3,13,14,15,16,19,20,17,18,6,5,24,21,8,7,22,11,12,9,10,23,30,31,26,25,29,27,28/E:(5,6)(7,8)(9,10)(11,12)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s5d9;s4;s6d11;;;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;.0021,4.0139,0;.461,-7.0461,0;-.0023,5.0139,0;-1.2827,-6.043,0;1.7372,4.0165,0;-.4182,-5.5389,0;.8674,3.5126,0;-.4121,-7.5452,0;-1.2851,-7.043,0;.8675,5.5178,0;1.7417,5.0216,0;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;.8631,6.5177,0;2.607,5.5229,0;.8855,-5.7885,0;-.4306,3.7632,0;.8944,-7.2954,0;-.436,5.2626,0;-1.7159,-5.7934,0;2.1698,3.7658,0;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 CHEMBL100928_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100928_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100928_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100928_p0.sdf

Formula	C₂₄H₂₈F₂N₂O₃
MW	430.5
InChIKey	KSXCBOYTIWZAAG-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	-140.36336
PM7_Total_Energy_ev	-5513.91197
PM7_Electronic_Energy_ev	-44047.41652
PM7_Dipole_Debye	3.68935
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.691
PM7_LUMO_Energy_ev	-0.352
PM7_COSMO_Area_square_ang	433.29
PM7_COSMO_Volue_cubic_ang	506.36
PM7_Electron_Affinity_ev	0.352
PM7_Ionization_Energy_ev	8.691
PM7_Energy_Gap_ev	8.339
PM7_Global_Hardness_ev	4.1695
PM7_Global_Softness_ev	0.2398369109005876
PM7_Chemical_Potential_ev	-4.5215
PM7_Electronigativity_ev	4.5215
PM7_Back_Donation_Energy_ev	-1.042375
PM7_Electrophilicity_ev	2.451608376304113
OPENEYE_Name	1-(1,3-benzodioxol-5-yl)-4-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]cyclohexanol
SMILES	c1cc2c(cc1C3(CCC(CC3)N4CCN(CC4)Cc5ccc(c(c5)F)F)O)OCO2
Canonical_SMILES	Fc1cc(ccc1F)CN1CCN(CC1)[C@@H]1CC[C@@](CC1)(O)c1ccc2c(c1)OCO2
InChI	1/C24H28F2N2O3/c25-20-3-1-17(13-21(20)26)15-27-9-11-28(12-10-27)19-5-7-24(29,8-6-19)18-2-4-22-23(14-18)31-16-30-22/h1-4,13-14,19,29H,5-12,15-16H2
InChI_3D	1S/C24H28F2N2O3/c25-20-3-1-17(13-21(20)26)15-27-9-11-28(12-10-27)19-5-7-24(29,8-6-19)18-2-4-22-23(14-18)31-16-30-22/h1-4,13-14,19,29H,5-12,15-16H2/t19-,24+
AuxInfo	1/0/N:2,1,4,3,13,14,15,16,19,20,17,18,6,5,24,21,8,7,22,11,12,9,10,23,30,31,26,25,29,27,28/E:(5,6)(7,8)(9,10)(11,12)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s5d9;s4;s6d11;;;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;.0021,4.0139,0;.461,-7.0461,0;-.0023,5.0139,0;-1.2827,-6.043,0;1.7372,4.0165,0;-.4182,-5.5389,0;.8674,3.5126,0;-.4121,-7.5452,0;-1.2851,-7.043,0;.8675,5.5178,0;1.7417,5.0216,0;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;.8631,6.5177,0;2.607,5.5229,0;.8855,-5.7885,0;-.4306,3.7632,0;.8944,-7.2954,0;-.436,5.2626,0;-1.7159,-5.7934,0;2.1698,3.7658,0;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	CHEMBL100928_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100928_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100928_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100928_p0.sdf