CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191761 (2534099)

Formula C₃₀H₂₈ClF₃N₄O₄

MW 601.03

InChIKey UNZKLNIYSLJUPJ-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 42

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.74

logP 4.3004

PSA 90.03

MR 158.229

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -249.41126

PM7_Total_Energy_ev -7653.36076

PM7_Electronic_Energy_ev -74753.76161

PM7_Dipole_Debye 6.09815

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.889

PM7_LUMO_Energy_ev -1.115

PM7_COSMO_Area_square_ang 507.89

PM7_COSMO_Volue_cubic_ang 692.6

PM7_Electron_Affinity_ev 1.115

PM7_Ionization_Energy_ev 8.889

PM7_Energy_Gap_ev 7.774

PM7_Global_Hardness_ev 3.887

PM7_Global_Softness_ev 0.2572678157962439

PM7_Chemical_Potential_ev -5.002

PM7_Electronigativity_ev 5.002

PM7_Back_Donation_Energy_ev -0.97175

PM7_Electrophilicity_ev 3.2184208901466427

OPENEYE_Name (2~{S})-~{N}-(4-chlorophenyl)-~{N}-methyl-2-[[2-[2-oxo-4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]acetyl]amino]-3-phenyl-propanamide

SMILES c1ccc(cc1)CC(C(=O)N(c2ccc(cc2)Cl)C)NC(=O)CN3C(=O)CN(CC3)C(=O)c4ccccc4C(F)(F)F

Canonical_SMILES O=C(CN1CCN(CC1=O)C(=O)c1ccccc1C(F)(F)F)N[C@H](C(=O)N(c1ccc(cc1)Cl)C)Cc1ccccc1

InChI 1/C30H28ClF3N4O4/c1-36(22-13-11-21(31)12-14-22)29(42)25(17-20-7-3-2-4-8-20)35-26(39)18-37-15-16-38(19-27(37)40)28(41)23-9-5-6-10-24(23)30(32,33)34/h2-14,25H,15-19H2,1H3,(H,35,39)/f/h35H

InChI_3D 1S/C30H28ClF3N4O4/c1-36(22-13-11-21(31)12-14-22)29(42)25(17-20-7-3-2-4-8-20)35-26(39)18-37-15-16-38(19-27(37)40)28(41)23-9-5-6-10-24(23)30(32,33)34/h2-14,25H,15-19H2,1H3,(H,35,39)/t25-/m0/s1

AuxInfo 1/1/N:26,1,3,4,2,5,7,8,6,9,12,13,10,11,24,25,27,28,23,15,18,17,14,16,29,21,19,20,22,30,42,39,40,41,33,34,31,32,37,35,36,38/E:(3,4)(7,8)(11,12)(13,14)(32,33,34)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFFFClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;;d10;s11;d6;d7s8;d9s14;s10d11;s12d13;;s14;;;s19;;s24;;s15;s21;s22s27;s16;s19s24s28;s20s23s25;s21s29;s17s22s26;d19;d20;d21;d22;s30;s30;s30;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s33;/rC:-4.009,-3.9976,0;4.1181,3.3824,0;-3.5115,-4.8651,0;-3.5115,-3.1301,0;4.1239,4.3824,0;3.252,2.8824,0;-2.5063,-4.8651,0;-2.5063,-3.1301,0;3.2549,4.8876,0;-.3737,-6.3763,0;1.1289,-7.2438,0;-.8763,-7.2468,0;.6263,-8.1143,0;2.3829,3.3876,0;-1.9986,-3.9976,0;2.38,4.3927,0;.6264,-6.3792,0;-.3788,-8.1202,0;;.8674,2.5126,0;.8674,-2.4976,0;1.0014,-3.9976,0;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;2.5014,-4.8636,0;-.9986,-3.9976,0;.8674,-1.4976,0;.0014,-3.9976,0;1.5154,4.8953,0;.8674,-.4976,0;.8674,1.5126,0;.0014,-2.9976,0;1.5014,-4.8636,0;-.8653,-.5012,0;.0014,3.0126,0;1.7334,-2.9976,0;1.5014,-3.1316,0;2.018,5.7598,0;1.0129,4.0307,0;.6509,5.3978,0;-.8788,-8.9863,0;-4.509,-3.9976,0;4.5503,3.1311,0;-3.7622,-5.2977,0;-3.7622,-2.6975,0;4.558,4.6305,0;3.2512,2.3824,0;-2.2576,-5.2988,0;-2.2576,-2.6964,0;3.2578,5.3876,0;-.623,-5.9429,0;1.6289,-7.243,0;-1.3763,-7.2453,0;.8776,-8.5466,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;1.9076,1.4743,0;2.227,.9173,0;2.5014,-5.3636,0;2.5014,-4.3636,0;3.0014,-4.8636,0;-.9986,-4.4976,0;-.9986,-3.4976,0;.3674,-1.4976,0;1.3674,-1.4976,0;.0014,-4.4976,0;-.4316,-2.7476,0;

Duplicates CHEMBL5191761

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191761.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191761.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191761.sdf

Formula	C₃₀H₂₈ClF₃N₄O₄
MW	601.03
InChIKey	UNZKLNIYSLJUPJ-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	42
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.74
logP	4.3004
PSA	90.03
MR	158.229
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-249.41126
PM7_Total_Energy_ev	-7653.36076
PM7_Electronic_Energy_ev	-74753.76161
PM7_Dipole_Debye	6.09815
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.889
PM7_LUMO_Energy_ev	-1.115
PM7_COSMO_Area_square_ang	507.89
PM7_COSMO_Volue_cubic_ang	692.6
PM7_Electron_Affinity_ev	1.115
PM7_Ionization_Energy_ev	8.889
PM7_Energy_Gap_ev	7.774
PM7_Global_Hardness_ev	3.887
PM7_Global_Softness_ev	0.2572678157962439
PM7_Chemical_Potential_ev	-5.002
PM7_Electronigativity_ev	5.002
PM7_Back_Donation_Energy_ev	-0.97175
PM7_Electrophilicity_ev	3.2184208901466427
OPENEYE_Name	(2~{S})-~{N}-(4-chlorophenyl)-~{N}-methyl-2-[[2-[2-oxo-4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]acetyl]amino]-3-phenyl-propanamide
SMILES	c1ccc(cc1)CC(C(=O)N(c2ccc(cc2)Cl)C)NC(=O)CN3C(=O)CN(CC3)C(=O)c4ccccc4C(F)(F)F
Canonical_SMILES	O=C(CN1CCN(CC1=O)C(=O)c1ccccc1C(F)(F)F)N[C@H](C(=O)N(c1ccc(cc1)Cl)C)Cc1ccccc1
InChI	1/C30H28ClF3N4O4/c1-36(22-13-11-21(31)12-14-22)29(42)25(17-20-7-3-2-4-8-20)35-26(39)18-37-15-16-38(19-27(37)40)28(41)23-9-5-6-10-24(23)30(32,33)34/h2-14,25H,15-19H2,1H3,(H,35,39)/f/h35H
InChI_3D	1S/C30H28ClF3N4O4/c1-36(22-13-11-21(31)12-14-22)29(42)25(17-20-7-3-2-4-8-20)35-26(39)18-37-15-16-38(19-27(37)40)28(41)23-9-5-6-10-24(23)30(32,33)34/h2-14,25H,15-19H2,1H3,(H,35,39)/t25-/m0/s1
AuxInfo	1/1/N:26,1,3,4,2,5,7,8,6,9,12,13,10,11,24,25,27,28,23,15,18,17,14,16,29,21,19,20,22,30,42,39,40,41,33,34,31,32,37,35,36,38/E:(3,4)(7,8)(11,12)(13,14)(32,33,34)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFFFClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;;d10;s11;d6;d7s8;d9s14;s10d11;s12d13;;s14;;;s19;;s24;;s15;s21;s22s27;s16;s19s24s28;s20s23s25;s21s29;s17s22s26;d19;d20;d21;d22;s30;s30;s30;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s33;/rC:-4.009,-3.9976,0;4.1181,3.3824,0;-3.5115,-4.8651,0;-3.5115,-3.1301,0;4.1239,4.3824,0;3.252,2.8824,0;-2.5063,-4.8651,0;-2.5063,-3.1301,0;3.2549,4.8876,0;-.3737,-6.3763,0;1.1289,-7.2438,0;-.8763,-7.2468,0;.6263,-8.1143,0;2.3829,3.3876,0;-1.9986,-3.9976,0;2.38,4.3927,0;.6264,-6.3792,0;-.3788,-8.1202,0;;.8674,2.5126,0;.8674,-2.4976,0;1.0014,-3.9976,0;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;2.5014,-4.8636,0;-.9986,-3.9976,0;.8674,-1.4976,0;.0014,-3.9976,0;1.5154,4.8953,0;.8674,-.4976,0;.8674,1.5126,0;.0014,-2.9976,0;1.5014,-4.8636,0;-.8653,-.5012,0;.0014,3.0126,0;1.7334,-2.9976,0;1.5014,-3.1316,0;2.018,5.7598,0;1.0129,4.0307,0;.6509,5.3978,0;-.8788,-8.9863,0;-4.509,-3.9976,0;4.5503,3.1311,0;-3.7622,-5.2977,0;-3.7622,-2.6975,0;4.558,4.6305,0;3.2512,2.3824,0;-2.2576,-5.2988,0;-2.2576,-2.6964,0;3.2578,5.3876,0;-.623,-5.9429,0;1.6289,-7.243,0;-1.3763,-7.2453,0;.8776,-8.5466,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;1.9076,1.4743,0;2.227,.9173,0;2.5014,-5.3636,0;2.5014,-4.3636,0;3.0014,-4.8636,0;-.9986,-4.4976,0;-.9986,-3.4976,0;.3674,-1.4976,0;1.3674,-1.4976,0;.0014,-4.4976,0;-.4316,-2.7476,0;
Duplicates	CHEMBL5191761
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191761.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191761.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191761.sdf