CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189580_s0_p0 (2531673)

Formula C₂₈H₃₀F₃N₃O

MW 481.56

InChIKey CDHQLIGQXZYXET-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.37

logP 6.5142

PSA 36.44

MR 131.9

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.00633

PM7_Total_Energy_ev -6093.76976

PM7_Electronic_Energy_ev -58821.99071

PM7_Dipole_Debye 2.44533

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.015

PM7_LUMO_Energy_ev -0.753

PM7_COSMO_Area_square_ang 428.43

PM7_COSMO_Volue_cubic_ang 601.09

PM7_Electron_Affinity_ev 0.753

PM7_Ionization_Energy_ev 9.015

PM7_Energy_Gap_ev 8.262

PM7_Global_Hardness_ev 4.131

PM7_Global_Softness_ev 0.2420721374969741

PM7_Chemical_Potential_ev -4.884

PM7_Electronigativity_ev 4.884

PM7_Back_Donation_Energy_ev -1.03275

PM7_Electrophilicity_ev 2.887128540305011

OPENEYE_Name (2~{R})-~{N}-methyl-~{N}-(o-tolyl)-2-[propyl-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]-2-(3-pyridyl)acetamide

SMILES c1ccc(c(c1)C)N(C(=O)C(c2cccnc2)N(C3(CC3)c4cccc(c4)C(F)(F)F)CCC)C

Canonical_SMILES CCCN(C1(CC1)c1cccc(c1)C(F)(F)F)[C@@H](C(=O)N(c1ccccc1C)C)c1cccnc1

InChI 1/C28H30F3N3O/c1-4-17-34(27(14-15-27)22-11-7-12-23(18-22)28(29,30)31)25(21-10-8-16-32-19-21)26(35)33(3)24-13-6-5-9-20(24)2/h5-13,16,18-19,25H,4,14-15,17H2,1-3H3

InChI_3D 1S/C28H30F3N3O/c1-4-17-34(27(14-15-27)22-11-7-12-23(18-22)28(29,30)31)25(21-10-8-16-32-19-21)26(35)33(3)24-13-6-5-9-20(24)2/h5-13,16,18-19,25H,4,14-15,17H2,1-3H3/t25-/m1/s1

AuxInfo 1/0/N:23,22,24,25,1,2,3,4,6,8,5,7,9,19,20,11,26,10,12,16,15,13,14,17,27,18,21,28,33,34,35,29,30,31,32/E:(14,15)(29,30,31)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1;s3;d4;s2;;s4;;s5d10;d7s10;s8d12;d6;d9s16;;;s19;s13s19s20;s16;;;s23;s25;s15s18;s14;d11s12;s17s18s24;s21s26s27;d18;s28;s28;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s20;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;/rC:-.0137,-3.7564,0;-.0152,-2.7564,0;4.3484,3.8366,0;-.8675,.4975,0;4.1769,2.8514,0;.8502,-4.2602,0;5.2933,4.1797,0;;.8561,-2.2551,0;5.8855,2.5489,0;-.8675,1.5027,0;.8675,1.5027,0;4.9407,2.2058,0;6.0666,3.5376,0;.8675,.4975,0;1.7214,-3.7589,0;1.7288,-2.7538,0;3.2471,-.881,0;5.5735,.1377,0;4.8063,-.5037,0;4.633,.4831,0;2.5852,-4.2627,0;1.3868,3.0859,0;4.1109,-2.3822,0;1.8855,2.2191,0;2.3843,1.3524,0;2.3818,-.3797,0;7.0065,3.879,0;0,2.0104,0;3.2456,-1.881,0;2.883,.4856,0;4.1138,-.3822,0;6.6652,4.8189,0;7.3479,2.939,0;7.9465,4.2203,0;-.4471,-4.0058,0;-.4482,-2.5064,0;3.9652,4.1577,0;-1.3001,.2469,0;3.707,2.6807,0;.8487,-4.7602,0;5.379,4.6723,0;0,-.5,0;.8554,-1.7551,0;6.2673,2.2261,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.9558,-.1846,0;5.8246,.5701,0;4.3363,-.6742,0;5.0557,-.9371,0;2.8371,-3.8308,0;2.3333,-4.6946,0;3.0171,-4.5146,0;1.8202,3.3352,0;.9534,2.8365,0;1.1374,3.5192,0;3.8603,-2.8149,0;4.3615,-1.9496,0;4.5436,-2.6328,0;2.3189,2.4685,0;1.4522,1.9697,0;2.8177,1.6017,0;1.9509,1.103,0;2.1311,-.8123,0;

Duplicates CHEMBL5189580_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189580_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189580_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189580_s0_p0.sdf

Formula	C₂₈H₃₀F₃N₃O
MW	481.56
InChIKey	CDHQLIGQXZYXET-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.37
logP	6.5142
PSA	36.44
MR	131.9
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.00633
PM7_Total_Energy_ev	-6093.76976
PM7_Electronic_Energy_ev	-58821.99071
PM7_Dipole_Debye	2.44533
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.015
PM7_LUMO_Energy_ev	-0.753
PM7_COSMO_Area_square_ang	428.43
PM7_COSMO_Volue_cubic_ang	601.09
PM7_Electron_Affinity_ev	0.753
PM7_Ionization_Energy_ev	9.015
PM7_Energy_Gap_ev	8.262
PM7_Global_Hardness_ev	4.131
PM7_Global_Softness_ev	0.2420721374969741
PM7_Chemical_Potential_ev	-4.884
PM7_Electronigativity_ev	4.884
PM7_Back_Donation_Energy_ev	-1.03275
PM7_Electrophilicity_ev	2.887128540305011
OPENEYE_Name	(2~{R})-~{N}-methyl-~{N}-(o-tolyl)-2-[propyl-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]-2-(3-pyridyl)acetamide
SMILES	c1ccc(c(c1)C)N(C(=O)C(c2cccnc2)N(C3(CC3)c4cccc(c4)C(F)(F)F)CCC)C
Canonical_SMILES	CCCN(C1(CC1)c1cccc(c1)C(F)(F)F)[C@@H](C(=O)N(c1ccccc1C)C)c1cccnc1
InChI	1/C28H30F3N3O/c1-4-17-34(27(14-15-27)22-11-7-12-23(18-22)28(29,30)31)25(21-10-8-16-32-19-21)26(35)33(3)24-13-6-5-9-20(24)2/h5-13,16,18-19,25H,4,14-15,17H2,1-3H3
InChI_3D	1S/C28H30F3N3O/c1-4-17-34(27(14-15-27)22-11-7-12-23(18-22)28(29,30)31)25(21-10-8-16-32-19-21)26(35)33(3)24-13-6-5-9-20(24)2/h5-13,16,18-19,25H,4,14-15,17H2,1-3H3/t25-/m1/s1
AuxInfo	1/0/N:23,22,24,25,1,2,3,4,6,8,5,7,9,19,20,11,26,10,12,16,15,13,14,17,27,18,21,28,33,34,35,29,30,31,32/E:(14,15)(29,30,31)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1;s3;d4;s2;;s4;;s5d10;d7s10;s8d12;d6;d9s16;;;s19;s13s19s20;s16;;;s23;s25;s15s18;s14;d11s12;s17s18s24;s21s26s27;d18;s28;s28;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s20;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;/rC:-.0137,-3.7564,0;-.0152,-2.7564,0;4.3484,3.8366,0;-.8675,.4975,0;4.1769,2.8514,0;.8502,-4.2602,0;5.2933,4.1797,0;;.8561,-2.2551,0;5.8855,2.5489,0;-.8675,1.5027,0;.8675,1.5027,0;4.9407,2.2058,0;6.0666,3.5376,0;.8675,.4975,0;1.7214,-3.7589,0;1.7288,-2.7538,0;3.2471,-.881,0;5.5735,.1377,0;4.8063,-.5037,0;4.633,.4831,0;2.5852,-4.2627,0;1.3868,3.0859,0;4.1109,-2.3822,0;1.8855,2.2191,0;2.3843,1.3524,0;2.3818,-.3797,0;7.0065,3.879,0;0,2.0104,0;3.2456,-1.881,0;2.883,.4856,0;4.1138,-.3822,0;6.6652,4.8189,0;7.3479,2.939,0;7.9465,4.2203,0;-.4471,-4.0058,0;-.4482,-2.5064,0;3.9652,4.1577,0;-1.3001,.2469,0;3.707,2.6807,0;.8487,-4.7602,0;5.379,4.6723,0;0,-.5,0;.8554,-1.7551,0;6.2673,2.2261,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.9558,-.1846,0;5.8246,.5701,0;4.3363,-.6742,0;5.0557,-.9371,0;2.8371,-3.8308,0;2.3333,-4.6946,0;3.0171,-4.5146,0;1.8202,3.3352,0;.9534,2.8365,0;1.1374,3.5192,0;3.8603,-2.8149,0;4.3615,-1.9496,0;4.5436,-2.6328,0;2.3189,2.4685,0;1.4522,1.9697,0;2.8177,1.6017,0;1.9509,1.103,0;2.1311,-.8123,0;
Duplicates	CHEMBL5189580_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189580_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189580_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189580_s0_p0.sdf