CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103979 (4097)

Formula C₃₁H₂₉F₆N₃O₃

MW 605.59

InChIKey YHCHWIBLFNSJRN-ZEAXPUFNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 43

Number_Rings 4

Number_Bonds 75

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.27

logP 6.6215

PSA 78.51

MR 151.737

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -366.67076

PM7_Total_Energy_ev -8438.96521

PM7_Electronic_Energy_ev -79350.65085

PM7_Dipole_Debye 5.54336

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.838

PM7_LUMO_Energy_ev -1.423

PM7_COSMO_Area_square_ang 534.45

PM7_COSMO_Volue_cubic_ang 690.63

PM7_Electron_Affinity_ev 1.423

PM7_Ionization_Energy_ev 8.838

PM7_Energy_Gap_ev 7.415

PM7_Global_Hardness_ev 3.7075

PM7_Global_Softness_ev 0.26972353337828725

PM7_Chemical_Potential_ev -5.1305

PM7_Electronigativity_ev 5.1305

PM7_Back_Donation_Energy_ev -0.926875

PM7_Electrophilicity_ev 3.549835502360081

OPENEYE_Name ~{N}-methyl-~{N}-[(~{E},1~{R})-1-(2-naphthylmethyl)-4-oxo-4-[[(3~{R})-2-oxoazepan-3-yl]amino]but-2-enyl]-3,5-bis(trifluoromethyl)benzamide

SMILES c1ccc2cc(ccc2c1)CC(C=CC(=O)NC3C(=O)NCCCC3)N(C(=O)c4cc(cc(c4)C(F)(F)F)C(F)(F)F)C

Canonical_SMILES O=C(N[C@@H]1CCCCNC1=O)/C=C/[C@H](N(C(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C)Cc1ccc2c(c1)cccc2

InChI 1/C31H29F6N3O3/c1-40(29(43)22-16-23(30(32,33)34)18-24(17-22)31(35,36)37)25(15-19-9-10-20-6-2-3-7-21(20)14-19)11-12-27(41)39-26-8-4-5-13-38-28(26)42/h2-3,6-7,9-12,14,16-18,25-26H,4-5,8,13,15H2,1H3,(H,38,42)(H,39,41)/f/h38-39H

InChI_3D 1S/C31H29F6N3O3/c1-40(29(43)22-16-23(30(32,33)34)18-24(17-22)31(35,36)37)25(15-19-9-10-20-6-2-3-7-21(20)14-19)11-12-27(41)39-26-8-4-5-13-38-28(26)42/h2-3,6-7,9-12,14,16-18,25-26H,4-5,8,13,15H2,1H3,(H,38,42)(H,39,41)/b12-11+/t25-,26+/m0/s1

AuxInfo 1/1/N:27,1,2,22,23,3,4,24,6,5,19,18,25,7,28,8,9,10,14,11,12,13,15,16,29,26,21,17,20,30,31,38,39,40,41,42,43,32,33,34,37,35,36/E:(16,17)(23,24)(30,31)(32,33,34,35,36,37)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;;d3s5;d4s7s11;d8s9;s6d7;s8d10;d9s10;;;w18;s13;s18;;s22;s22;s23;s17s24;;s14;s19s28;s15;s16;s17s25;s21s26;s20s27s29;d17;d20;d21;s30;s30;s30;s31;s31;s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s19;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s29;s32;s33;/rC:-8.9344,1.7412,0;-7.9944,2.0988,0;-9.091,.753,0;-7.2112,1.4682,0;-8.4748,-.8698,0;-7.6967,-1.5057,0;-6.5959,-.1522,0;-1.7154,-5.2513,0;-.6178,-3.9075,0;-.0027,-5.5298,0;-8.3167,.1176,0;-7.3772,.4765,0;-1.5577,-4.2638,0;-6.7572,-1.1469,0;-.9426,-5.8861,0;.1645,-4.5387,0;-1.3907,1.7794,0;-4.3491,-1.1733,0;-3.9933,-2.1078,0;-2.9147,-3.1588,0;-3.7177,-.3978,0;;.6361,.776,0;-1.0058,.0072,0;.4188,1.7552,0;-1.6255,.8001,0;-4.0084,-4.5019,0;-5.4002,-2.2519,0;-4.6247,-2.8833,0;-1.1046,-6.8729,0;1.0995,-4.1842,0;-.484,2.2012,0;-2.7305,-.5569,0;-3.8493,-3.5147,0;-2.1649,2.4123,0;-2.7556,-2.1716,0;-4.0736,.5367,0;-.1178,-7.0349,0;-2.0914,-6.711,0;-1.2666,-7.8597,0;.745,-3.2491,0;1.454,-5.1192,0;2.0346,-3.8297,0;-9.3225,2.0564,0;-7.9162,2.5926,0;-9.5584,.5753,0;-6.7439,1.646,0;-8.9421,-1.0476,0;-7.7764,-1.9993,0;-6.129,.0268,0;-2.1829,-5.4286,0;-.539,-3.4137,0;.3836,-5.8472,0;-4.8428,-1.0937,0;-3.4997,-2.1874,0;.448,-.222,0;-.1158,-.4864,0;1.0884,.9891,0;.9435,.3817,0;-.8985,-.4811,0;-1.4582,-.2057,0;.5343,2.2417,0;.9188,1.7515,0;-2.0737,1.0218,0;-3.5147,-4.5815,0;-4.502,-4.4224,0;-4.0879,-4.9956,0;-5.0845,-1.8641,0;-5.7159,-2.6396,0;-4.9404,-3.271,0;-.4781,2.7012,0;-2.5525,-1.0242,0;

Duplicates CHEMBL103979

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103979.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103979.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103979.sdf

Formula	C₃₁H₂₉F₆N₃O₃
MW	605.59
InChIKey	YHCHWIBLFNSJRN-ZEAXPUFNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	43
Number_Rings	4
Number_Bonds	75
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.27
logP	6.6215
PSA	78.51
MR	151.737
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-366.67076
PM7_Total_Energy_ev	-8438.96521
PM7_Electronic_Energy_ev	-79350.65085
PM7_Dipole_Debye	5.54336
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.838
PM7_LUMO_Energy_ev	-1.423
PM7_COSMO_Area_square_ang	534.45
PM7_COSMO_Volue_cubic_ang	690.63
PM7_Electron_Affinity_ev	1.423
PM7_Ionization_Energy_ev	8.838
PM7_Energy_Gap_ev	7.415
PM7_Global_Hardness_ev	3.7075
PM7_Global_Softness_ev	0.26972353337828725
PM7_Chemical_Potential_ev	-5.1305
PM7_Electronigativity_ev	5.1305
PM7_Back_Donation_Energy_ev	-0.926875
PM7_Electrophilicity_ev	3.549835502360081
OPENEYE_Name	~{N}-methyl-~{N}-[(~{E},1~{R})-1-(2-naphthylmethyl)-4-oxo-4-[[(3~{R})-2-oxoazepan-3-yl]amino]but-2-enyl]-3,5-bis(trifluoromethyl)benzamide
SMILES	c1ccc2cc(ccc2c1)CC(C=CC(=O)NC3C(=O)NCCCC3)N(C(=O)c4cc(cc(c4)C(F)(F)F)C(F)(F)F)C
Canonical_SMILES	O=C(N[C@@H]1CCCCNC1=O)/C=C/[C@H](N(C(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C)Cc1ccc2c(c1)cccc2
InChI	1/C31H29F6N3O3/c1-40(29(43)22-16-23(30(32,33)34)18-24(17-22)31(35,36)37)25(15-19-9-10-20-6-2-3-7-21(20)14-19)11-12-27(41)39-26-8-4-5-13-38-28(26)42/h2-3,6-7,9-12,14,16-18,25-26H,4-5,8,13,15H2,1H3,(H,38,42)(H,39,41)/f/h38-39H
InChI_3D	1S/C31H29F6N3O3/c1-40(29(43)22-16-23(30(32,33)34)18-24(17-22)31(35,36)37)25(15-19-9-10-20-6-2-3-7-21(20)14-19)11-12-27(41)39-26-8-4-5-13-38-28(26)42/h2-3,6-7,9-12,14,16-18,25-26H,4-5,8,13,15H2,1H3,(H,38,42)(H,39,41)/b12-11+/t25-,26+/m0/s1
AuxInfo	1/1/N:27,1,2,22,23,3,4,24,6,5,19,18,25,7,28,8,9,10,14,11,12,13,15,16,29,26,21,17,20,30,31,38,39,40,41,42,43,32,33,34,37,35,36/E:(16,17)(23,24)(30,31)(32,33,34,35,36,37)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;;d3s5;d4s7s11;d8s9;s6d7;s8d10;d9s10;;;w18;s13;s18;;s22;s22;s23;s17s24;;s14;s19s28;s15;s16;s17s25;s21s26;s20s27s29;d17;d20;d21;s30;s30;s30;s31;s31;s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s19;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s29;s32;s33;/rC:-8.9344,1.7412,0;-7.9944,2.0988,0;-9.091,.753,0;-7.2112,1.4682,0;-8.4748,-.8698,0;-7.6967,-1.5057,0;-6.5959,-.1522,0;-1.7154,-5.2513,0;-.6178,-3.9075,0;-.0027,-5.5298,0;-8.3167,.1176,0;-7.3772,.4765,0;-1.5577,-4.2638,0;-6.7572,-1.1469,0;-.9426,-5.8861,0;.1645,-4.5387,0;-1.3907,1.7794,0;-4.3491,-1.1733,0;-3.9933,-2.1078,0;-2.9147,-3.1588,0;-3.7177,-.3978,0;;.6361,.776,0;-1.0058,.0072,0;.4188,1.7552,0;-1.6255,.8001,0;-4.0084,-4.5019,0;-5.4002,-2.2519,0;-4.6247,-2.8833,0;-1.1046,-6.8729,0;1.0995,-4.1842,0;-.484,2.2012,0;-2.7305,-.5569,0;-3.8493,-3.5147,0;-2.1649,2.4123,0;-2.7556,-2.1716,0;-4.0736,.5367,0;-.1178,-7.0349,0;-2.0914,-6.711,0;-1.2666,-7.8597,0;.745,-3.2491,0;1.454,-5.1192,0;2.0346,-3.8297,0;-9.3225,2.0564,0;-7.9162,2.5926,0;-9.5584,.5753,0;-6.7439,1.646,0;-8.9421,-1.0476,0;-7.7764,-1.9993,0;-6.129,.0268,0;-2.1829,-5.4286,0;-.539,-3.4137,0;.3836,-5.8472,0;-4.8428,-1.0937,0;-3.4997,-2.1874,0;.448,-.222,0;-.1158,-.4864,0;1.0884,.9891,0;.9435,.3817,0;-.8985,-.4811,0;-1.4582,-.2057,0;.5343,2.2417,0;.9188,1.7515,0;-2.0737,1.0218,0;-3.5147,-4.5815,0;-4.502,-4.4224,0;-4.0879,-4.9956,0;-5.0845,-1.8641,0;-5.7159,-2.6396,0;-4.9404,-3.271,0;-.4781,2.7012,0;-2.5525,-1.0242,0;
Duplicates	CHEMBL103979
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103979.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103979.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103979.sdf