CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100928_p7 (978)

Formula C₂₄H₂₉F₂N₂O₃

MW 431.5

InChIKey KSXCBOYTIWZAAG-HDOARGLZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 31

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 3.92

logP 3.7315

PSA 46.37

MR 121.346

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.76845

PM7_Total_Energy_ev -5521.10917

PM7_Electronic_Energy_ev -44517.30673

PM7_Dipole_Debye 14.12008

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.525

PM7_LUMO_Energy_ev -4.244

PM7_COSMO_Area_square_ang 434.4

PM7_COSMO_Volue_cubic_ang 511.64

PM7_Electron_Affinity_ev 4.244

PM7_Ionization_Energy_ev 10.525

PM7_Energy_Gap_ev 6.281

PM7_Global_Hardness_ev 3.1405

PM7_Global_Softness_ev 0.31842063365706097

PM7_Chemical_Potential_ev -7.3845

PM7_Electronigativity_ev 7.3845

PM7_Back_Donation_Energy_ev -0.785125

PM7_Electrophilicity_ev 8.681872353128483

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

SMILES c1cc2c(cc1C3(CCC(CC3)N4CC[NH+](CC4)Cc5ccc(c(c5)F)F)O)OCO2

Canonical_SMILES Fc1cc(ccc1F)C[N@@H+]1CCN(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/p+1/fC24H29F2N2O3/h27H/q+1

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/p+1/t19-,24+

AuxInfo 1/1/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)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/rC:.4536,-6.0405,0;-1.8891,3.4417,0;.461,-7.0461,0;-2.5367,4.2037,0;-1.2827,-6.043,0;-.5637,4.5615,0;-.4182,-5.5389,0;-.9043,3.6158,0;-.4121,-7.5452,0;-1.2851,-7.043,0;-2.1961,5.1494,0;-1.2079,5.3332,0;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;-2.8437,5.9114,0;-.869,6.274,0;.8855,-5.7885,0;-2.0585,2.9713,0;.8944,-7.2954,0;-3.0287,4.1145,0;-1.7159,-5.7934,0;-.0713,4.6486,0;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 CHEMBL100928_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100928_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100928_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100928_p7.sdf

Formula	C₂₄H₂₉F₂N₂O₃
MW	431.5
InChIKey	KSXCBOYTIWZAAG-HDOARGLZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	31
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	3.92
logP	3.7315
PSA	46.37
MR	121.346
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.76845
PM7_Total_Energy_ev	-5521.10917
PM7_Electronic_Energy_ev	-44517.30673
PM7_Dipole_Debye	14.12008
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.525
PM7_LUMO_Energy_ev	-4.244
PM7_COSMO_Area_square_ang	434.4
PM7_COSMO_Volue_cubic_ang	511.64
PM7_Electron_Affinity_ev	4.244
PM7_Ionization_Energy_ev	10.525
PM7_Energy_Gap_ev	6.281
PM7_Global_Hardness_ev	3.1405
PM7_Global_Softness_ev	0.31842063365706097
PM7_Chemical_Potential_ev	-7.3845
PM7_Electronigativity_ev	7.3845
PM7_Back_Donation_Energy_ev	-0.785125
PM7_Electrophilicity_ev	8.681872353128483
OPENEYE_Name	1-(1,3-benzodioxol-5-yl)-4-[4-[(3,4-difluorophenyl)methyl]piperazin-4-ium-1-yl]cyclohexanol
SMILES	c1cc2c(cc1C3(CCC(CC3)N4CC[NH+](CC4)Cc5ccc(c(c5)F)F)O)OCO2
Canonical_SMILES	Fc1cc(ccc1F)C[N@@H+]1CCN(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/p+1/fC24H29F2N2O3/h27H/q+1
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/p+1/t19-,24+
AuxInfo	1/1/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)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/rC:.4536,-6.0405,0;-1.8891,3.4417,0;.461,-7.0461,0;-2.5367,4.2037,0;-1.2827,-6.043,0;-.5637,4.5615,0;-.4182,-5.5389,0;-.9043,3.6158,0;-.4121,-7.5452,0;-1.2851,-7.043,0;-2.1961,5.1494,0;-1.2079,5.3332,0;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;-2.8437,5.9114,0;-.869,6.274,0;.8855,-5.7885,0;-2.0585,2.9713,0;.8944,-7.2954,0;-3.0287,4.1145,0;-1.7159,-5.7934,0;-.0713,4.6486,0;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	CHEMBL100928_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100928_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100928_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100928_p7.sdf