CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195325 (2538026)

Formula C₂₄H₂₈F₃N₃O₆

MW 511.5

InChIKey RBWMYPKAPIYTJQ-LKHHGCNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 1.96

logP 2.3145

PSA 114.04

MR 127.056

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -339.39269

PM7_Total_Energy_ev -7052.88885

PM7_Electronic_Energy_ev -62731.81574

PM7_Dipole_Debye 3.77732

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.286

PM7_LUMO_Energy_ev -0.541

PM7_COSMO_Area_square_ang 449.78

PM7_COSMO_Volue_cubic_ang 590.95

PM7_Electron_Affinity_ev 0.541

PM7_Ionization_Energy_ev 9.286

PM7_Energy_Gap_ev 8.745

PM7_Global_Hardness_ev 4.3725

PM7_Global_Softness_ev 0.22870211549456831

PM7_Chemical_Potential_ev -4.9135

PM7_Electronigativity_ev 4.9135

PM7_Back_Donation_Energy_ev -1.093125

PM7_Electrophilicity_ev 2.760718381932533

OPENEYE_Name (1~{R},2~{S},5~{S})-~{N}-[(1~{S})-1-formyl-2-[(3~{S})-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[2-[4-(trifluoromethoxy)phenoxy]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

SMILES c1cc(ccc1OCC(=O)N2CC3C(C2C(=O)NC(C=O)CC4C(=O)NCC4)C3(C)C)OC(F)(F)F

Canonical_SMILES O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H]1N(C[C@H]2[C@@H]1C2(C)C)C(=O)COc1ccc(cc1)OC(F)(F)F

InChI 1/C24H28F3N3O6/c1-23(2)17-10-30(18(32)12-35-15-3-5-16(6-4-15)36-24(25,26)27)20(19(17)23)22(34)29-14(11-31)9-13-7-8-28-21(13)33/h3-6,11,13-14,17,19-20H,7-10,12H2,1-2H3,(H,28,33)(H,29,34)/f/h28-29H

InChI_3D 1S/C24H28F3N3O6/c1-23(2)17-10-30(18(32)12-35-15-3-5-16(6-4-15)36-24(25,26)27)20(19(17)23)22(34)29-14(11-31)9-13-7-8-28-21(13)33/h3-6,11,13-14,17,19-20H,7-10,12H2,1-2H3,(H,28,33)(H,29,34)/t13-,14-,17-,19-,20-/m0/s1

AuxInfo 1/1/N:19,20,1,2,3,4,11,12,22,13,8,21,14,23,5,6,16,10,17,15,7,9,18,24,34,35,36,25,27,26,29,31,28,30,32,33/E:(1,2)(3,4)(5,6)(25,26,27)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;s11;;s7s11;s9;s13;s15s16;s16s17;s18;s18;s10;s14;s8s22;;s7s12;s10s13s15;s9s23;d7;d8;d9;d10;s5s21;s6s24;s24;s24;s24;s1;s2;s3;s4;s8;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s25;s27;/rC:-2.0025,3.4627,0;-.5,2.5952,0;-1.4999,4.3332,0;.0026,3.4657,0;-1.5,2.5981,0;-.4948,4.3391,0;2.447,-7.6202,0;.2052,-4.537,0;1.2997,-2.4077,0;-1,0,0;3.1051,-6.1424,0;3.8505,-6.8114,0;.5879,.809,0;2.2374,-6.6425,0;.5879,-.809,0;1.5389,.5,0;1.5389,-.5,0;2.405,-.0001,0;3.53,1.3404,0;3.5297,-1.3408,0;-1.5,.866,0;1.5255,-5.0438,0;1.1188,-4.1302,0;-.1198,6.7207,0;3.4415,-7.729,0;;.712,-3.2167,0;1.777,-8.3625,0;.1007,-5.5315,0;2.2943,-2.5122,0;-1.5,-.866,0;-2,1.7321,0;.3802,5.8547,0;-.9858,6.2207,0;.7462,7.2207,0;-.6198,7.5867,0;-2.5025,3.4619,0;-.2506,2.1618,0;-1.7512,4.7655,0;.5026,3.4642,0;-.1993,-4.2431,0;3.4764,-5.8076,0;2.8112,-5.7379,0;4.2836,-7.0613,0;4.144,-6.4067,0;.1549,1.059,0;.7913,1.2658,0;1.762,-6.7974,0;.1549,-1.059,0;1.7423,.9568,0;1.7422,-.9568,0;3.147,1.6618,0;3.913,1.019,0;3.8514,1.7234,0;3.9128,-1.0194,0;3.1467,-1.6621,0;3.8511,-1.7238,0;-1.933,.616,0;-1.067,1.116,0;1.9823,-4.8404,0;1.0688,-5.2472,0;1.5755,-3.9269,0;3.6904,-8.1626,0;.2147,-3.1645,0;

Duplicates CHEMBL5195325

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195325.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195325.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195325.sdf

Formula	C₂₄H₂₈F₃N₃O₆
MW	511.5
InChIKey	RBWMYPKAPIYTJQ-LKHHGCNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	1.96
logP	2.3145
PSA	114.04
MR	127.056
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-339.39269
PM7_Total_Energy_ev	-7052.88885
PM7_Electronic_Energy_ev	-62731.81574
PM7_Dipole_Debye	3.77732
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.286
PM7_LUMO_Energy_ev	-0.541
PM7_COSMO_Area_square_ang	449.78
PM7_COSMO_Volue_cubic_ang	590.95
PM7_Electron_Affinity_ev	0.541
PM7_Ionization_Energy_ev	9.286
PM7_Energy_Gap_ev	8.745
PM7_Global_Hardness_ev	4.3725
PM7_Global_Softness_ev	0.22870211549456831
PM7_Chemical_Potential_ev	-4.9135
PM7_Electronigativity_ev	4.9135
PM7_Back_Donation_Energy_ev	-1.093125
PM7_Electrophilicity_ev	2.760718381932533
OPENEYE_Name	(1~{R},2~{S},5~{S})-~{N}-[(1~{S})-1-formyl-2-[(3~{S})-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[2-[4-(trifluoromethoxy)phenoxy]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILES	c1cc(ccc1OCC(=O)N2CC3C(C2C(=O)NC(C=O)CC4C(=O)NCC4)C3(C)C)OC(F)(F)F
Canonical_SMILES	O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H]1N(C[C@H]2[C@@H]1C2(C)C)C(=O)COc1ccc(cc1)OC(F)(F)F
InChI	1/C24H28F3N3O6/c1-23(2)17-10-30(18(32)12-35-15-3-5-16(6-4-15)36-24(25,26)27)20(19(17)23)22(34)29-14(11-31)9-13-7-8-28-21(13)33/h3-6,11,13-14,17,19-20H,7-10,12H2,1-2H3,(H,28,33)(H,29,34)/f/h28-29H
InChI_3D	1S/C24H28F3N3O6/c1-23(2)17-10-30(18(32)12-35-15-3-5-16(6-4-15)36-24(25,26)27)20(19(17)23)22(34)29-14(11-31)9-13-7-8-28-21(13)33/h3-6,11,13-14,17,19-20H,7-10,12H2,1-2H3,(H,28,33)(H,29,34)/t13-,14-,17-,19-,20-/m0/s1
AuxInfo	1/1/N:19,20,1,2,3,4,11,12,22,13,8,21,14,23,5,6,16,10,17,15,7,9,18,24,34,35,36,25,27,26,29,31,28,30,32,33/E:(1,2)(3,4)(5,6)(25,26,27)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;s11;;s7s11;s9;s13;s15s16;s16s17;s18;s18;s10;s14;s8s22;;s7s12;s10s13s15;s9s23;d7;d8;d9;d10;s5s21;s6s24;s24;s24;s24;s1;s2;s3;s4;s8;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s25;s27;/rC:-2.0025,3.4627,0;-.5,2.5952,0;-1.4999,4.3332,0;.0026,3.4657,0;-1.5,2.5981,0;-.4948,4.3391,0;2.447,-7.6202,0;.2052,-4.537,0;1.2997,-2.4077,0;-1,0,0;3.1051,-6.1424,0;3.8505,-6.8114,0;.5879,.809,0;2.2374,-6.6425,0;.5879,-.809,0;1.5389,.5,0;1.5389,-.5,0;2.405,-.0001,0;3.53,1.3404,0;3.5297,-1.3408,0;-1.5,.866,0;1.5255,-5.0438,0;1.1188,-4.1302,0;-.1198,6.7207,0;3.4415,-7.729,0;;.712,-3.2167,0;1.777,-8.3625,0;.1007,-5.5315,0;2.2943,-2.5122,0;-1.5,-.866,0;-2,1.7321,0;.3802,5.8547,0;-.9858,6.2207,0;.7462,7.2207,0;-.6198,7.5867,0;-2.5025,3.4619,0;-.2506,2.1618,0;-1.7512,4.7655,0;.5026,3.4642,0;-.1993,-4.2431,0;3.4764,-5.8076,0;2.8112,-5.7379,0;4.2836,-7.0613,0;4.144,-6.4067,0;.1549,1.059,0;.7913,1.2658,0;1.762,-6.7974,0;.1549,-1.059,0;1.7423,.9568,0;1.7422,-.9568,0;3.147,1.6618,0;3.913,1.019,0;3.8514,1.7234,0;3.9128,-1.0194,0;3.1467,-1.6621,0;3.8511,-1.7238,0;-1.933,.616,0;-1.067,1.116,0;1.9823,-4.8404,0;1.0688,-5.2472,0;1.5755,-3.9269,0;3.6904,-8.1626,0;.2147,-3.1645,0;
Duplicates	CHEMBL5195325
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195325.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195325.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195325.sdf