CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193498_p0 (2535999)

Formula C₂₈H₃₂F₃N₅O₂

MW 527.59

InChIKey ZNYIZCRXODFSAX-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 38

Number_Rings 6

Number_Bonds 75

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.38

logP 5.3259

PSA 62.75

MR 146.967

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.44425

PM7_Total_Energy_ev -6788.34913

PM7_Electronic_Energy_ev -62532.99738

PM7_Dipole_Debye 6.85575

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.057

PM7_LUMO_Energy_ev -0.783

PM7_COSMO_Area_square_ang 501.28

PM7_COSMO_Volue_cubic_ang 604.96

PM7_Electron_Affinity_ev 0.783

PM7_Ionization_Energy_ev 8.057

PM7_Energy_Gap_ev 7.274

PM7_Global_Hardness_ev 3.637

PM7_Global_Softness_ev 0.27495188342040144

PM7_Chemical_Potential_ev -4.42

PM7_Electronigativity_ev 4.42

PM7_Back_Donation_Energy_ev -0.90925

PM7_Electrophilicity_ev 2.6857849876271653

OPENEYE_Name (2~{R},5~{R},7~{S})-~{N}-[(1~{R})-1-[3-(difluoromethyl)-2-fluoro-phenyl]ethyl]-15-methyl-5-[(3~{S})-tetrahydrofuran-3-yl]-10-oxa-2,5,14,16-tetrazatetracyclo[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)OCCC5N4CCN(C5)C6CCOC6

Canonical_SMILES Cc1nc(N[C@@H](c2cccc(c2F)C(F)F)C)c2c(n1)cc1c(c2)N2CCN(C[C@@H]2CCO1)[C@@H]1COCC1

InChI 1/C28H32F3N5O2/c1-16(20-4-3-5-21(26(20)29)27(30)31)32-28-22-12-24-25(13-23(22)33-17(2)34-28)38-11-7-18-14-35(8-9-36(18)24)19-6-10-37-15-19/h3-5,12-13,16,18-19,27H,6-11,14-15H2,1-2H3,(H,32,33,34)/f/h32H

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

AuxInfo 1/1/N:26,25,1,2,3,16,15,18,17,21,20,4,5,19,22,27,14,23,24,7,8,6,9,10,11,12,28,13,36,37,38,33,29,30,32,31,35,34/E:(30,31)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s2;d3;d5s6;s4;s5d10;d7s8;s6;;;;;s17;;s15;s16;;s15s19;s16s22;s14;;s7s26;s8;s9d14;d13s14;s10s17s23;s18s19s24;s13s27;s11s20;s21s22;s12;s28;s28;s1;s2;s3;s4;s5;s15;s15;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:4.1843,-8.7831,0;4.171,-7.7832,0;5.0541,-9.2767,0;5.6173,-2.1384,0;7.3359,-1.1153,0;6.4899,-2.6268,0;5.0363,-7.2716,0;5.9194,-8.765,0;7.3492,-2.1152,0;5.604,-1.1385,0;6.4632,-.6269,0;5.9148,-7.7599,0;6.5033,-3.6267,0;8.2352,-3.6035,0;4.913,.9997,0;;3.998,-1.5276,0;3.0202,-1.3182,0;3.383,.3755,0;5.9092,1.0877,0;-.3065,.9518,0;1.3133,.9518,0;4.3608,.166,0;1.0015,0,0;9.1078,-4.0919,0;6.0128,-5.5084,0;5.0129,-5.5217,0;6.7891,-9.2586,0;8.2218,-2.6036,0;7.3759,-4.1151,0;4.6683,-.7856,0;2.7127,-.3666,0;4.9996,-4.5218,0;6.5991,.3638,0;.5008,1.5426,0;6.7756,-7.2509,0;7.2826,-8.3888,0;6.2955,-10.1283,0;3.7539,-9.0376,0;3.7351,-7.5384,0;5.0586,-9.7766,0;5.1877,-2.3941,0;7.7655,-.8596,0;4.4452,1.1761,0;4.981,1.495,0;.0518,-.4973,0;-.4893,-.1031,0;4.4216,-1.7933,0;3.8099,-1.9909,0;3.0019,-1.8178,0;2.5249,-1.3869,0;2.9594,.6411,0;3.571,.8388,0;5.7554,1.5635,0;6.3388,1.3435,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;4.8562,.0981,0;.9488,-.4972,0;9.352,-3.6556,0;8.8636,-4.5282,0;9.5441,-4.3361,0;6.0061,-5.0084,0;6.0195,-6.0083,0;6.5128,-5.5017,0;4.513,-5.5284,0;7.2239,-9.5053,0;4.5632,-4.2776,0;

Duplicates CHEMBL5193498_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193498_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193498_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193498_p0.sdf

Formula	C₂₈H₃₂F₃N₅O₂
MW	527.59
InChIKey	ZNYIZCRXODFSAX-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	38
Number_Rings	6
Number_Bonds	75
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.38
logP	5.3259
PSA	62.75
MR	146.967
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.44425
PM7_Total_Energy_ev	-6788.34913
PM7_Electronic_Energy_ev	-62532.99738
PM7_Dipole_Debye	6.85575
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.057
PM7_LUMO_Energy_ev	-0.783
PM7_COSMO_Area_square_ang	501.28
PM7_COSMO_Volue_cubic_ang	604.96
PM7_Electron_Affinity_ev	0.783
PM7_Ionization_Energy_ev	8.057
PM7_Energy_Gap_ev	7.274
PM7_Global_Hardness_ev	3.637
PM7_Global_Softness_ev	0.27495188342040144
PM7_Chemical_Potential_ev	-4.42
PM7_Electronigativity_ev	4.42
PM7_Back_Donation_Energy_ev	-0.90925
PM7_Electrophilicity_ev	2.6857849876271653
OPENEYE_Name	(2~{R},5~{R},7~{S})-~{N}-[(1~{R})-1-[3-(difluoromethyl)-2-fluoro-phenyl]ethyl]-15-methyl-5-[(3~{S})-tetrahydrofuran-3-yl]-10-oxa-2,5,14,16-tetrazatetracyclo[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)OCCC5N4CCN(C5)C6CCOC6
Canonical_SMILES	Cc1nc(N[C@@H](c2cccc(c2F)C(F)F)C)c2c(n1)cc1c(c2)N2CCN(C[C@@H]2CCO1)[C@@H]1COCC1
InChI	1/C28H32F3N5O2/c1-16(20-4-3-5-21(26(20)29)27(30)31)32-28-22-12-24-25(13-23(22)33-17(2)34-28)38-11-7-18-14-35(8-9-36(18)24)19-6-10-37-15-19/h3-5,12-13,16,18-19,27H,6-11,14-15H2,1-2H3,(H,32,33,34)/f/h32H
InChI_3D	1S/C28H32F3N5O2/c1-16(20-4-3-5-21(26(20)29)27(30)31)32-28-22-12-24-25(13-23(22)33-17(2)34-28)38-11-7-18-14-35(8-9-36(18)24)19-6-10-37-15-19/h3-5,12-13,16,18-19,27H,6-11,14-15H2,1-2H3,(H,32,33,34)/t16-,18+,19+/m1/s1
AuxInfo	1/1/N:26,25,1,2,3,16,15,18,17,21,20,4,5,19,22,27,14,23,24,7,8,6,9,10,11,12,28,13,36,37,38,33,29,30,32,31,35,34/E:(30,31)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s2;d3;d5s6;s4;s5d10;d7s8;s6;;;;;s17;;s15;s16;;s15s19;s16s22;s14;;s7s26;s8;s9d14;d13s14;s10s17s23;s18s19s24;s13s27;s11s20;s21s22;s12;s28;s28;s1;s2;s3;s4;s5;s15;s15;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:4.1843,-8.7831,0;4.171,-7.7832,0;5.0541,-9.2767,0;5.6173,-2.1384,0;7.3359,-1.1153,0;6.4899,-2.6268,0;5.0363,-7.2716,0;5.9194,-8.765,0;7.3492,-2.1152,0;5.604,-1.1385,0;6.4632,-.6269,0;5.9148,-7.7599,0;6.5033,-3.6267,0;8.2352,-3.6035,0;4.913,.9997,0;;3.998,-1.5276,0;3.0202,-1.3182,0;3.383,.3755,0;5.9092,1.0877,0;-.3065,.9518,0;1.3133,.9518,0;4.3608,.166,0;1.0015,0,0;9.1078,-4.0919,0;6.0128,-5.5084,0;5.0129,-5.5217,0;6.7891,-9.2586,0;8.2218,-2.6036,0;7.3759,-4.1151,0;4.6683,-.7856,0;2.7127,-.3666,0;4.9996,-4.5218,0;6.5991,.3638,0;.5008,1.5426,0;6.7756,-7.2509,0;7.2826,-8.3888,0;6.2955,-10.1283,0;3.7539,-9.0376,0;3.7351,-7.5384,0;5.0586,-9.7766,0;5.1877,-2.3941,0;7.7655,-.8596,0;4.4452,1.1761,0;4.981,1.495,0;.0518,-.4973,0;-.4893,-.1031,0;4.4216,-1.7933,0;3.8099,-1.9909,0;3.0019,-1.8178,0;2.5249,-1.3869,0;2.9594,.6411,0;3.571,.8388,0;5.7554,1.5635,0;6.3388,1.3435,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;4.8562,.0981,0;.9488,-.4972,0;9.352,-3.6556,0;8.8636,-4.5282,0;9.5441,-4.3361,0;6.0061,-5.0084,0;6.0195,-6.0083,0;6.5128,-5.5017,0;4.513,-5.5284,0;7.2239,-9.5053,0;4.5632,-4.2776,0;
Duplicates	CHEMBL5193498_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193498_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193498_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193498_p0.sdf