CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112140_t0 (13282)

Formula C₃₁H₂₇ClF₃N₃O₄

MW 598.02

InChIKey MBVMOWMEJWFOBO-ACIDLTHQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 42

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 6.21

logP 6.9863

PSA 80.76

MR 155.634

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -219.63097

PM7_Total_Energy_ev -7575.25712

PM7_Electronic_Energy_ev -70720.31396

PM7_Dipole_Debye 2.93223

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.913

PM7_LUMO_Energy_ev -1.249

PM7_COSMO_Area_square_ang 517.39

PM7_COSMO_Volue_cubic_ang 679.59

PM7_Electron_Affinity_ev 1.249

PM7_Ionization_Energy_ev 8.913

PM7_Energy_Gap_ev 7.664

PM7_Global_Hardness_ev 3.832

PM7_Global_Softness_ev 0.2609603340292276

PM7_Chemical_Potential_ev -5.081

PM7_Electronigativity_ev 5.081

PM7_Back_Donation_Energy_ev -0.958

PM7_Electrophilicity_ev 3.3685491910229644

OPENEYE_Name (~{E})-~{N}-[2-[2-chloro-4-methoxy-~{N}-methyl-3-[(2-methyl-8-quinolyl)oxymethyl]anilino]-2-oxo-ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

SMILES c1cc2ccc(nc2c(c1)OCc3c(ccc(c3Cl)N(C(=O)CNC(=O)C=Cc4ccc(cc4)C(F)(F)F)C)OC)C

Canonical_SMILES COc1ccc(c(c1COc1cccc2c1nc(C)cc2)Cl)N(C(=O)CNC(=O)/C=C/c1ccc(cc1)C(F)(F)F)C

InChI 1/C31H27ClF3N3O4/c1-19-7-11-21-5-4-6-26(30(21)37-19)42-18-23-25(41-3)15-14-24(29(23)32)38(2)28(40)17-36-27(39)16-10-20-8-12-22(13-9-20)31(33,34)35/h4-16H,17-18H2,1-3H3,(H,36,39)/f/h36H

InChI_3D 1S/C31H27ClF3N3O4/c1-19-7-11-21-5-4-6-26(30(21)37-19)42-18-23-25(41-3)15-14-24(29(23)32)38(2)28(40)17-36-27(39)16-10-20-8-12-22(13-9-20)31(33,34)35/h4-16H,17-18H2,1-3H3,(H,36,39)/b16-10+

AuxInfo 1/1/N:26,27,28,1,2,9,11,4,5,22,3,6,7,8,10,23,30,29,21,13,12,14,15,17,18,19,24,25,20,16,31,42,39,40,41,33,32,34,35,36,37,38/E:(8,9)(12,13)(33,34,35)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFFFClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d4;s5;;s1;d8;d3;s2s3;s4d5;s6d7;;d12;s8;s10d15;d9s16;s15d17;s11;s13;w22;s23;;s21;;;s15;s25;s14;s16d21;s24s30;s17s25s27;d24;d25;s18s28;s19s29;s31;s31;s31;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s23;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s33;/rC:;.8707,-.4993,0;2.6039,-.5053,0;-5.2401,11.9954,0;-3.5051,12.0057,0;-5.246,13.0006,0;-3.5111,13.0108,0;-2.6023,4.5133,0;0,1.0089,0;-2.5965,3.5133,0;3.4805,-.0073,0;1.7371,0,0;-4.3697,11.503,0;-4.3815,13.5134,0;-.8614,3.5185,0;1.7414,1.0089,0;-1.7333,5.0185,0;-1.7304,3.0133,0;.8707,1.5185,0;-.8584,4.5236,0;3.4848,1.0014,0;-4.3638,10.5031,0;-3.4948,10.0082,0;-3.4889,9.0082,0;-2.6081,6.5134,0;4.3535,1.4968,0;-.8761,6.5236,0;-2.5942,1.512,0;.0047,3.0185,0;-2.614,7.5133,0;-4.3874,14.5134,0;2.6125,1.5125,0;-2.6199,8.5133,0;-1.7392,6.0185,0;-4.352,8.5031,0;-3.4712,6.0082,0;-1.7289,2.0133,0;.8707,2.5185,0;-5.3874,14.5075,0;-3.3875,14.5193,0;-4.3933,15.5134,0;.0062,5.0262,0;-.4326,-.2506,0;.8712,-.9993,0;2.6011,-1.0053,0;-5.6713,11.7422,0;-3.071,11.7576,0;-5.6812,13.2468,0;-3.0788,13.2621,0;-3.0364,4.7614,0;-.4338,1.2576,0;-3.0287,3.262,0;3.9121,-.2597,0;-4.7953,10.2505,0;-3.0633,10.2607,0;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;-.6236,6.092,0;-1.1287,6.9551,0;-.4446,6.7761,0;-2.8448,1.9447,0;-2.3435,1.0794,0;-3.0268,1.2614,0;.2547,3.4515,0;-.2453,2.5855,0;-3.114,7.5104,0;-2.1141,7.5163,0;-2.1884,8.7659,0;

Duplicates CHEMBL112140_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112140_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112140_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112140_t0.sdf

Formula	C₃₁H₂₇ClF₃N₃O₄
MW	598.02
InChIKey	MBVMOWMEJWFOBO-ACIDLTHQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	42
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	6.21
logP	6.9863
PSA	80.76
MR	155.634
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-219.63097
PM7_Total_Energy_ev	-7575.25712
PM7_Electronic_Energy_ev	-70720.31396
PM7_Dipole_Debye	2.93223
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.913
PM7_LUMO_Energy_ev	-1.249
PM7_COSMO_Area_square_ang	517.39
PM7_COSMO_Volue_cubic_ang	679.59
PM7_Electron_Affinity_ev	1.249
PM7_Ionization_Energy_ev	8.913
PM7_Energy_Gap_ev	7.664
PM7_Global_Hardness_ev	3.832
PM7_Global_Softness_ev	0.2609603340292276
PM7_Chemical_Potential_ev	-5.081
PM7_Electronigativity_ev	5.081
PM7_Back_Donation_Energy_ev	-0.958
PM7_Electrophilicity_ev	3.3685491910229644
OPENEYE_Name	(~{E})-~{N}-[2-[2-chloro-4-methoxy-~{N}-methyl-3-[(2-methyl-8-quinolyl)oxymethyl]anilino]-2-oxo-ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILES	c1cc2ccc(nc2c(c1)OCc3c(ccc(c3Cl)N(C(=O)CNC(=O)C=Cc4ccc(cc4)C(F)(F)F)C)OC)C
Canonical_SMILES	COc1ccc(c(c1COc1cccc2c1nc(C)cc2)Cl)N(C(=O)CNC(=O)/C=C/c1ccc(cc1)C(F)(F)F)C
InChI	1/C31H27ClF3N3O4/c1-19-7-11-21-5-4-6-26(30(21)37-19)42-18-23-25(41-3)15-14-24(29(23)32)38(2)28(40)17-36-27(39)16-10-20-8-12-22(13-9-20)31(33,34)35/h4-16H,17-18H2,1-3H3,(H,36,39)/f/h36H
InChI_3D	1S/C31H27ClF3N3O4/c1-19-7-11-21-5-4-6-26(30(21)37-19)42-18-23-25(41-3)15-14-24(29(23)32)38(2)28(40)17-36-27(39)16-10-20-8-12-22(13-9-20)31(33,34)35/h4-16H,17-18H2,1-3H3,(H,36,39)/b16-10+
AuxInfo	1/1/N:26,27,28,1,2,9,11,4,5,22,3,6,7,8,10,23,30,29,21,13,12,14,15,17,18,19,24,25,20,16,31,42,39,40,41,33,32,34,35,36,37,38/E:(8,9)(12,13)(33,34,35)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFFFClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d4;s5;;s1;d8;d3;s2s3;s4d5;s6d7;;d12;s8;s10d15;d9s16;s15d17;s11;s13;w22;s23;;s21;;;s15;s25;s14;s16d21;s24s30;s17s25s27;d24;d25;s18s28;s19s29;s31;s31;s31;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s23;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s33;/rC:;.8707,-.4993,0;2.6039,-.5053,0;-5.2401,11.9954,0;-3.5051,12.0057,0;-5.246,13.0006,0;-3.5111,13.0108,0;-2.6023,4.5133,0;0,1.0089,0;-2.5965,3.5133,0;3.4805,-.0073,0;1.7371,0,0;-4.3697,11.503,0;-4.3815,13.5134,0;-.8614,3.5185,0;1.7414,1.0089,0;-1.7333,5.0185,0;-1.7304,3.0133,0;.8707,1.5185,0;-.8584,4.5236,0;3.4848,1.0014,0;-4.3638,10.5031,0;-3.4948,10.0082,0;-3.4889,9.0082,0;-2.6081,6.5134,0;4.3535,1.4968,0;-.8761,6.5236,0;-2.5942,1.512,0;.0047,3.0185,0;-2.614,7.5133,0;-4.3874,14.5134,0;2.6125,1.5125,0;-2.6199,8.5133,0;-1.7392,6.0185,0;-4.352,8.5031,0;-3.4712,6.0082,0;-1.7289,2.0133,0;.8707,2.5185,0;-5.3874,14.5075,0;-3.3875,14.5193,0;-4.3933,15.5134,0;.0062,5.0262,0;-.4326,-.2506,0;.8712,-.9993,0;2.6011,-1.0053,0;-5.6713,11.7422,0;-3.071,11.7576,0;-5.6812,13.2468,0;-3.0788,13.2621,0;-3.0364,4.7614,0;-.4338,1.2576,0;-3.0287,3.262,0;3.9121,-.2597,0;-4.7953,10.2505,0;-3.0633,10.2607,0;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;-.6236,6.092,0;-1.1287,6.9551,0;-.4446,6.7761,0;-2.8448,1.9447,0;-2.3435,1.0794,0;-3.0268,1.2614,0;.2547,3.4515,0;-.2453,2.5855,0;-3.114,7.5104,0;-2.1141,7.5163,0;-2.1884,8.7659,0;
Duplicates	CHEMBL112140_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112140_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112140_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112140_t0.sdf