CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197970 (2540874)

Formula C₂₈H₂₁ClF₃NO₂

MW 495.93

InChIKey PXCRKEBRJJLNKD-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 7.87

logP 8.307

PSA 53.09

MR 134.452

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.98075

PM7_Total_Energy_ev -6162.97958

PM7_Electronic_Energy_ev -53154.07302

PM7_Dipole_Debye 6.5232

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.573

PM7_LUMO_Energy_ev -0.948

PM7_COSMO_Area_square_ang 446.19

PM7_COSMO_Volue_cubic_ang 552.73

PM7_Electron_Affinity_ev 0.948

PM7_Ionization_Energy_ev 8.573

PM7_Energy_Gap_ev 7.625

PM7_Global_Hardness_ev 3.8125

PM7_Global_Softness_ev 0.26229508196721313

PM7_Chemical_Potential_ev -4.7605

PM7_Electronigativity_ev 4.7605

PM7_Back_Donation_Energy_ev -0.953125

PM7_Electrophilicity_ev 2.972112819672131

OPENEYE_Name (~{E})-3-[4-[(~{E})-1-(3-chloro-1~{H}-indol-2-yl)-2-[2-(trifluoromethyl)phenyl]but-1-enyl]phenyl]prop-2-enoic acid

SMILES c1ccc2c(c1)c(c([nH]2)C(=C(c3ccccc3C(F)(F)F)CC)c4ccc(cc4)C=CC(=O)O)Cl

Canonical_SMILES CC/C(=C(c1[nH]c2c(c1Cl)cccc2)/c1ccc(cc1)/C=C/C(=O)O)/c1ccccc1C(F)(F)F

InChI 1/C28H21ClF3NO2/c1-2-19(20-7-3-5-9-22(20)28(30,31)32)25(18-14-11-17(12-15-18)13-16-24(34)35)27-26(29)21-8-4-6-10-23(21)33-27/h3-16,33H,2H2,1H3,(H,34,35)/f/h34H

InChI_3D 1S/C28H21ClF3NO2/c1-2-19(20-7-3-5-9-22(20)28(30,31)32)25(18-14-11-17(12-15-18)13-16-24(34)35)27-26(29)21-8-4-6-10-23(21)33-27/h3-16,33H,2H2,1H3,(H,34,35)/b16-13+,25-19+

AuxInfo 1/1/N:26,27,2,1,3,4,6,5,11,12,7,8,21,9,10,22,14,15,24,16,13,17,18,25,23,19,20,28,35,32,33,34,29,30,31/E:(11,12)(14,15)(30,31,32)(34,35)/F:26,27,2,1,3,4,6,5,11,12,7,8,21,9,10,22,14,15,24,16,13,17,18,25,23,19,20,28,35,32,33,34,29,31,30/E:(11,12)(14,15)(30,31,32)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOFFFClHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;;;d7;s8;s3;s4;d5;s7d8;s9d10;d6;d11s16;d12s13;s13;d19;s14;w21;s15s20;s16w23;s22;;s24s26;s17;s18s20;d25;s25;s28;s28;s28;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s22;s26;s26;s26;s27;s27;s29;s31;/rC:;3.1554,3.7469,0;3.6502,4.6159,0;0,1.0058,0;.868,-.4978,0;3.6555,2.8809,0;5.9162,-2.7571,0;7.4187,-1.8895,0;5.4135,-1.8866,0;6.916,-1.019,0;4.6554,4.6189,0;.868,1.5138,0;1.736,-.0012,0;6.9162,-2.7541,0;5.9109,-1.0131,0;4.6607,2.8839,0;5.1657,3.753,0;1.736,1.0058,0;2.6938,-.3125,0;3.2858,.5023,0;7.4162,-3.6201,0;8.4162,-3.62,0;5.0358,.5024,0;5.5357,1.3685,0;8.9163,-4.486,0;7.5357,1.3686,0;6.5357,1.3685,0;6.1657,3.756,0;2.6938,1.3169,0;8.4163,-5.3521,0;9.9163,-4.486,0;6.1627,4.756,0;6.1688,2.756,0;7.1657,3.759,0;3.0028,-1.2636,0;-.4327,-.2506,0;2.6554,3.7454,0;3.3983,5.0478,0;-.4337,1.2545,0;.8677,-.9978,0;3.4061,2.4475,0;5.6668,-3.1904,0;7.9187,-1.8902,0;4.9135,-1.8881,0;7.1673,-.5867,0;4.9029,5.0534,0;.868,2.0138,0;7.1663,-4.0531,0;8.6662,-3.187,0;7.5358,.8686,0;7.5357,1.8686,0;8.0357,1.3686,0;6.5358,.8685,0;6.5357,1.8685,0;2.8483,1.7924,0;10.1663,-4.919,0;

Duplicates CHEMBL5197970

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197970.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197970.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197970.sdf

Formula	C₂₈H₂₁ClF₃NO₂
MW	495.93
InChIKey	PXCRKEBRJJLNKD-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	7.87
logP	8.307
PSA	53.09
MR	134.452
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.98075
PM7_Total_Energy_ev	-6162.97958
PM7_Electronic_Energy_ev	-53154.07302
PM7_Dipole_Debye	6.5232
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.573
PM7_LUMO_Energy_ev	-0.948
PM7_COSMO_Area_square_ang	446.19
PM7_COSMO_Volue_cubic_ang	552.73
PM7_Electron_Affinity_ev	0.948
PM7_Ionization_Energy_ev	8.573
PM7_Energy_Gap_ev	7.625
PM7_Global_Hardness_ev	3.8125
PM7_Global_Softness_ev	0.26229508196721313
PM7_Chemical_Potential_ev	-4.7605
PM7_Electronigativity_ev	4.7605
PM7_Back_Donation_Energy_ev	-0.953125
PM7_Electrophilicity_ev	2.972112819672131
OPENEYE_Name	(~{E})-3-[4-[(~{E})-1-(3-chloro-1~{H}-indol-2-yl)-2-[2-(trifluoromethyl)phenyl]but-1-enyl]phenyl]prop-2-enoic acid
SMILES	c1ccc2c(c1)c(c([nH]2)C(=C(c3ccccc3C(F)(F)F)CC)c4ccc(cc4)C=CC(=O)O)Cl
Canonical_SMILES	CC/C(=C(c1[nH]c2c(c1Cl)cccc2)/c1ccc(cc1)/C=C/C(=O)O)/c1ccccc1C(F)(F)F
InChI	1/C28H21ClF3NO2/c1-2-19(20-7-3-5-9-22(20)28(30,31)32)25(18-14-11-17(12-15-18)13-16-24(34)35)27-26(29)21-8-4-6-10-23(21)33-27/h3-16,33H,2H2,1H3,(H,34,35)/f/h34H
InChI_3D	1S/C28H21ClF3NO2/c1-2-19(20-7-3-5-9-22(20)28(30,31)32)25(18-14-11-17(12-15-18)13-16-24(34)35)27-26(29)21-8-4-6-10-23(21)33-27/h3-16,33H,2H2,1H3,(H,34,35)/b16-13+,25-19+
AuxInfo	1/1/N:26,27,2,1,3,4,6,5,11,12,7,8,21,9,10,22,14,15,24,16,13,17,18,25,23,19,20,28,35,32,33,34,29,30,31/E:(11,12)(14,15)(30,31,32)(34,35)/F:26,27,2,1,3,4,6,5,11,12,7,8,21,9,10,22,14,15,24,16,13,17,18,25,23,19,20,28,35,32,33,34,29,31,30/E:(11,12)(14,15)(30,31,32)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOFFFClHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;;;d7;s8;s3;s4;d5;s7d8;s9d10;d6;d11s16;d12s13;s13;d19;s14;w21;s15s20;s16w23;s22;;s24s26;s17;s18s20;d25;s25;s28;s28;s28;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s22;s26;s26;s26;s27;s27;s29;s31;/rC:;3.1554,3.7469,0;3.6502,4.6159,0;0,1.0058,0;.868,-.4978,0;3.6555,2.8809,0;5.9162,-2.7571,0;7.4187,-1.8895,0;5.4135,-1.8866,0;6.916,-1.019,0;4.6554,4.6189,0;.868,1.5138,0;1.736,-.0012,0;6.9162,-2.7541,0;5.9109,-1.0131,0;4.6607,2.8839,0;5.1657,3.753,0;1.736,1.0058,0;2.6938,-.3125,0;3.2858,.5023,0;7.4162,-3.6201,0;8.4162,-3.62,0;5.0358,.5024,0;5.5357,1.3685,0;8.9163,-4.486,0;7.5357,1.3686,0;6.5357,1.3685,0;6.1657,3.756,0;2.6938,1.3169,0;8.4163,-5.3521,0;9.9163,-4.486,0;6.1627,4.756,0;6.1688,2.756,0;7.1657,3.759,0;3.0028,-1.2636,0;-.4327,-.2506,0;2.6554,3.7454,0;3.3983,5.0478,0;-.4337,1.2545,0;.8677,-.9978,0;3.4061,2.4475,0;5.6668,-3.1904,0;7.9187,-1.8902,0;4.9135,-1.8881,0;7.1673,-.5867,0;4.9029,5.0534,0;.868,2.0138,0;7.1663,-4.0531,0;8.6662,-3.187,0;7.5358,.8686,0;7.5357,1.8686,0;8.0357,1.3686,0;6.5358,.8685,0;6.5357,1.8685,0;2.8483,1.7924,0;10.1663,-4.919,0;
Duplicates	CHEMBL5197970
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197970.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197970.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197970.sdf