CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100149_p7 (163)

Formula C₂₄H₃₀FN₂O₃

MW 413.51

InChIKey AACJHFPFYOSUIH-AEQXRHERNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.79

logP 3.5924

PSA 46.37

MR 121.388

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.69636

PM7_Total_Energy_ev -5069.15661

PM7_Electronic_Energy_ev -41943.86526

PM7_Dipole_Debye 16.0509

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.51

PM7_LUMO_Energy_ev -4.007

PM7_COSMO_Area_square_ang 426.91

PM7_COSMO_Volue_cubic_ang 502.64

PM7_Electron_Affinity_ev 4.007

PM7_Ionization_Energy_ev 10.51

PM7_Energy_Gap_ev 6.503

PM7_Global_Hardness_ev 3.2515

PM7_Global_Softness_ev 0.30755036137167463

PM7_Chemical_Potential_ev -7.2585

PM7_Electronigativity_ev 7.2585

PM7_Back_Donation_Energy_ev -0.812875

PM7_Electrophilicity_ev 8.101771836075658

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

SMILES c1cc2c(cc1C3(CCC(CC3)N4CC[NH+](CC4)Cc5ccc(cc5)F)O)OCO2

Canonical_SMILES Fc1ccc(cc1)C[N@@H+]1CCN(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/p+1/fC24H30FN2O3/h26H/q+1

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/p+1/t21-,24+

AuxInfo 1/1/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)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/rC:.4536,-6.0405,0;-1.8883,3.4374,0;-.5614,4.5552,0;.461,-7.0461,0;-2.5359,4.2062,0;-1.209,5.324,0;-1.2827,-6.043,0;-.4182,-5.5389,0;-.9043,3.6158,0;-.4121,-7.5452,0;-1.2851,-7.043,0;-2.1995,5.1534,0;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;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;-.6202,-8.5305,0;-2.0325,-7.718,0;-2.1471,-4.0911,0;-2.8438,5.9182,0;.8855,-5.7885,0;-2.0577,2.967,0;-.069,4.6423,0;.8944,-7.2954,0;-3.0279,4.117,0;-1.0375,5.7937,0;-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;.1223,3.1731,0;-.6425,2.5289,0;-2.4681,-3.7077,0;1.1895,1.895,0;

Duplicates CHEMBL100149_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100149_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100149_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100149_p7.sdf

Formula	C₂₄H₃₀FN₂O₃
MW	413.51
InChIKey	AACJHFPFYOSUIH-AEQXRHERNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.79
logP	3.5924
PSA	46.37
MR	121.388
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.69636
PM7_Total_Energy_ev	-5069.15661
PM7_Electronic_Energy_ev	-41943.86526
PM7_Dipole_Debye	16.0509
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.51
PM7_LUMO_Energy_ev	-4.007
PM7_COSMO_Area_square_ang	426.91
PM7_COSMO_Volue_cubic_ang	502.64
PM7_Electron_Affinity_ev	4.007
PM7_Ionization_Energy_ev	10.51
PM7_Energy_Gap_ev	6.503
PM7_Global_Hardness_ev	3.2515
PM7_Global_Softness_ev	0.30755036137167463
PM7_Chemical_Potential_ev	-7.2585
PM7_Electronigativity_ev	7.2585
PM7_Back_Donation_Energy_ev	-0.812875
PM7_Electrophilicity_ev	8.101771836075658
OPENEYE_Name	1-(1,3-benzodioxol-5-yl)-4-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]cyclohexanol
SMILES	c1cc2c(cc1C3(CCC(CC3)N4CC[NH+](CC4)Cc5ccc(cc5)F)O)OCO2
Canonical_SMILES	Fc1ccc(cc1)C[N@@H+]1CCN(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/p+1/fC24H30FN2O3/h26H/q+1
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/p+1/t21-,24+
AuxInfo	1/1/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)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/rC:.4536,-6.0405,0;-1.8883,3.4374,0;-.5614,4.5552,0;.461,-7.0461,0;-2.5359,4.2062,0;-1.209,5.324,0;-1.2827,-6.043,0;-.4182,-5.5389,0;-.9043,3.6158,0;-.4121,-7.5452,0;-1.2851,-7.043,0;-2.1995,5.1534,0;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;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;-.6202,-8.5305,0;-2.0325,-7.718,0;-2.1471,-4.0911,0;-2.8438,5.9182,0;.8855,-5.7885,0;-2.0577,2.967,0;-.069,4.6423,0;.8944,-7.2954,0;-3.0279,4.117,0;-1.0375,5.7937,0;-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;.1223,3.1731,0;-.6425,2.5289,0;-2.4681,-3.7077,0;1.1895,1.895,0;
Duplicates	CHEMBL100149_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100149_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100149_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100149_p7.sdf