CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191466_p0 (2533796)

Formula C₂₄H₂₅ClF₆N₄O₂

MW 550.94

InChIKey UCRYSHHYUHKRSO-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.55

logP 7.4201

PSA 58.87

MR 127.028

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -332.69843

PM7_Total_Energy_ev -7682.17523

PM7_Electronic_Energy_ev -66625.85406

PM7_Dipole_Debye 6.88509

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.909

PM7_LUMO_Energy_ev -0.511

PM7_COSMO_Area_square_ang 470.54

PM7_COSMO_Volue_cubic_ang 609.92

PM7_Electron_Affinity_ev 0.511

PM7_Ionization_Energy_ev 8.909

PM7_Energy_Gap_ev 8.398

PM7_Global_Hardness_ev 4.199

PM7_Global_Softness_ev 0.23815194093831865

PM7_Chemical_Potential_ev -4.71

PM7_Electronigativity_ev 4.71

PM7_Back_Donation_Energy_ev -1.04975

PM7_Electrophilicity_ev 2.6415932364848773

OPENEYE_Name 1-[(1~{R})-1-[3-(3-chloro-8-methoxy-imidazo[1,2-a]pyridin-6-yl)phenyl]ethyl]-1-ethyl-3-[(1~{S})-4,4,4-trifluoro-1-(trifluoromethyl)butyl]urea

SMILES c1cc(cc(c1)C(C)N(C(=O)NC(CCC(F)(F)F)C(F)(F)F)CC)c2cc(c3ncc(n3c2)Cl)OC

Canonical_SMILES CCN([C@@H](c1cccc(c1)c1cc(OC)c2n(c1)c(Cl)cn2)C)C(=O)N[C@H](C(F)(F)F)CCC(F)(F)F

InChI 1/C24H25ClF6N4O2/c1-4-34(22(36)33-19(24(29,30)31)8-9-23(26,27)28)14(2)15-6-5-7-16(10-15)17-11-18(37-3)21-32-12-20(25)35(21)13-17/h5-7,10-14,19H,4,8-9H2,1-3H3,(H,33,36)/f/h33H

InChI_3D 1S/C24H25ClF6N4O2/c1-4-34(22(36)33-19(24(29,30)31)8-9-23(26,27)28)14(2)15-6-5-7-16(10-15)17-11-18(37-3)21-32-12-20(25)35(21)13-17/h5-7,10-14,19H,4,8-9H2,1-3H3,(H,33,36)/t14-,19+/m1/s1

AuxInfo 1/1/N:15,16,17,20,1,3,2,18,19,4,10,5,11,21,7,6,12,13,22,8,9,14,23,24,37,31,32,33,34,35,36,25,27,28,26,29,30/E:(26,27,28)(29,30,31)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFFFFFFClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;d5;;;;s6s10d11;s9d10;;;;;;s18;s15;s7s16;s18;s19;s22;s5d9;s8s9s11;s14s22;s14s20s21;d14;s13s17;s23;s23;s23;s24;s24;s24;s8;s1;s2;s3;s4;s5;s10;s11;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s27;/rC:-1.7372,3.0046,0;-.8718,2.5033,0;-2.607,2.5007,0;-1.7373,.9994,0;3.2858,.5022,0;-.8675,1.5033,0;-2.6114,1.4956,0;2.6938,1.3168,0;1.736,-.0013,0;;.868,1.5137,0;0,1.0058,0;.868,-.4979,0;-4.9895,-.8829,0;-6.7245,1.1146,0;-3.6244,-.2469,0;1.7332,-1.9984,0;-6.8534,-2.3856,0;-7.8534,-2.3871,0;-5.8577,.6158,0;-4.1257,.6183,0;-5.8534,-2.3842,0;-8.8534,-2.3886,0;-5.8519,-3.3842,0;2.6938,-.3126,0;1.736,1.0058,0;-5.8548,-1.3842,0;-4.991,.1171,0;-4.1228,-1.3816,0;.8674,-1.4979,0;-8.8519,-3.3886,0;-8.8548,-1.3886,0;-9.8534,-2.39,0;-4.8519,-3.3827,0;-6.8519,-3.3856,0;-5.8504,-4.3842,0;3.0028,2.2678,0;-1.7372,3.5046,0;-.4392,2.7539,0;-3.0396,2.7513,0;-1.7351,.4994,0;3.7858,.5022,0;-.4327,-.2506,0;.868,2.0137,0;-6.9739,.6812,0;-6.4751,1.5479,0;-7.1579,1.3639,0;-4.0571,-.4976,0;-3.1918,.0037,0;-3.3738,-.6796,0;1.4829,-2.4313,0;1.9834,-1.5655,0;2.1661,-2.2486,0;-6.8541,-1.8856,0;-6.8526,-2.8856,0;-7.8526,-2.8871,0;-7.8541,-1.8871,0;-5.6084,1.0492,0;-6.1071,.1824,0;-4.3763,1.051,0;-5.3534,-2.3834,0;-6.2882,-1.1348,0;

Duplicates CHEMBL5191466_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191466_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191466_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191466_p0.sdf

Formula	C₂₄H₂₅ClF₆N₄O₂
MW	550.94
InChIKey	UCRYSHHYUHKRSO-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.55
logP	7.4201
PSA	58.87
MR	127.028
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-332.69843
PM7_Total_Energy_ev	-7682.17523
PM7_Electronic_Energy_ev	-66625.85406
PM7_Dipole_Debye	6.88509
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.909
PM7_LUMO_Energy_ev	-0.511
PM7_COSMO_Area_square_ang	470.54
PM7_COSMO_Volue_cubic_ang	609.92
PM7_Electron_Affinity_ev	0.511
PM7_Ionization_Energy_ev	8.909
PM7_Energy_Gap_ev	8.398
PM7_Global_Hardness_ev	4.199
PM7_Global_Softness_ev	0.23815194093831865
PM7_Chemical_Potential_ev	-4.71
PM7_Electronigativity_ev	4.71
PM7_Back_Donation_Energy_ev	-1.04975
PM7_Electrophilicity_ev	2.6415932364848773
OPENEYE_Name	1-[(1~{R})-1-[3-(3-chloro-8-methoxy-imidazo[1,2-a]pyridin-6-yl)phenyl]ethyl]-1-ethyl-3-[(1~{S})-4,4,4-trifluoro-1-(trifluoromethyl)butyl]urea
SMILES	c1cc(cc(c1)C(C)N(C(=O)NC(CCC(F)(F)F)C(F)(F)F)CC)c2cc(c3ncc(n3c2)Cl)OC
Canonical_SMILES	CCN([C@@H](c1cccc(c1)c1cc(OC)c2n(c1)c(Cl)cn2)C)C(=O)N[C@H](C(F)(F)F)CCC(F)(F)F
InChI	1/C24H25ClF6N4O2/c1-4-34(22(36)33-19(24(29,30)31)8-9-23(26,27)28)14(2)15-6-5-7-16(10-15)17-11-18(37-3)21-32-12-20(25)35(21)13-17/h5-7,10-14,19H,4,8-9H2,1-3H3,(H,33,36)/f/h33H
InChI_3D	1S/C24H25ClF6N4O2/c1-4-34(22(36)33-19(24(29,30)31)8-9-23(26,27)28)14(2)15-6-5-7-16(10-15)17-11-18(37-3)21-32-12-20(25)35(21)13-17/h5-7,10-14,19H,4,8-9H2,1-3H3,(H,33,36)/t14-,19+/m1/s1
AuxInfo	1/1/N:15,16,17,20,1,3,2,18,19,4,10,5,11,21,7,6,12,13,22,8,9,14,23,24,37,31,32,33,34,35,36,25,27,28,26,29,30/E:(26,27,28)(29,30,31)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFFFFFFClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;d5;;;;s6s10d11;s9d10;;;;;;s18;s15;s7s16;s18;s19;s22;s5d9;s8s9s11;s14s22;s14s20s21;d14;s13s17;s23;s23;s23;s24;s24;s24;s8;s1;s2;s3;s4;s5;s10;s11;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s27;/rC:-1.7372,3.0046,0;-.8718,2.5033,0;-2.607,2.5007,0;-1.7373,.9994,0;3.2858,.5022,0;-.8675,1.5033,0;-2.6114,1.4956,0;2.6938,1.3168,0;1.736,-.0013,0;;.868,1.5137,0;0,1.0058,0;.868,-.4979,0;-4.9895,-.8829,0;-6.7245,1.1146,0;-3.6244,-.2469,0;1.7332,-1.9984,0;-6.8534,-2.3856,0;-7.8534,-2.3871,0;-5.8577,.6158,0;-4.1257,.6183,0;-5.8534,-2.3842,0;-8.8534,-2.3886,0;-5.8519,-3.3842,0;2.6938,-.3126,0;1.736,1.0058,0;-5.8548,-1.3842,0;-4.991,.1171,0;-4.1228,-1.3816,0;.8674,-1.4979,0;-8.8519,-3.3886,0;-8.8548,-1.3886,0;-9.8534,-2.39,0;-4.8519,-3.3827,0;-6.8519,-3.3856,0;-5.8504,-4.3842,0;3.0028,2.2678,0;-1.7372,3.5046,0;-.4392,2.7539,0;-3.0396,2.7513,0;-1.7351,.4994,0;3.7858,.5022,0;-.4327,-.2506,0;.868,2.0137,0;-6.9739,.6812,0;-6.4751,1.5479,0;-7.1579,1.3639,0;-4.0571,-.4976,0;-3.1918,.0037,0;-3.3738,-.6796,0;1.4829,-2.4313,0;1.9834,-1.5655,0;2.1661,-2.2486,0;-6.8541,-1.8856,0;-6.8526,-2.8856,0;-7.8526,-2.8871,0;-7.8541,-1.8871,0;-5.6084,1.0492,0;-6.1071,.1824,0;-4.3763,1.051,0;-5.3534,-2.3834,0;-6.2882,-1.1348,0;
Duplicates	CHEMBL5191466_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191466_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191466_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191466_p0.sdf