CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188895_p0 (103174)

Formula C₂₄H₂₈FN₃O₂

MW 409.5

InChIKey QHJLPOSPWKZACG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.71

logP 3.5001

PSA 43.86

MR 126.153

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.93896

PM7_Total_Energy_ev -4939.91092

PM7_Electronic_Energy_ev -44548.00752

PM7_Dipole_Debye 4.21273

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.207

PM7_LUMO_Energy_ev -0.62

PM7_COSMO_Area_square_ang 391.88

PM7_COSMO_Volue_cubic_ang 513.89

PM7_Electron_Affinity_ev 0.62

PM7_Ionization_Energy_ev 8.207

PM7_Energy_Gap_ev 7.587

PM7_Global_Hardness_ev 3.7935

PM7_Global_Softness_ev 0.26360880453407143

PM7_Chemical_Potential_ev -4.4135

PM7_Electronigativity_ev 4.4135

PM7_Back_Donation_Energy_ev -0.948375

PM7_Electrophilicity_ev 2.5674156122314487

OPENEYE_Name 8-[4-(4-fluorophenyl)-4-oxo-butyl]-3-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

SMILES c1ccc(cc1)N2CN(C(=O)C23CCN(CC3)CCCC(=O)c4ccc(cc4)F)C

Canonical_SMILES Fc1ccc(cc1)C(=O)CCCN1CCC2(CC1)N(CN(C2=O)C)c1ccccc1

InChI 1/C24H28FN3O2/c1-26-18-28(21-6-3-2-4-7-21)24(23(26)30)13-16-27(17-14-24)15-5-8-22(29)19-9-11-20(25)12-10-19/h2-4,6-7,9-12H,5,8,13-18H2,1H3

InChI_3D 1S/C24H28FN3O2/c1-26-18-28(21-6-3-2-4-7-21)24(23(26)30)13-16-27(17-14-24)15-5-8-22(29)19-9-11-20(25)12-10-19/h2-4,6-7,9-12H,5,8,13-18H2,1H3

AuxInfo 1/0/N:21,1,2,3,23,6,7,22,4,5,8,9,15,16,24,17,18,19,10,12,11,14,13,20,30,26,27,25,29,28/E:(3,4)(6,7)(9,10)(11,12)(13,14)(16,17)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;;s10;;;s15;s16;;s13s15s16;;s14;s22;s23;s11s19s20;s13s19s21;s17s18s24;d13;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s21;s22;s22;s23;s23;s24;s24;/rC:1.429,4.3849,0;2.4088,4.1847,0;.7614,3.6404,0;-5.5012,.8554,0;-3.9999,1.725,0;2.7242,3.2303,0;1.0768,2.6859,0;-6.005,1.7253,0;-4.5037,2.5949,0;-4.5012,.8597,0;2.0598,2.476,0;-5.5088,2.5994,0;2.617,-.8182,0;-4,-.0056,0;1.5163,-.869,0;1.5163,.8746,0;.5073,-.869,0;.5073,.8746,0;3.57,.5074,0;2.0197,-.0049,0;4.3869,-1.0853,0;-3,-.0042,0;-2,-.0028,0;-1,-.0014,0;2.6088,.8144,0;3.575,-.5016,0;;2.3128,-1.7708,0;-4.4988,-.8723,0;-6.01,3.4647,0;1.2721,4.8597,0;2.741,4.5584,0;.272,3.7426,0;-5.75,.4217,0;-3.4999,1.725,0;3.214,3.1302,0;.743,2.3137,0;-6.505,1.7231,0;-4.253,3.0275,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;3.6715,.997,0;4.0675,.4576,0;4.6788,-.6794,0;4.0951,-1.4913,0;4.7929,-1.3772,0;-3.0007,.4958,0;-2.9993,-.5042,0;-2.0007,.4972,0;-1.9993,-.5028,0;-1.0007,.4986,0;-.9993,-.5014,0;

Duplicates ChEBI188895_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188895_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188895_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188895_p0.sdf

Formula	C₂₄H₂₈FN₃O₂
MW	409.5
InChIKey	QHJLPOSPWKZACG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.71
logP	3.5001
PSA	43.86
MR	126.153
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.93896
PM7_Total_Energy_ev	-4939.91092
PM7_Electronic_Energy_ev	-44548.00752
PM7_Dipole_Debye	4.21273
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.207
PM7_LUMO_Energy_ev	-0.62
PM7_COSMO_Area_square_ang	391.88
PM7_COSMO_Volue_cubic_ang	513.89
PM7_Electron_Affinity_ev	0.62
PM7_Ionization_Energy_ev	8.207
PM7_Energy_Gap_ev	7.587
PM7_Global_Hardness_ev	3.7935
PM7_Global_Softness_ev	0.26360880453407143
PM7_Chemical_Potential_ev	-4.4135
PM7_Electronigativity_ev	4.4135
PM7_Back_Donation_Energy_ev	-0.948375
PM7_Electrophilicity_ev	2.5674156122314487
OPENEYE_Name	8-[4-(4-fluorophenyl)-4-oxo-butyl]-3-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILES	c1ccc(cc1)N2CN(C(=O)C23CCN(CC3)CCCC(=O)c4ccc(cc4)F)C
Canonical_SMILES	Fc1ccc(cc1)C(=O)CCCN1CCC2(CC1)N(CN(C2=O)C)c1ccccc1
InChI	1/C24H28FN3O2/c1-26-18-28(21-6-3-2-4-7-21)24(23(26)30)13-16-27(17-14-24)15-5-8-22(29)19-9-11-20(25)12-10-19/h2-4,6-7,9-12H,5,8,13-18H2,1H3
InChI_3D	1S/C24H28FN3O2/c1-26-18-28(21-6-3-2-4-7-21)24(23(26)30)13-16-27(17-14-24)15-5-8-22(29)19-9-11-20(25)12-10-19/h2-4,6-7,9-12H,5,8,13-18H2,1H3
AuxInfo	1/0/N:21,1,2,3,23,6,7,22,4,5,8,9,15,16,24,17,18,19,10,12,11,14,13,20,30,26,27,25,29,28/E:(3,4)(6,7)(9,10)(11,12)(13,14)(16,17)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;;s10;;;s15;s16;;s13s15s16;;s14;s22;s23;s11s19s20;s13s19s21;s17s18s24;d13;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s21;s22;s22;s23;s23;s24;s24;/rC:1.429,4.3849,0;2.4088,4.1847,0;.7614,3.6404,0;-5.5012,.8554,0;-3.9999,1.725,0;2.7242,3.2303,0;1.0768,2.6859,0;-6.005,1.7253,0;-4.5037,2.5949,0;-4.5012,.8597,0;2.0598,2.476,0;-5.5088,2.5994,0;2.617,-.8182,0;-4,-.0056,0;1.5163,-.869,0;1.5163,.8746,0;.5073,-.869,0;.5073,.8746,0;3.57,.5074,0;2.0197,-.0049,0;4.3869,-1.0853,0;-3,-.0042,0;-2,-.0028,0;-1,-.0014,0;2.6088,.8144,0;3.575,-.5016,0;;2.3128,-1.7708,0;-4.4988,-.8723,0;-6.01,3.4647,0;1.2721,4.8597,0;2.741,4.5584,0;.272,3.7426,0;-5.75,.4217,0;-3.4999,1.725,0;3.214,3.1302,0;.743,2.3137,0;-6.505,1.7231,0;-4.253,3.0275,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;3.6715,.997,0;4.0675,.4576,0;4.6788,-.6794,0;4.0951,-1.4913,0;4.7929,-1.3772,0;-3.0007,.4958,0;-2.9993,-.5042,0;-2.0007,.4972,0;-1.9993,-.5028,0;-1.0007,.4986,0;-.9993,-.5014,0;
Duplicates	ChEBI188895_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188895_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188895_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188895_p0.sdf