CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112140_t1 (13283)

Formula C₃₁H₂₇ClF₃N₃O₄

MW 598.02

InChIKey GZAMPYVMYSKESO-UHFFFAOYNA-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 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 6.18

logP 6.996

PSA 81.09

MR 156.199

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -210.59588

PM7_Total_Energy_ev -7574.76841

PM7_Electronic_Energy_ev -73192.78299

PM7_Dipole_Debye 4.11137

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.91

PM7_LUMO_Energy_ev -1.05

PM7_COSMO_Area_square_ang 492.24

PM7_COSMO_Volue_cubic_ang 686.53

PM7_Electron_Affinity_ev 1.05

PM7_Ionization_Energy_ev 8.91

PM7_Energy_Gap_ev 7.86

PM7_Global_Hardness_ev 3.93

PM7_Global_Softness_ev 0.2544529262086514

PM7_Chemical_Potential_ev -4.98

PM7_Electronigativity_ev 4.98

PM7_Back_Donation_Energy_ev -0.9825

PM7_Electrophilicity_ev 3.155267175572519

OPENEYE_Name (~{N}~{Z})-~{N}-[2-[2-chloro-4-methoxy-~{N}-methyl-3-[(2-methyl-8-quinolyl)oxymethyl]anilino]-2-oxo-ethylidene]-3-[4-(trifluoromethyl)phenyl]propanamide

SMILES c1cc2ccc(nc2c(c1)OCc3c(ccc(c3Cl)N(C(=O)C=NC(=O)CCc4ccc(cc4)C(F)(F)F)C)OC)C

Canonical_SMILES COc1ccc(c(c1COc1cccc2c1nc(C)cc2)Cl)N(C(=O)/C=NC(=O)CCc1ccc(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/h4-9,11-15,17H,10,16,18H2,1-3H3

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/h4-9,11-15,17H,10,16,18H2,1-3H3/b36-17-

AuxInfo 1/0/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)/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFFFClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d4;s5;;s1;d8;d3;s2s3;s4d5;s6d7;;d12;s8;s10d15;d9s16;s15d17;s11;s13;s22;s23;;s21;;;s15;s25;s14;s16d21;s24w30;s17s25s27;d24;d25;s18s28;s19s29;s31;s31;s31;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;/rC:;.8707,-.4993,0;2.6039,-.5053,0;-6.1032,-3.4533,0;-4.3682,-3.4635,0;-6.1091,-4.4585,0;-4.3741,-4.4687,0;-2.5934,4.5288,0;0,1.0089,0;-1.7244,5.0238,0;3.4805,-.0073,0;1.7371,0,0;-5.2327,-2.9609,0;-5.2446,-4.9713,0;-.8614,3.5185,0;1.7414,1.0089,0;-2.5963,3.5236,0;-.8584,4.5237,0;.8707,1.5185,0;-1.7303,3.0134,0;3.4848,1.0014,0;-5.2268,-1.961,0;-5.2209,-.961,0;-5.215,.039,0;-3.4712,2.0288,0;4.3535,1.4968,0;-4.3284,3.5338,0;.0099,6.0224,0;.0047,3.0185,0;-4.3402,1.5339,0;-5.2505,-5.9713,0;2.6125,1.5125,0;-4.3461,.5339,0;-3.4653,3.0287,0;-6.0781,.5441,0;-2.6081,1.5237,0;.0084,5.0224,0;.8707,2.5185,0;-6.2505,-5.9654,0;-4.2505,-5.9772,0;-5.2564,-6.9713,0;-1.7333,2.0134,0;-.4326,-.2506,0;.8712,-.9993,0;2.6011,-1.0053,0;-6.5343,-3.2001,0;-3.9341,-3.2155,0;-6.5443,-4.7046,0;-3.9418,-4.72,0;-3.0253,4.7807,0;-.4338,1.2576,0;-1.7229,5.5238,0;3.9121,-.2597,0;-4.7268,-1.9639,0;-5.7268,-1.958,0;-4.7209,-.9639,0;-5.7209,-.958,0;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;-4.0758,3.9654,0;-4.5809,3.1023,0;-4.7599,3.7864,0;-.4901,6.0231,0;.5099,6.0216,0;.0106,6.5224,0;.2547,3.4515,0;-.2453,2.5855,0;-4.7717,1.7864,0;

Duplicates CHEMBL112140_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112140_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112140_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112140_t1.sdf

Formula	C₃₁H₂₇ClF₃N₃O₄
MW	598.02
InChIKey	GZAMPYVMYSKESO-UHFFFAOYNA-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	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	6.18
logP	6.996
PSA	81.09
MR	156.199
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-210.59588
PM7_Total_Energy_ev	-7574.76841
PM7_Electronic_Energy_ev	-73192.78299
PM7_Dipole_Debye	4.11137
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.91
PM7_LUMO_Energy_ev	-1.05
PM7_COSMO_Area_square_ang	492.24
PM7_COSMO_Volue_cubic_ang	686.53
PM7_Electron_Affinity_ev	1.05
PM7_Ionization_Energy_ev	8.91
PM7_Energy_Gap_ev	7.86
PM7_Global_Hardness_ev	3.93
PM7_Global_Softness_ev	0.2544529262086514
PM7_Chemical_Potential_ev	-4.98
PM7_Electronigativity_ev	4.98
PM7_Back_Donation_Energy_ev	-0.9825
PM7_Electrophilicity_ev	3.155267175572519
OPENEYE_Name	(~{N}~{Z})-~{N}-[2-[2-chloro-4-methoxy-~{N}-methyl-3-[(2-methyl-8-quinolyl)oxymethyl]anilino]-2-oxo-ethylidene]-3-[4-(trifluoromethyl)phenyl]propanamide
SMILES	c1cc2ccc(nc2c(c1)OCc3c(ccc(c3Cl)N(C(=O)C=NC(=O)CCc4ccc(cc4)C(F)(F)F)C)OC)C
Canonical_SMILES	COc1ccc(c(c1COc1cccc2c1nc(C)cc2)Cl)N(C(=O)/C=NC(=O)CCc1ccc(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/h4-9,11-15,17H,10,16,18H2,1-3H3
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/h4-9,11-15,17H,10,16,18H2,1-3H3/b36-17-
AuxInfo	1/0/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)/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFFFClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d4;s5;;s1;d8;d3;s2s3;s4d5;s6d7;;d12;s8;s10d15;d9s16;s15d17;s11;s13;s22;s23;;s21;;;s15;s25;s14;s16d21;s24w30;s17s25s27;d24;d25;s18s28;s19s29;s31;s31;s31;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;/rC:;.8707,-.4993,0;2.6039,-.5053,0;-6.1032,-3.4533,0;-4.3682,-3.4635,0;-6.1091,-4.4585,0;-4.3741,-4.4687,0;-2.5934,4.5288,0;0,1.0089,0;-1.7244,5.0238,0;3.4805,-.0073,0;1.7371,0,0;-5.2327,-2.9609,0;-5.2446,-4.9713,0;-.8614,3.5185,0;1.7414,1.0089,0;-2.5963,3.5236,0;-.8584,4.5237,0;.8707,1.5185,0;-1.7303,3.0134,0;3.4848,1.0014,0;-5.2268,-1.961,0;-5.2209,-.961,0;-5.215,.039,0;-3.4712,2.0288,0;4.3535,1.4968,0;-4.3284,3.5338,0;.0099,6.0224,0;.0047,3.0185,0;-4.3402,1.5339,0;-5.2505,-5.9713,0;2.6125,1.5125,0;-4.3461,.5339,0;-3.4653,3.0287,0;-6.0781,.5441,0;-2.6081,1.5237,0;.0084,5.0224,0;.8707,2.5185,0;-6.2505,-5.9654,0;-4.2505,-5.9772,0;-5.2564,-6.9713,0;-1.7333,2.0134,0;-.4326,-.2506,0;.8712,-.9993,0;2.6011,-1.0053,0;-6.5343,-3.2001,0;-3.9341,-3.2155,0;-6.5443,-4.7046,0;-3.9418,-4.72,0;-3.0253,4.7807,0;-.4338,1.2576,0;-1.7229,5.5238,0;3.9121,-.2597,0;-4.7268,-1.9639,0;-5.7268,-1.958,0;-4.7209,-.9639,0;-5.7209,-.958,0;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;-4.0758,3.9654,0;-4.5809,3.1023,0;-4.7599,3.7864,0;-.4901,6.0231,0;.5099,6.0216,0;.0106,6.5224,0;.2547,3.4515,0;-.2453,2.5855,0;-4.7717,1.7864,0;
Duplicates	CHEMBL112140_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112140_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112140_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112140_t1.sdf