CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100149_p0 (162)

Formula C₂₄H₂₉FN₂O₃

MW 412.5

InChIKey AACJHFPFYOSUIH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 30

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 3.79

logP 3.3782

PSA 45.17

MR 120.425

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.55656

PM7_Total_Energy_ev -5061.83479

PM7_Electronic_Energy_ev -41457.59568

PM7_Dipole_Debye 3.30331

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.624

PM7_LUMO_Energy_ev -0.234

PM7_COSMO_Area_square_ang 426.39

PM7_COSMO_Volue_cubic_ang 496.85

PM7_Electron_Affinity_ev 0.234

PM7_Ionization_Energy_ev 8.624

PM7_Energy_Gap_ev 8.39

PM7_Global_Hardness_ev 4.195

PM7_Global_Softness_ev 0.23837902264600716

PM7_Chemical_Potential_ev -4.429

PM7_Electronigativity_ev 4.429

PM7_Back_Donation_Energy_ev -1.04875

PM7_Electrophilicity_ev 2.3380263408820023

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

SMILES c1cc2c(cc1C3(CCC(CC3)N4CCN(CC4)Cc5ccc(cc5)F)O)OCO2

Canonical_SMILES Fc1ccc(cc1)CN1CCN(CC1)[C@@H]1CC[C@@](CC1)(O)c1ccc2c(c1)OCO2

InChI 1/C24H29FN2O3/c25-20-4-1-18(2-5-20)16-26-11-13-27(14-12-26)21-7-9-24(28,10-8-21)19-3-6-22-23(15-19)30-17-29-22/h1-6,15,21,28H,7-14,16-17H2

InChI_3D 1S/C24H29FN2O3/c25-20-4-1-18(2-5-20)16-26-11-13-27(14-12-26)21-7-9-24(28,10-8-21)19-3-6-22-23(15-19)30-17-29-22/h1-6,15,21,28H,7-14,16-17H2/t21-,24+

AuxInfo 1/0/N:2,3,1,5,6,4,13,14,15,16,19,20,17,18,7,24,21,9,8,12,22,10,11,23,30,26,25,29,27,28/E:(1,2)(4,5)(7,8)(9,10)(11,12)(13,14)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1d7;s2d3;s4;s7d10;s5d6;;;s13;s14;;;s17;s18;;s13s14;s8s15s16;s9;s17s18s22;s19s20s24;s10s21;s11s21;s23;s12;s1;s2;s3;s4;s5;s6;s7;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;-.0001,4.0101,0;1.7349,4.0101,0;.461,-7.0461,0;-.0001,5.0153,0;1.7349,5.0153,0;-1.2827,-6.043,0;-.4182,-5.5389,0;.8674,3.5126,0;-.4121,-7.5452,0;-1.2851,-7.043,0;.8674,5.523,0;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;.8674,6.523,0;.8855,-5.7885,0;-.4327,3.7595,0;2.1676,3.7595,0;.8944,-7.2954,0;-.4338,5.264,0;2.1686,5.264,0;-1.7159,-5.7934,0;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 CHEMBL100149_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100149_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100149_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100149_p0.sdf

Formula	C₂₄H₂₉FN₂O₃
MW	412.5
InChIKey	AACJHFPFYOSUIH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	30
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	3.79
logP	3.3782
PSA	45.17
MR	120.425
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.55656
PM7_Total_Energy_ev	-5061.83479
PM7_Electronic_Energy_ev	-41457.59568
PM7_Dipole_Debye	3.30331
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.624
PM7_LUMO_Energy_ev	-0.234
PM7_COSMO_Area_square_ang	426.39
PM7_COSMO_Volue_cubic_ang	496.85
PM7_Electron_Affinity_ev	0.234
PM7_Ionization_Energy_ev	8.624
PM7_Energy_Gap_ev	8.39
PM7_Global_Hardness_ev	4.195
PM7_Global_Softness_ev	0.23837902264600716
PM7_Chemical_Potential_ev	-4.429
PM7_Electronigativity_ev	4.429
PM7_Back_Donation_Energy_ev	-1.04875
PM7_Electrophilicity_ev	2.3380263408820023
OPENEYE_Name	1-(1,3-benzodioxol-5-yl)-4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]cyclohexanol
SMILES	c1cc2c(cc1C3(CCC(CC3)N4CCN(CC4)Cc5ccc(cc5)F)O)OCO2
Canonical_SMILES	Fc1ccc(cc1)CN1CCN(CC1)[C@@H]1CC[C@@](CC1)(O)c1ccc2c(c1)OCO2
InChI	1/C24H29FN2O3/c25-20-4-1-18(2-5-20)16-26-11-13-27(14-12-26)21-7-9-24(28,10-8-21)19-3-6-22-23(15-19)30-17-29-22/h1-6,15,21,28H,7-14,16-17H2
InChI_3D	1S/C24H29FN2O3/c25-20-4-1-18(2-5-20)16-26-11-13-27(14-12-26)21-7-9-24(28,10-8-21)19-3-6-22-23(15-19)30-17-29-22/h1-6,15,21,28H,7-14,16-17H2/t21-,24+
AuxInfo	1/0/N:2,3,1,5,6,4,13,14,15,16,19,20,17,18,7,24,21,9,8,12,22,10,11,23,30,26,25,29,27,28/E:(1,2)(4,5)(7,8)(9,10)(11,12)(13,14)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1d7;s2d3;s4;s7d10;s5d6;;;s13;s14;;;s17;s18;;s13s14;s8s15s16;s9;s17s18s22;s19s20s24;s10s21;s11s21;s23;s12;s1;s2;s3;s4;s5;s6;s7;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;-.0001,4.0101,0;1.7349,4.0101,0;.461,-7.0461,0;-.0001,5.0153,0;1.7349,5.0153,0;-1.2827,-6.043,0;-.4182,-5.5389,0;.8674,3.5126,0;-.4121,-7.5452,0;-1.2851,-7.043,0;.8674,5.523,0;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;.8674,6.523,0;.8855,-5.7885,0;-.4327,3.7595,0;2.1676,3.7595,0;.8944,-7.2954,0;-.4338,5.264,0;2.1686,5.264,0;-1.7159,-5.7934,0;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	CHEMBL100149_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100149_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100149_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100149_p0.sdf