CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191638 (2533977)

Formula C₂₈H₃₀F₃N₅O₄

MW 557.58

InChIKey CJRYSMJZFNKLIF-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 75

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 9

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.98

logP 5.0724

PSA 89.05

MR 148.641

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -186.41288

PM7_Total_Energy_ev -7351.44001

PM7_Electronic_Energy_ev -66918.30113

PM7_Dipole_Debye 5.42116

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.112

PM7_LUMO_Energy_ev -0.868

PM7_COSMO_Area_square_ang 519.88

PM7_COSMO_Volue_cubic_ang 625.77

PM7_Electron_Affinity_ev 0.868

PM7_Ionization_Energy_ev 8.112

PM7_Energy_Gap_ev 7.244

PM7_Global_Hardness_ev 3.622

PM7_Global_Softness_ev 0.27609055770292656

PM7_Chemical_Potential_ev -4.49

PM7_Electronigativity_ev 4.49

PM7_Back_Donation_Energy_ev -0.9055

PM7_Electrophilicity_ev 2.783006626173385

OPENEYE_Name oxetan-3-yl (7~{S})-17-[[(1~{R})-1-[3-(difluoromethyl)-2-fluoro-phenyl]ethyl]amino]-15-methyl-10-oxa-2,5,14,16-tetrazatetracyclo[9.8.0.0^{2,7}.0^{13,18}]nonadeca-1(11),12,14,16,18-pentaene-5-carboxylate

SMILES c1cc(c(c(c1)C(F)F)F)C(C)Nc2c3cc4c(cc3nc(n2)C)OCCC5N4CCN(C5)C(=O)OC6COC6

Canonical_SMILES O=C(N1CCN2[C@H](C1)CCOc1c2cc2c(nc(nc2c1)C)N[C@@H](c1cccc(c1F)C(F)F)C)OC1COC1

InChI 1/C28H30F3N5O4/c1-15(19-4-3-5-20(25(19)29)26(30)31)32-27-21-10-23-24(11-22(21)33-16(2)34-27)39-9-6-17-12-35(7-8-36(17)23)28(37)40-18-13-38-14-18/h3-5,10-11,15,17-18,26H,6-9,12-14H2,1-2H3,(H,32,33,34)/f/h32H

InChI_3D 1S/C28H30F3N5O4/c1-15(19-4-3-5-20(25(19)29)26(30)31)32-27-21-10-23-24(11-22(21)33-16(2)34-27)39-9-6-17-12-35(7-8-36(17)23)28(37)40-18-13-38-14-18/h3-5,10-11,15,17-18,26H,6-9,12-14H2,1-2H3,(H,32,33,34)/t15-,17+/m1/s1

AuxInfo 1/1/N:26,25,1,2,3,16,18,17,20,4,5,19,21,22,27,14,23,24,7,8,6,9,10,11,12,28,13,15,38,39,40,33,29,30,32,31,34,36,35,37/E:(13,14)(30,31)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s2;d3;d5s6;s4;s5d10;d7s8;s6;;;;;s17;;s16;;;s16s19;s21s22;s14;;s7s26;s8;s9d14;d13s14;s10s17s23;s15s18s19;s13s27;d15;s11s20;s21s22;s15s24;s12;s28;s28;s1;s2;s3;s4;s5;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s28;s33;/rC:-8.8165,-5.6572,0;-7.8404,-5.4397,0;-9.1217,-6.6096,0;-2.0191,-5.7011,0;-.6663,-7.1742,0;-2.3187,-6.6552,0;-7.1627,-6.1821,0;-8.444,-7.3519,0;-1.6423,-7.3917,0;-1.0431,-5.4836,0;-.3666,-6.2201,0;-7.461,-7.1419,0;-3.2948,-6.8727,0;-2.918,-8.5633,0;-.8737,-1.4956,0;.9086,-4.37,0;-1.7524,-3.9911,0;-1.7473,-2.9911,0;-.0153,-3,0;1.1985,-5.3271,0;.0051,.9999,0;.9999,-.0051,0;-.0204,-3.9999,0;;-3.2176,-9.5174,0;-5.237,-6.7774,0;-5.4546,-5.8014,0;-8.7492,-8.3042,0;-1.9419,-8.3458,0;-3.5944,-7.8268,0;-.889,-4.4955,0;-.8788,-2.4956,0;-4.4785,-5.5838,0;-1.7371,-.9912,0;.6309,-6.1505,0;1.005,.9948,0;-.0051,-1,0;-6.7867,-7.8804,0;-7.7969,-8.6094,0;-9.7015,-7.9989,0;-9.1536,-5.288,0;-7.6899,-4.9629,0;-9.6102,-6.7162,0;-2.3573,-5.3329,0;-.328,-7.5424,0;.9856,-3.876,0;1.4074,-4.3352,0;-1.9258,-4.4601,0;-2.2444,-3.9018,0;-2.2402,-3.0754,0;-1.9159,-2.5204,0;.1581,-2.531,0;.4767,-3.0893,0;1.6328,-5.0793,0;1.5367,-5.6954,0;-.4949,1.0025,0;.0077,1.4999,0;1.4999,-.0077,0;.9973,-.5051,0;.0144,-4.4987,0;-.5,.0026,0;-2.7406,-9.6672,0;-3.6946,-9.3675,0;-3.3674,-9.9944,0;-5.725,-6.8862,0;-4.749,-6.6687,0;-5.1283,-7.2655,0;-5.5633,-5.3134,0;-8.9018,-8.7803,0;-4.3287,-5.1068,0;

Duplicates CHEMBL5191638

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191638.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191638.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191638.sdf

Formula	C₂₈H₃₀F₃N₅O₄
MW	557.58
InChIKey	CJRYSMJZFNKLIF-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	75
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	9
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.98
logP	5.0724
PSA	89.05
MR	148.641
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-186.41288
PM7_Total_Energy_ev	-7351.44001
PM7_Electronic_Energy_ev	-66918.30113
PM7_Dipole_Debye	5.42116
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.112
PM7_LUMO_Energy_ev	-0.868
PM7_COSMO_Area_square_ang	519.88
PM7_COSMO_Volue_cubic_ang	625.77
PM7_Electron_Affinity_ev	0.868
PM7_Ionization_Energy_ev	8.112
PM7_Energy_Gap_ev	7.244
PM7_Global_Hardness_ev	3.622
PM7_Global_Softness_ev	0.27609055770292656
PM7_Chemical_Potential_ev	-4.49
PM7_Electronigativity_ev	4.49
PM7_Back_Donation_Energy_ev	-0.9055
PM7_Electrophilicity_ev	2.783006626173385
OPENEYE_Name	oxetan-3-yl (7~{S})-17-[[(1~{R})-1-[3-(difluoromethyl)-2-fluoro-phenyl]ethyl]amino]-15-methyl-10-oxa-2,5,14,16-tetrazatetracyclo[9.8.0.0^{2,7}.0^{13,18}]nonadeca-1(11),12,14,16,18-pentaene-5-carboxylate
SMILES	c1cc(c(c(c1)C(F)F)F)C(C)Nc2c3cc4c(cc3nc(n2)C)OCCC5N4CCN(C5)C(=O)OC6COC6
Canonical_SMILES	O=C(N1CCN2[C@H](C1)CCOc1c2cc2c(nc(nc2c1)C)N[C@@H](c1cccc(c1F)C(F)F)C)OC1COC1
InChI	1/C28H30F3N5O4/c1-15(19-4-3-5-20(25(19)29)26(30)31)32-27-21-10-23-24(11-22(21)33-16(2)34-27)39-9-6-17-12-35(7-8-36(17)23)28(37)40-18-13-38-14-18/h3-5,10-11,15,17-18,26H,6-9,12-14H2,1-2H3,(H,32,33,34)/f/h32H
InChI_3D	1S/C28H30F3N5O4/c1-15(19-4-3-5-20(25(19)29)26(30)31)32-27-21-10-23-24(11-22(21)33-16(2)34-27)39-9-6-17-12-35(7-8-36(17)23)28(37)40-18-13-38-14-18/h3-5,10-11,15,17-18,26H,6-9,12-14H2,1-2H3,(H,32,33,34)/t15-,17+/m1/s1
AuxInfo	1/1/N:26,25,1,2,3,16,18,17,20,4,5,19,21,22,27,14,23,24,7,8,6,9,10,11,12,28,13,15,38,39,40,33,29,30,32,31,34,36,35,37/E:(13,14)(30,31)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s2;d3;d5s6;s4;s5d10;d7s8;s6;;;;;s17;;s16;;;s16s19;s21s22;s14;;s7s26;s8;s9d14;d13s14;s10s17s23;s15s18s19;s13s27;d15;s11s20;s21s22;s15s24;s12;s28;s28;s1;s2;s3;s4;s5;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s28;s33;/rC:-8.8165,-5.6572,0;-7.8404,-5.4397,0;-9.1217,-6.6096,0;-2.0191,-5.7011,0;-.6663,-7.1742,0;-2.3187,-6.6552,0;-7.1627,-6.1821,0;-8.444,-7.3519,0;-1.6423,-7.3917,0;-1.0431,-5.4836,0;-.3666,-6.2201,0;-7.461,-7.1419,0;-3.2948,-6.8727,0;-2.918,-8.5633,0;-.8737,-1.4956,0;.9086,-4.37,0;-1.7524,-3.9911,0;-1.7473,-2.9911,0;-.0153,-3,0;1.1985,-5.3271,0;.0051,.9999,0;.9999,-.0051,0;-.0204,-3.9999,0;;-3.2176,-9.5174,0;-5.237,-6.7774,0;-5.4546,-5.8014,0;-8.7492,-8.3042,0;-1.9419,-8.3458,0;-3.5944,-7.8268,0;-.889,-4.4955,0;-.8788,-2.4956,0;-4.4785,-5.5838,0;-1.7371,-.9912,0;.6309,-6.1505,0;1.005,.9948,0;-.0051,-1,0;-6.7867,-7.8804,0;-7.7969,-8.6094,0;-9.7015,-7.9989,0;-9.1536,-5.288,0;-7.6899,-4.9629,0;-9.6102,-6.7162,0;-2.3573,-5.3329,0;-.328,-7.5424,0;.9856,-3.876,0;1.4074,-4.3352,0;-1.9258,-4.4601,0;-2.2444,-3.9018,0;-2.2402,-3.0754,0;-1.9159,-2.5204,0;.1581,-2.531,0;.4767,-3.0893,0;1.6328,-5.0793,0;1.5367,-5.6954,0;-.4949,1.0025,0;.0077,1.4999,0;1.4999,-.0077,0;.9973,-.5051,0;.0144,-4.4987,0;-.5,.0026,0;-2.7406,-9.6672,0;-3.6946,-9.3675,0;-3.3674,-9.9944,0;-5.725,-6.8862,0;-4.749,-6.6687,0;-5.1283,-7.2655,0;-5.5633,-5.3134,0;-8.9018,-8.7803,0;-4.3287,-5.1068,0;
Duplicates	CHEMBL5191638
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191638.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191638.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191638.sdf