CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111509_s0_p7 (12542)

Formula C₂₄H₂₈FN₂O₂

MW 395.5

InChIKey DLVXCUGDQCNSLY-IQCVRNKTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.89

logP 3.8664

PSA 41.82

MR 120.089

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 70.87701

PM7_Total_Energy_ev -4747.64059

PM7_Electronic_Energy_ev -38959.16052

PM7_Dipole_Debye 10.70473

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.804

PM7_LUMO_Energy_ev -3.856

PM7_COSMO_Area_square_ang 416.87

PM7_COSMO_Volue_cubic_ang 491.77

PM7_Electron_Affinity_ev 3.856

PM7_Ionization_Energy_ev 11.804

PM7_Energy_Gap_ev 7.948

PM7_Global_Hardness_ev 3.974

PM7_Global_Softness_ev 0.25163563160543534

PM7_Chemical_Potential_ev -7.83

PM7_Electronigativity_ev 7.83

PM7_Back_Donation_Energy_ev -0.9935

PM7_Electrophilicity_ev 7.713751887267237

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

SMILES c1ccc2c(c1)C(=O)CC2CN3CC[NH+](CC3)CCCC(=O)c4ccc(cc4)F

Canonical_SMILES Fc1ccc(cc1)C(=O)CCC[N@@H+]1CCN(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/p+1/fC24H28FN2O2/h26H/q+1

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/p+1/t19-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCNN+OOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/rC:-2.1291,-3.3552,0;-1.7201,-2.4363,0;-1.5386,-4.163,0;-2.4991,6.8487,0;-.8676,6.2585,0;-.7205,-2.3252,0;-2.1572,7.794,0;-.5256,7.2037,0;-.5436,-4.0623,0;-1.8526,6.0858,0;-.1341,-3.1422,0;-1.1687,7.9763,0;.2048,-4.7362,0;-2.1928,5.1454,0;1.077,-4.2325,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-3.2476,0;-1.5486,4.3806,0;.8674,-1.4976,0;-.9043,3.6158,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;.1003,-5.7307,0;-3.1773,4.9699,0;-.8285,8.9166,0;-2.6263,-3.4082,0;-2.0152,-2.0326,0;-1.7422,-4.6197,0;-2.9912,6.7602,0;-.5461,5.8756,0;-.5172,-1.8685,0;-2.4804,8.1754,0;-.0332,7.29,0;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;-1.1662,4.7027,0;-1.931,4.0585,0;.3674,-1.4976,0;1.3674,-1.4976,0;-.5219,3.9379,0;-1.2867,3.2937,0;.1223,3.1731,0;-.6425,2.5289,0;1.1895,1.895,0;

Duplicates CHEMBL111509_s0_p7;CHEMBL544089_m2_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111509_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111509_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111509_s0_p7.sdf

Formula	C₂₄H₂₈FN₂O₂
MW	395.5
InChIKey	DLVXCUGDQCNSLY-IQCVRNKTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.89
logP	3.8664
PSA	41.82
MR	120.089
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	70.87701
PM7_Total_Energy_ev	-4747.64059
PM7_Electronic_Energy_ev	-38959.16052
PM7_Dipole_Debye	10.70473
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.804
PM7_LUMO_Energy_ev	-3.856
PM7_COSMO_Area_square_ang	416.87
PM7_COSMO_Volue_cubic_ang	491.77
PM7_Electron_Affinity_ev	3.856
PM7_Ionization_Energy_ev	11.804
PM7_Energy_Gap_ev	7.948
PM7_Global_Hardness_ev	3.974
PM7_Global_Softness_ev	0.25163563160543534
PM7_Chemical_Potential_ev	-7.83
PM7_Electronigativity_ev	7.83
PM7_Back_Donation_Energy_ev	-0.9935
PM7_Electrophilicity_ev	7.713751887267237
OPENEYE_Name	(3~{S})-3-[[4-[4-(4-fluorophenyl)-4-oxo-butyl]piperazin-4-ium-1-yl]methyl]indan-1-one
SMILES	c1ccc2c(c1)C(=O)CC2CN3CC[NH+](CC3)CCCC(=O)c4ccc(cc4)F
Canonical_SMILES	Fc1ccc(cc1)C(=O)CCC[N@@H+]1CCN(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/p+1/fC24H28FN2O2/h26H/q+1
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/p+1/t19-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCNN+OOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/rC:-2.1291,-3.3552,0;-1.7201,-2.4363,0;-1.5386,-4.163,0;-2.4991,6.8487,0;-.8676,6.2585,0;-.7205,-2.3252,0;-2.1572,7.794,0;-.5256,7.2037,0;-.5436,-4.0623,0;-1.8526,6.0858,0;-.1341,-3.1422,0;-1.1687,7.9763,0;.2048,-4.7362,0;-2.1928,5.1454,0;1.077,-4.2325,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-3.2476,0;-1.5486,4.3806,0;.8674,-1.4976,0;-.9043,3.6158,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;.1003,-5.7307,0;-3.1773,4.9699,0;-.8285,8.9166,0;-2.6263,-3.4082,0;-2.0152,-2.0326,0;-1.7422,-4.6197,0;-2.9912,6.7602,0;-.5461,5.8756,0;-.5172,-1.8685,0;-2.4804,8.1754,0;-.0332,7.29,0;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;-1.1662,4.7027,0;-1.931,4.0585,0;.3674,-1.4976,0;1.3674,-1.4976,0;-.5219,3.9379,0;-1.2867,3.2937,0;.1223,3.1731,0;-.6425,2.5289,0;1.1895,1.895,0;
Duplicates	CHEMBL111509_s0_p7;CHEMBL544089_m2_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111509_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111509_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111509_s0_p7.sdf