CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198572_p0 (2541498)

Formula C₂₁H₂₇F₃N₂O

MW 380.46

InChIKey XUMDELJQHCENIG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.88

logP 4.4808

PSA 23.55

MR 106.419

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.2619

PM7_Total_Energy_ev -5009.61273

PM7_Electronic_Energy_ev -39658.39638

PM7_Dipole_Debye 8.2677

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.817

PM7_LUMO_Energy_ev -0.448

PM7_COSMO_Area_square_ang 383.96

PM7_COSMO_Volue_cubic_ang 460.8

PM7_Electron_Affinity_ev 0.448

PM7_Ionization_Energy_ev 8.817

PM7_Energy_Gap_ev 8.369

PM7_Global_Hardness_ev 4.1845

PM7_Global_Softness_ev 0.2389771776795316

PM7_Chemical_Potential_ev -4.6325

PM7_Electronigativity_ev 4.6325

PM7_Back_Donation_Energy_ev -1.046125

PM7_Electrophilicity_ev 2.5642318377344964

OPENEYE_Name (1~{R},5~{S})-7-cyclohexyl-1-[[3-(trifluoromethyl)phenyl]methyl]-1,7-diazaspiro[4.4]nonan-6-one

SMILES c1cc(cc(c1)C(F)(F)F)CN2CCCC23C(=O)N(CC3)C4CCCCC4

Canonical_SMILES O=C1N(CC[C@]21CCCN2Cc1cccc(c1)C(F)(F)F)C1CCCCC1

InChI 1/C21H27F3N2O/c22-21(23,24)17-7-4-6-16(14-17)15-25-12-5-10-20(25)11-13-26(19(20)27)18-8-2-1-3-9-18/h4,6-7,14,18H,1-3,5,8-13,15H2

InChI_3D 1S/C21H27F3N2O/c22-21(23,24)17-7-4-6-16(14-17)15-25-12-5-10-20(25)11-13-26(19(20)27)18-8-2-1-3-9-18/h4,6-7,14,18H,1-3,5,8-13,15H2/t20-/m0/s1

AuxInfo 1/0/N:8,9,10,1,11,2,3,12,13,14,15,16,17,4,20,5,6,18,7,19,21,25,26,27,23,22,24/E:(2,3)(8,9)(22,23,24)/rA:54cCCCCCCCCCCCCCCCCCCCCCNNOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s8;s8;;s9;s10;s11;;s11;s15;s12s13;s7s14s15;s5;s6;s7s17s18;s16s19s20;d7;s21;s21;s21;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;s20;/rC:3.0662,-5.099,0;2.7579,-4.1477,0;2.3909,-5.8436,0;1.1058,-4.678,0;1.7811,-3.9335,0;1.4073,-5.6369,0;2.1285,-1.3138,0;6.5035,-1.8675,0;5.9409,-1.0407,0;6.074,-2.7706,0;;4.9387,-1.1178,0;5.0717,-2.8477,0;.9527,.3042,0;2.1203,.3042,0;-.0051,-1.0001,0;3.073,0,0;4.499,-2.0217,0;1.5365,-.5078,0;1.4769,-2.9809,0;.7355,-6.3776,0;3.0781,-1.0001,0;.9445,-1.3138,0;1.8243,-2.2664,0;1.4762,-7.0494,0;-.0053,-5.7058,0;.0637,-7.1184,0;3.5551,-5.204,0;3.0938,-3.7774,0;2.5451,-6.3192,0;.6174,-4.5709,0;6.9103,-2.1581,0;6.8611,-1.518,0;6.3966,-.835,0;5.817,-.5563,0;6.0257,-3.2682,0;6.5558,-2.9041,0;-.4975,-.0497,0;-.1015,.4896,0;4.9884,-.6203,0;4.4576,-.9814,0;4.6172,-3.056,0;5.197,-3.3317,0;.7516,.762,0;1.387,.552,0;1.686,.552,0;2.3214,.762,0;-.1115,-1.4886,0;-.5021,-.9453,0;3.1745,.4896,0;3.5705,-.0497,0;4.1424,-2.3722,0;1.0006,-3.133,0;1.9532,-2.8288,0;

Duplicates CHEMBL5198572_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198572_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198572_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198572_p0.sdf

Formula	C₂₁H₂₇F₃N₂O
MW	380.46
InChIKey	XUMDELJQHCENIG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.88
logP	4.4808
PSA	23.55
MR	106.419
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.2619
PM7_Total_Energy_ev	-5009.61273
PM7_Electronic_Energy_ev	-39658.39638
PM7_Dipole_Debye	8.2677
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.817
PM7_LUMO_Energy_ev	-0.448
PM7_COSMO_Area_square_ang	383.96
PM7_COSMO_Volue_cubic_ang	460.8
PM7_Electron_Affinity_ev	0.448
PM7_Ionization_Energy_ev	8.817
PM7_Energy_Gap_ev	8.369
PM7_Global_Hardness_ev	4.1845
PM7_Global_Softness_ev	0.2389771776795316
PM7_Chemical_Potential_ev	-4.6325
PM7_Electronigativity_ev	4.6325
PM7_Back_Donation_Energy_ev	-1.046125
PM7_Electrophilicity_ev	2.5642318377344964
OPENEYE_Name	(1~{R},5~{S})-7-cyclohexyl-1-[[3-(trifluoromethyl)phenyl]methyl]-1,7-diazaspiro[4.4]nonan-6-one
SMILES	c1cc(cc(c1)C(F)(F)F)CN2CCCC23C(=O)N(CC3)C4CCCCC4
Canonical_SMILES	O=C1N(CC[C@]21CCCN2Cc1cccc(c1)C(F)(F)F)C1CCCCC1
InChI	1/C21H27F3N2O/c22-21(23,24)17-7-4-6-16(14-17)15-25-12-5-10-20(25)11-13-26(19(20)27)18-8-2-1-3-9-18/h4,6-7,14,18H,1-3,5,8-13,15H2
InChI_3D	1S/C21H27F3N2O/c22-21(23,24)17-7-4-6-16(14-17)15-25-12-5-10-20(25)11-13-26(19(20)27)18-8-2-1-3-9-18/h4,6-7,14,18H,1-3,5,8-13,15H2/t20-/m0/s1
AuxInfo	1/0/N:8,9,10,1,11,2,3,12,13,14,15,16,17,4,20,5,6,18,7,19,21,25,26,27,23,22,24/E:(2,3)(8,9)(22,23,24)/rA:54cCCCCCCCCCCCCCCCCCCCCCNNOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s8;s8;;s9;s10;s11;;s11;s15;s12s13;s7s14s15;s5;s6;s7s17s18;s16s19s20;d7;s21;s21;s21;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;s20;/rC:3.0662,-5.099,0;2.7579,-4.1477,0;2.3909,-5.8436,0;1.1058,-4.678,0;1.7811,-3.9335,0;1.4073,-5.6369,0;2.1285,-1.3138,0;6.5035,-1.8675,0;5.9409,-1.0407,0;6.074,-2.7706,0;;4.9387,-1.1178,0;5.0717,-2.8477,0;.9527,.3042,0;2.1203,.3042,0;-.0051,-1.0001,0;3.073,0,0;4.499,-2.0217,0;1.5365,-.5078,0;1.4769,-2.9809,0;.7355,-6.3776,0;3.0781,-1.0001,0;.9445,-1.3138,0;1.8243,-2.2664,0;1.4762,-7.0494,0;-.0053,-5.7058,0;.0637,-7.1184,0;3.5551,-5.204,0;3.0938,-3.7774,0;2.5451,-6.3192,0;.6174,-4.5709,0;6.9103,-2.1581,0;6.8611,-1.518,0;6.3966,-.835,0;5.817,-.5563,0;6.0257,-3.2682,0;6.5558,-2.9041,0;-.4975,-.0497,0;-.1015,.4896,0;4.9884,-.6203,0;4.4576,-.9814,0;4.6172,-3.056,0;5.197,-3.3317,0;.7516,.762,0;1.387,.552,0;1.686,.552,0;2.3214,.762,0;-.1115,-1.4886,0;-.5021,-.9453,0;3.1745,.4896,0;3.5705,-.0497,0;4.1424,-2.3722,0;1.0006,-3.133,0;1.9532,-2.8288,0;
Duplicates	CHEMBL5198572_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198572_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198572_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198572_p0.sdf