CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195849_p7 (2538583)

Formula C₂₈H₃₃F₃N₅O₂

MW 528.6

InChIKey PLPOLEHZPGJMOX-STCBZDRSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 38

Number_Rings 6

Number_Bonds 76

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.1

logP 5.3976

PSA 63.95

MR 147.929

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.1487

PM7_Total_Energy_ev -6794.47947

PM7_Electronic_Energy_ev -62912.94645

PM7_Dipole_Debye 28.41454

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.748

PM7_LUMO_Energy_ev -4.035

PM7_COSMO_Area_square_ang 505.52

PM7_COSMO_Volue_cubic_ang 619.86

PM7_Electron_Affinity_ev 4.035

PM7_Ionization_Energy_ev 10.748

PM7_Energy_Gap_ev 6.713

PM7_Global_Hardness_ev 3.3565

PM7_Global_Softness_ev 0.29792939073439595

PM7_Chemical_Potential_ev -7.3915

PM7_Electronigativity_ev 7.3915

PM7_Back_Donation_Energy_ev -0.839125

PM7_Electrophilicity_ev 8.138577722329808

OPENEYE_Name (2~{R},5~{R},7~{S})-~{N}-[(1~{R})-1-[3-(difluoromethyl)-2-fluoro-phenyl]ethyl]-15-methyl-5-(oxetan-3-ylmethyl)-10-oxa-2,14,16-triaza-5-azoniatetracyclo[9.8.0.0^{2,7}.0^{13,18}]nonadeca-1(11),12,14,16,18-pentaen-17-amine

SMILES c1cc(c(c(c1)C(F)F)F)C(C)Nc2c3cc4c(cc3nc(n2)C)OCCC5N4CC[NH+](C5)CC6COC6

Canonical_SMILES Cc1nc(N[C@@H](c2cccc(c2F)C(F)F)C)c2c(n1)cc1c(c2)N2CC[N@H+](C[C@@H]2CCO1)CC1COC1

InChI 1/C28H32F3N5O2/c1-16(20-4-3-5-21(26(20)29)27(30)31)32-28-22-10-24-25(11-23(22)33-17(2)34-28)38-9-6-19-13-35(7-8-36(19)24)12-18-14-37-15-18/h3-5,10-11,16,18-19,27H,6-9,12-15H2,1-2H3,(H,32,33,34)/p+1/fC28H33F3N5O2/h32,35H/q+1

InChI_3D 1S/C28H32F3N5O2/c1-16(20-4-3-5-21(26(20)29)27(30)31)32-28-22-10-24-25(11-23(22)33-17(2)34-28)38-9-6-19-13-35(7-8-36(19)24)12-18-14-37-15-18/h3-5,10-11,16,18-19,27H,6-9,12-15H2,1-2H3,(H,32,33,34)/p+1/t16-,19+/m1/s1

AuxInfo 1/1/N:25,24,1,2,3,15,17,16,19,4,5,26,18,20,21,27,14,22,23,7,8,6,9,10,11,12,28,13,36,37,38,33,29,30,32,31,35,34/E:(14,15)(30,31)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s2;d3;d5s6;s4;s5d10;d7s8;s6;;;;s16;;s15;;;s20s21;s15s18;s14;;s22;s7s25;s8;s9d14;d13s14;s10s16s23;s17s18s26;s13s27;s11s19;s20s21;s12;s28;s28;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s28;s33;s32;/rC:-8.1308,-.8197,0;-7.2433,-1.2805,0;-8.9768,-1.353,0;-2.9519,-5.2226,0;-2.8624,-7.2206,0;-3.7947,-5.7608,0;-7.2013,-2.2848,0;-8.9347,-2.3573,0;-3.7499,-6.7598,0;-2.0644,-5.6833,0;-2.0196,-6.6823,0;-8.0468,-2.8283,0;-4.6822,-5.3001,0;-5.4803,-6.8373,0;.1465,-6.0848,0;-1.6484,-4.084,0;-1.0018,-3.3213,0;.3194,-4.4414,0;-.2467,-7.0043,0;.0051,.9999,0;.9999,-.0051,0;;-.3273,-5.2041,0;-6.9551,-7.7793,0;-6.1088,-3.9786,0;-.0089,-1.75,0;-5.6481,-3.0911,0;-9.7807,-2.8906,0;-4.5927,-7.2981,0;-5.525,-5.8383,0;-1.3112,-5.0255,0;-.0179,-3.5,0;-4.7605,-3.5518,0;-1.2107,-7.2702,0;1.005,.9948,0;-8.005,-3.8274,0;-9.2474,-3.7365,0;-10.3139,-2.0447,0;-8.1517,-.3201,0;-6.8215,-1.012,0;-9.4195,-1.1207,0;-2.9743,-4.7231,0;-2.84,-7.7201,0;.523,-5.7559,0;.5509,-6.3787,0;-2.0827,-4.3318,0;-1.9679,-3.6994,0;-1.4335,-3.0691,0;-.8284,-2.8523,0;.7537,-4.1936,0;.6388,-4.826,0;.2453,-7.0936,0;-.2243,-7.5038,0;-.4949,1.0025,0;.0077,1.4999,0;1.4999,-.0077,0;.9973,-.5051,0;-.5,.0026,0;-.6213,-5.6086,0;-6.686,-8.2007,0;-7.2242,-7.3579,0;-7.3765,-8.0484,0;-5.665,-4.209,0;-6.5526,-3.7483,0;-6.3392,-4.4224,0;.4911,-1.7525,0;-.5089,-1.7474,0;-5.4177,-2.6473,0;-10.2036,-3.1572,0;-4.3391,-3.2827,0;.475,-3.4156,0;

Duplicates CHEMBL5195849_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195849_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195849_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195849_p7.sdf

Formula	C₂₈H₃₃F₃N₅O₂
MW	528.6
InChIKey	PLPOLEHZPGJMOX-STCBZDRSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	38
Number_Rings	6
Number_Bonds	76
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.1
logP	5.3976
PSA	63.95
MR	147.929
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.1487
PM7_Total_Energy_ev	-6794.47947
PM7_Electronic_Energy_ev	-62912.94645
PM7_Dipole_Debye	28.41454
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.748
PM7_LUMO_Energy_ev	-4.035
PM7_COSMO_Area_square_ang	505.52
PM7_COSMO_Volue_cubic_ang	619.86
PM7_Electron_Affinity_ev	4.035
PM7_Ionization_Energy_ev	10.748
PM7_Energy_Gap_ev	6.713
PM7_Global_Hardness_ev	3.3565
PM7_Global_Softness_ev	0.29792939073439595
PM7_Chemical_Potential_ev	-7.3915
PM7_Electronigativity_ev	7.3915
PM7_Back_Donation_Energy_ev	-0.839125
PM7_Electrophilicity_ev	8.138577722329808
OPENEYE_Name	(2~{R},5~{R},7~{S})-~{N}-[(1~{R})-1-[3-(difluoromethyl)-2-fluoro-phenyl]ethyl]-15-methyl-5-(oxetan-3-ylmethyl)-10-oxa-2,14,16-triaza-5-azoniatetracyclo[9.8.0.0^{2,7}.0^{13,18}]nonadeca-1(11),12,14,16,18-pentaen-17-amine
SMILES	c1cc(c(c(c1)C(F)F)F)C(C)Nc2c3cc4c(cc3nc(n2)C)OCCC5N4CC[NH+](C5)CC6COC6
Canonical_SMILES	Cc1nc(N[C@@H](c2cccc(c2F)C(F)F)C)c2c(n1)cc1c(c2)N2CC[N@H+](C[C@@H]2CCO1)CC1COC1
InChI	1/C28H32F3N5O2/c1-16(20-4-3-5-21(26(20)29)27(30)31)32-28-22-10-24-25(11-23(22)33-17(2)34-28)38-9-6-19-13-35(7-8-36(19)24)12-18-14-37-15-18/h3-5,10-11,16,18-19,27H,6-9,12-15H2,1-2H3,(H,32,33,34)/p+1/fC28H33F3N5O2/h32,35H/q+1
InChI_3D	1S/C28H32F3N5O2/c1-16(20-4-3-5-21(26(20)29)27(30)31)32-28-22-10-24-25(11-23(22)33-17(2)34-28)38-9-6-19-13-35(7-8-36(19)24)12-18-14-37-15-18/h3-5,10-11,16,18-19,27H,6-9,12-15H2,1-2H3,(H,32,33,34)/p+1/t16-,19+/m1/s1
AuxInfo	1/1/N:25,24,1,2,3,15,17,16,19,4,5,26,18,20,21,27,14,22,23,7,8,6,9,10,11,12,28,13,36,37,38,33,29,30,32,31,35,34/E:(14,15)(30,31)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s2;d3;d5s6;s4;s5d10;d7s8;s6;;;;s16;;s15;;;s20s21;s15s18;s14;;s22;s7s25;s8;s9d14;d13s14;s10s16s23;s17s18s26;s13s27;s11s19;s20s21;s12;s28;s28;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s28;s33;s32;/rC:-8.1308,-.8197,0;-7.2433,-1.2805,0;-8.9768,-1.353,0;-2.9519,-5.2226,0;-2.8624,-7.2206,0;-3.7947,-5.7608,0;-7.2013,-2.2848,0;-8.9347,-2.3573,0;-3.7499,-6.7598,0;-2.0644,-5.6833,0;-2.0196,-6.6823,0;-8.0468,-2.8283,0;-4.6822,-5.3001,0;-5.4803,-6.8373,0;.1465,-6.0848,0;-1.6484,-4.084,0;-1.0018,-3.3213,0;.3194,-4.4414,0;-.2467,-7.0043,0;.0051,.9999,0;.9999,-.0051,0;;-.3273,-5.2041,0;-6.9551,-7.7793,0;-6.1088,-3.9786,0;-.0089,-1.75,0;-5.6481,-3.0911,0;-9.7807,-2.8906,0;-4.5927,-7.2981,0;-5.525,-5.8383,0;-1.3112,-5.0255,0;-.0179,-3.5,0;-4.7605,-3.5518,0;-1.2107,-7.2702,0;1.005,.9948,0;-8.005,-3.8274,0;-9.2474,-3.7365,0;-10.3139,-2.0447,0;-8.1517,-.3201,0;-6.8215,-1.012,0;-9.4195,-1.1207,0;-2.9743,-4.7231,0;-2.84,-7.7201,0;.523,-5.7559,0;.5509,-6.3787,0;-2.0827,-4.3318,0;-1.9679,-3.6994,0;-1.4335,-3.0691,0;-.8284,-2.8523,0;.7537,-4.1936,0;.6388,-4.826,0;.2453,-7.0936,0;-.2243,-7.5038,0;-.4949,1.0025,0;.0077,1.4999,0;1.4999,-.0077,0;.9973,-.5051,0;-.5,.0026,0;-.6213,-5.6086,0;-6.686,-8.2007,0;-7.2242,-7.3579,0;-7.3765,-8.0484,0;-5.665,-4.209,0;-6.5526,-3.7483,0;-6.3392,-4.4224,0;.4911,-1.7525,0;-.5089,-1.7474,0;-5.4177,-2.6473,0;-10.2036,-3.1572,0;-4.3391,-3.2827,0;.475,-3.4156,0;
Duplicates	CHEMBL5195849_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195849_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195849_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195849_p7.sdf