CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111509_s0_p0 (12541)

Formula C₂₄H₂₇FN₂O₂

MW 394.49

InChIKey DLVXCUGDQCNSLY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.89

logP 3.6522

PSA 40.62

MR 119.126

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.89417

PM7_Total_Energy_ev -4740.17997

PM7_Electronic_Energy_ev -38511.38251

PM7_Dipole_Debye 3.87023

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.894

PM7_LUMO_Energy_ev -0.74

PM7_COSMO_Area_square_ang 417.55

PM7_COSMO_Volue_cubic_ang 490.54

PM7_Electron_Affinity_ev 0.74

PM7_Ionization_Energy_ev 8.894

PM7_Energy_Gap_ev 8.154

PM7_Global_Hardness_ev 4.077

PM7_Global_Softness_ev 0.2452783909737552

PM7_Chemical_Potential_ev -4.817

PM7_Electronigativity_ev 4.817

PM7_Back_Donation_Energy_ev -1.01925

PM7_Electrophilicity_ev 2.8456572234486144

OPENEYE_Name (3~{S})-3-[[4-[4-(4-fluorophenyl)-4-oxo-butyl]piperazin-1-yl]methyl]indan-1-one

SMILES c1ccc2c(c1)C(=O)CC2CN3CCN(CC3)CCCC(=O)c4ccc(cc4)F

Canonical_SMILES Fc1ccc(cc1)C(=O)CCCN1CCN(CC1)C[C@H]1CC(=O)c2c1cccc2

InChI 1/C24H27FN2O2/c25-20-9-7-18(8-10-20)23(28)6-3-11-26-12-14-27(15-13-26)17-19-16-24(29)22-5-2-1-4-21(19)22/h1-2,4-5,7-10,19H,3,6,11-17H2

InChI_3D 1S/C24H27FN2O2/c25-20-9-7-18(8-10-20)23(28)6-3-11-26-12-14-27(15-13-26)17-19-16-24(29)22-5-2-1-4-21(19)22/h1-2,4-5,7-10,19H,3,6,11-17H2/t19-/m1/s1

AuxInfo 1/0/N:2,1,23,6,3,21,4,5,7,8,24,18,19,16,17,15,22,10,20,12,11,9,14,13,29,26,25,28,27/E:(7,8)(9,10)(12,13)(14,15)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;s9;s10;s13;;;s16;s17;s11s15;s14;s20;s21;s23;s16s17s22;s18s19s24;d13;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:-2.1291,-3.3552,0;-1.7201,-2.4363,0;-1.5386,-4.163,0;1.7305,7.0126,0;2.598,5.5101,0;-.7205,-2.3252,0;2.6011,7.5152,0;3.4686,6.0127,0;-.5436,-4.0623,0;1.7334,6.0126,0;-.1341,-3.1422,0;3.4745,7.0178,0;.2048,-4.7362,0;.8674,5.5126,0;1.077,-4.2325,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-3.2476,0;.8674,4.5126,0;.8674,-1.4976,0;.8674,3.5126,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;.1003,-5.7307,0;.0014,6.0126,0;4.3405,7.5178,0;-2.6263,-3.4082,0;-2.0152,-2.0326,0;-1.7422,-4.6197,0;1.2971,7.262,0;2.5973,5.0101,0;-.5172,-1.8685,0;2.5996,8.0152,0;3.9008,5.7614,0;1.5525,-4.078,0;1.2804,-4.6893,0;-.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;1.3647,-3.1953,0;1.3674,4.5126,0;.3674,4.5126,0;.3674,-1.4976,0;1.3674,-1.4976,0;1.3674,3.5126,0;.3674,3.5126,0;1.3674,2.5126,0;.3674,2.5126,0;

Duplicates CHEMBL111509_s0_p0;CHEMBL544089_m2_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111509_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111509_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111509_s0_p0.sdf

Formula	C₂₄H₂₇FN₂O₂
MW	394.49
InChIKey	DLVXCUGDQCNSLY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.89
logP	3.6522
PSA	40.62
MR	119.126
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.89417
PM7_Total_Energy_ev	-4740.17997
PM7_Electronic_Energy_ev	-38511.38251
PM7_Dipole_Debye	3.87023
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.894
PM7_LUMO_Energy_ev	-0.74
PM7_COSMO_Area_square_ang	417.55
PM7_COSMO_Volue_cubic_ang	490.54
PM7_Electron_Affinity_ev	0.74
PM7_Ionization_Energy_ev	8.894
PM7_Energy_Gap_ev	8.154
PM7_Global_Hardness_ev	4.077
PM7_Global_Softness_ev	0.2452783909737552
PM7_Chemical_Potential_ev	-4.817
PM7_Electronigativity_ev	4.817
PM7_Back_Donation_Energy_ev	-1.01925
PM7_Electrophilicity_ev	2.8456572234486144
OPENEYE_Name	(3~{S})-3-[[4-[4-(4-fluorophenyl)-4-oxo-butyl]piperazin-1-yl]methyl]indan-1-one
SMILES	c1ccc2c(c1)C(=O)CC2CN3CCN(CC3)CCCC(=O)c4ccc(cc4)F
Canonical_SMILES	Fc1ccc(cc1)C(=O)CCCN1CCN(CC1)C[C@H]1CC(=O)c2c1cccc2
InChI	1/C24H27FN2O2/c25-20-9-7-18(8-10-20)23(28)6-3-11-26-12-14-27(15-13-26)17-19-16-24(29)22-5-2-1-4-21(19)22/h1-2,4-5,7-10,19H,3,6,11-17H2
InChI_3D	1S/C24H27FN2O2/c25-20-9-7-18(8-10-20)23(28)6-3-11-26-12-14-27(15-13-26)17-19-16-24(29)22-5-2-1-4-21(19)22/h1-2,4-5,7-10,19H,3,6,11-17H2/t19-/m1/s1
AuxInfo	1/0/N:2,1,23,6,3,21,4,5,7,8,24,18,19,16,17,15,22,10,20,12,11,9,14,13,29,26,25,28,27/E:(7,8)(9,10)(12,13)(14,15)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;s9;s10;s13;;;s16;s17;s11s15;s14;s20;s21;s23;s16s17s22;s18s19s24;d13;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:-2.1291,-3.3552,0;-1.7201,-2.4363,0;-1.5386,-4.163,0;1.7305,7.0126,0;2.598,5.5101,0;-.7205,-2.3252,0;2.6011,7.5152,0;3.4686,6.0127,0;-.5436,-4.0623,0;1.7334,6.0126,0;-.1341,-3.1422,0;3.4745,7.0178,0;.2048,-4.7362,0;.8674,5.5126,0;1.077,-4.2325,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-3.2476,0;.8674,4.5126,0;.8674,-1.4976,0;.8674,3.5126,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;.1003,-5.7307,0;.0014,6.0126,0;4.3405,7.5178,0;-2.6263,-3.4082,0;-2.0152,-2.0326,0;-1.7422,-4.6197,0;1.2971,7.262,0;2.5973,5.0101,0;-.5172,-1.8685,0;2.5996,8.0152,0;3.9008,5.7614,0;1.5525,-4.078,0;1.2804,-4.6893,0;-.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;1.3647,-3.1953,0;1.3674,4.5126,0;.3674,4.5126,0;.3674,-1.4976,0;1.3674,-1.4976,0;1.3674,3.5126,0;.3674,3.5126,0;1.3674,2.5126,0;.3674,2.5126,0;
Duplicates	CHEMBL111509_s0_p0;CHEMBL544089_m2_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111509_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111509_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111509_s0_p0.sdf