CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198572_p7 (2541499)

Formula C₂₁H₂₈F₃N₂O

MW 381.46

InChIKey XUMDELJQHCENIG-JGQUSZPUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.88

logP 4.695

PSA 24.75

MR 107.382

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.77782

PM7_Total_Energy_ev -5016.94837

PM7_Electronic_Energy_ev -40008.01788

PM7_Dipole_Debye 11.85199

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.596

PM7_LUMO_Energy_ev -4.071

PM7_COSMO_Area_square_ang 386.09

PM7_COSMO_Volue_cubic_ang 465.06

PM7_Electron_Affinity_ev 4.071

PM7_Ionization_Energy_ev 12.596

PM7_Energy_Gap_ev 8.525

PM7_Global_Hardness_ev 4.2625

PM7_Global_Softness_ev 0.23460410557184752

PM7_Chemical_Potential_ev -8.3335

PM7_Electronigativity_ev 8.3335

PM7_Back_Donation_Energy_ev -1.065625

PM7_Electrophilicity_ev 8.146301730205279

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

SMILES c1cc(cc(c1)C(F)(F)F)C[NH+]2CCCC23C(=O)N(CC3)C4CCCCC4

Canonical_SMILES O=C1N(CC[C@]21CCC[N@@H+]2Cc1cccc(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/p+1/fC21H28F3N2O/h25H/q+1

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/p+1/t20-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCNN+OFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:-1.548,4.847,0;-1.1419,3.9331,0;-.9543,5.6581,0;.4457,4.6332,0;-.1481,3.8222,0;.0456,5.5553,0;2.1336,-.3137,0;4.9964,-2.9707,0;4.0335,-2.7008,0;5.7157,-2.276,0;;3.7873,-1.7262,0;5.4695,-1.3014,0;.9496,-.3137,0;2.1254,1.3043,0;.0051,1.0001,0;3.0781,1.0001,0;4.5041,-1.0215,0;1.5416,.4923,0;.2541,2.9066,0;.6363,6.3622,0;3.0832,0,0;.9578,1.3043,0;1.8294,-1.2663,0;-.1706,6.9529,0;1.4432,5.7715,0;1.227,7.1691,0;-2.0452,4.9003,0;-1.4372,3.5297,0;-1.1573,6.115,0;.9426,4.5777,0;5.4015,-3.2638,0;4.779,-3.421,0;3.9837,-3.1983,0;3.5348,-2.7377,0;6.172,-2.0716,0;5.9957,-2.6902,0;-.1064,-.4886,0;-.497,.0548,0;3.3316,-1.9318,0;3.5049,-1.3136,0;5.5222,-.8041,0;5.9683,-1.2659,0;1.3813,-.5659,0;.744,-.7695,0;1.6911,1.5521,0;2.3265,1.7621,0;-.4924,.9504,0;-.0964,1.4897,0;3.1796,1.4897,0;3.5756,.9504,0;4.7228,-.5719,0;.7119,3.1076,0;-.2037,2.7055,0;1.3921,1.5521,0;

Duplicates CHEMBL5198572_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198572_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198572_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198572_p7.sdf

Formula	C₂₁H₂₈F₃N₂O
MW	381.46
InChIKey	XUMDELJQHCENIG-JGQUSZPUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.88
logP	4.695
PSA	24.75
MR	107.382
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.77782
PM7_Total_Energy_ev	-5016.94837
PM7_Electronic_Energy_ev	-40008.01788
PM7_Dipole_Debye	11.85199
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.596
PM7_LUMO_Energy_ev	-4.071
PM7_COSMO_Area_square_ang	386.09
PM7_COSMO_Volue_cubic_ang	465.06
PM7_Electron_Affinity_ev	4.071
PM7_Ionization_Energy_ev	12.596
PM7_Energy_Gap_ev	8.525
PM7_Global_Hardness_ev	4.2625
PM7_Global_Softness_ev	0.23460410557184752
PM7_Chemical_Potential_ev	-8.3335
PM7_Electronigativity_ev	8.3335
PM7_Back_Donation_Energy_ev	-1.065625
PM7_Electrophilicity_ev	8.146301730205279
OPENEYE_Name	(1~{R},5~{S})-7-cyclohexyl-1-[[3-(trifluoromethyl)phenyl]methyl]-7-aza-1-azoniaspiro[4.4]nonan-6-one
SMILES	c1cc(cc(c1)C(F)(F)F)C[NH+]2CCCC23C(=O)N(CC3)C4CCCCC4
Canonical_SMILES	O=C1N(CC[C@]21CCC[N@@H+]2Cc1cccc(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/p+1/fC21H28F3N2O/h25H/q+1
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/p+1/t20-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCNN+OFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:-1.548,4.847,0;-1.1419,3.9331,0;-.9543,5.6581,0;.4457,4.6332,0;-.1481,3.8222,0;.0456,5.5553,0;2.1336,-.3137,0;4.9964,-2.9707,0;4.0335,-2.7008,0;5.7157,-2.276,0;;3.7873,-1.7262,0;5.4695,-1.3014,0;.9496,-.3137,0;2.1254,1.3043,0;.0051,1.0001,0;3.0781,1.0001,0;4.5041,-1.0215,0;1.5416,.4923,0;.2541,2.9066,0;.6363,6.3622,0;3.0832,0,0;.9578,1.3043,0;1.8294,-1.2663,0;-.1706,6.9529,0;1.4432,5.7715,0;1.227,7.1691,0;-2.0452,4.9003,0;-1.4372,3.5297,0;-1.1573,6.115,0;.9426,4.5777,0;5.4015,-3.2638,0;4.779,-3.421,0;3.9837,-3.1983,0;3.5348,-2.7377,0;6.172,-2.0716,0;5.9957,-2.6902,0;-.1064,-.4886,0;-.497,.0548,0;3.3316,-1.9318,0;3.5049,-1.3136,0;5.5222,-.8041,0;5.9683,-1.2659,0;1.3813,-.5659,0;.744,-.7695,0;1.6911,1.5521,0;2.3265,1.7621,0;-.4924,.9504,0;-.0964,1.4897,0;3.1796,1.4897,0;3.5756,.9504,0;4.7228,-.5719,0;.7119,3.1076,0;-.2037,2.7055,0;1.3921,1.5521,0;
Duplicates	CHEMBL5198572_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198572_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198572_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198572_p7.sdf