CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199586_p7 (2542565)

Formula C₃₄H₄₀F₃N₈O₄

MW 681.74

InChIKey RHPHZVSVUAZWFS-CCRFYINUNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 89

Number_Heavy_Atoms 49

Number_Rings 5

Number_Bonds 93

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 12

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 5.35

logP 5.3737

PSA 127.08

MR 184.264

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.22345

PM7_Total_Energy_ev -8775.94709

PM7_Electronic_Energy_ev -94291.20445

PM7_Dipole_Debye 29.88502

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.388

PM7_LUMO_Energy_ev -3.876

PM7_COSMO_Area_square_ang 615.47

PM7_COSMO_Volue_cubic_ang 808.32

PM7_Electron_Affinity_ev 3.876

PM7_Ionization_Energy_ev 10.388

PM7_Energy_Gap_ev 6.512

PM7_Global_Hardness_ev 3.256

PM7_Global_Softness_ev 0.3071253071253071

PM7_Chemical_Potential_ev -7.132

PM7_Electronigativity_ev 7.132

PM7_Back_Donation_Energy_ev -0.814

PM7_Electrophilicity_ev 7.811029484029484

OPENEYE_Name 2-[4-[[7-cyclopentyl-6-[[3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-methoxy-~{N}-methyl-2-(prop-2-enoylamino)anilino]ethyl-dimethyl-ammonium

SMILES c1cc(cc(c1)OC(F)(F)F)NC(=O)c2cc3cnc(nc3n2C4CCCC4)Nc5cc(c(cc5OC)N(C)CC[NH+](C)C)NC(=O)C=C

Canonical_SMILES C=CC(=O)Nc1cc(Nc2ncc3c(n2)n(C2CCCC2)c(c3)C(=O)Nc2cccc(c2)OC(F)(F)F)c(cc1N(CC[NH+](C)C)C)OC

InChI 1/C34H39F3N8O4/c1-6-30(46)40-25-18-26(29(48-5)19-27(25)44(4)15-14-43(2)3)41-33-38-20-21-16-28(45(31(21)42-33)23-11-7-8-12-23)32(47)39-22-10-9-13-24(17-22)49-34(35,36)37/h6,9-10,13,16-20,23H,1,7-8,11-12,14-15H2,2-5H3,(H,39,47)(H,40,46)(H,38,41,42)/p+1/fC34H40F3N8O4/h39-41,43H/q+1

InChI_3D 1S/C34H39F3N8O4/c1-6-30(46)40-25-18-26(29(48-5)19-27(25)44(4)15-14-43(2)3)41-33-38-20-21-16-28(45(31(21)42-33)23-11-7-8-12-23)32(47)39-22-10-9-13-24(17-22)49-34(35,36)37/h6,9-10,13,16-20,23H,1,7-8,11-12,14-15H2,2-5H3,(H,39,47)(H,40,46)(H,38,41,42)/p+1

AuxInfo 1/1/N:19,29,30,28,31,20,23,24,1,2,25,26,3,33,32,4,6,5,7,8,9,10,27,14,11,12,13,16,15,22,17,21,18,34,47,48,49,35,39,40,38,36,42,41,37,44,43,45,46/E:(2,3)(7,8)(11,12)(35,36,37)/F:m/E:m/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;s4d8;s2d6;d5;s5;d7s11;d3s6;s7d12;d4;s9;;;d19;s16;s20;;s23;s23;s24;s25s26;;;;;;s32;;s8d18;d17s18;s16s17s27;s12s18;s10s21;s11s22;s13s28s32;s29s30s33;d21;d22;s15s31;s14s34;s34;s34;s34;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s38;s39;s40;s42;/rC:4.5932,.9213,0;3.5932,.9169,0;5.0971,.0516,0;;-4.4243,-.314,0;3.5959,-.8182,0;-6.1608,-1.3165,0;-1.8258,.1969,0;-.9578,-.311,0;3.0919,.0516,0;-5.291,.1848,0;-4.4258,-1.3192,0;-6.1593,-.3113,0;4.601,-.8226,0;-5.2941,-1.8256,0;.592,-.8146,0;-.9578,-1.3181,0;-2.6938,-1.3168,0;-3.5532,3.9321,0;-4.42,3.4335,0;1.592,-.8145,0;-4.4215,2.4335,0;-.542,-4.4956,0;.3723,-4.9046,0;-.4379,-3.4997,0;1.0443,-4.158,0;.5407,-3.2938,0;-7.0208,1.1912,0;-9.129,-2.1685,0;-10.4939,-1.7983,0;-6.1636,-4.0742,0;-7.8913,-.3061,0;-8.7589,-.8035,0;6.4783,-2.3353,0;-2.6938,-.311,0;-1.8258,-1.8147,0;0,-1.6294,0;-3.5591,-1.818,0;2.0919,.0515,0;-5.2883,1.9348,0;-7.0238,.1913,0;-9.6264,-1.3009,0;2.0921,-1.6805,0;-3.5563,1.9321,0;-5.2968,-3.5756,0;5.4783,-2.3368,0;6.4768,-1.3353,0;6.4798,-3.3353,0;7.4783,-2.3338,0;4.8419,1.3551,0;3.3425,1.3496,0;5.5971,.0538,0;.1545,.4755,0;-3.9913,-.0641,0;3.3452,-1.2509,0;-6.595,-1.5646,0;-1.8258,.6969,0;-3.5524,4.4321,0;-3.1205,3.6815,0;-4.8526,3.6841,0;-.697,-4.971,0;-1.0311,-4.3916,0;.7767,-5.1987,0;.1219,-5.3373,0;-.9379,-3.4995,0;-.4896,-3.0023,0;1.448,-3.863,0;1.3794,-4.5291,0;.9971,-3.0895,0;-6.5208,1.1897,0;-7.5208,1.1927,0;-7.0193,1.6912,0;-8.6952,-1.9198,0;-9.5627,-2.4172,0;-8.8803,-2.6022,0;-10.2452,-2.2321,0;-10.7426,-1.3646,0;-10.9277,-2.047,0;-6.413,-3.6408,0;-5.9143,-4.5076,0;-6.597,-4.3236,0;-8.14,.1276,0;-7.6426,-.7399,0;-8.5102,-1.2373,0;-9.0076,-.3698,0;-3.5584,-2.318,0;1.8419,.4845,0;-5.7209,2.1855,0;-9.8751,-.8672,0;

Duplicates CHEMBL5199586_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199586_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199586_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199586_p7.sdf

Formula	C₃₄H₄₀F₃N₈O₄
MW	681.74
InChIKey	RHPHZVSVUAZWFS-CCRFYINUNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	89
Number_Heavy_Atoms	49
Number_Rings	5
Number_Bonds	93
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	12
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	5.35
logP	5.3737
PSA	127.08
MR	184.264
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.22345
PM7_Total_Energy_ev	-8775.94709
PM7_Electronic_Energy_ev	-94291.20445
PM7_Dipole_Debye	29.88502
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.388
PM7_LUMO_Energy_ev	-3.876
PM7_COSMO_Area_square_ang	615.47
PM7_COSMO_Volue_cubic_ang	808.32
PM7_Electron_Affinity_ev	3.876
PM7_Ionization_Energy_ev	10.388
PM7_Energy_Gap_ev	6.512
PM7_Global_Hardness_ev	3.256
PM7_Global_Softness_ev	0.3071253071253071
PM7_Chemical_Potential_ev	-7.132
PM7_Electronigativity_ev	7.132
PM7_Back_Donation_Energy_ev	-0.814
PM7_Electrophilicity_ev	7.811029484029484
OPENEYE_Name	2-[4-[[7-cyclopentyl-6-[[3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-methoxy-~{N}-methyl-2-(prop-2-enoylamino)anilino]ethyl-dimethyl-ammonium
SMILES	c1cc(cc(c1)OC(F)(F)F)NC(=O)c2cc3cnc(nc3n2C4CCCC4)Nc5cc(c(cc5OC)N(C)CC[NH+](C)C)NC(=O)C=C
Canonical_SMILES	C=CC(=O)Nc1cc(Nc2ncc3c(n2)n(C2CCCC2)c(c3)C(=O)Nc2cccc(c2)OC(F)(F)F)c(cc1N(CC[NH+](C)C)C)OC
InChI	1/C34H39F3N8O4/c1-6-30(46)40-25-18-26(29(48-5)19-27(25)44(4)15-14-43(2)3)41-33-38-20-21-16-28(45(31(21)42-33)23-11-7-8-12-23)32(47)39-22-10-9-13-24(17-22)49-34(35,36)37/h6,9-10,13,16-20,23H,1,7-8,11-12,14-15H2,2-5H3,(H,39,47)(H,40,46)(H,38,41,42)/p+1/fC34H40F3N8O4/h39-41,43H/q+1
InChI_3D	1S/C34H39F3N8O4/c1-6-30(46)40-25-18-26(29(48-5)19-27(25)44(4)15-14-43(2)3)41-33-38-20-21-16-28(45(31(21)42-33)23-11-7-8-12-23)32(47)39-22-10-9-13-24(17-22)49-34(35,36)37/h6,9-10,13,16-20,23H,1,7-8,11-12,14-15H2,2-5H3,(H,39,47)(H,40,46)(H,38,41,42)/p+1
AuxInfo	1/1/N:19,29,30,28,31,20,23,24,1,2,25,26,3,33,32,4,6,5,7,8,9,10,27,14,11,12,13,16,15,22,17,21,18,34,47,48,49,35,39,40,38,36,42,41,37,44,43,45,46/E:(2,3)(7,8)(11,12)(35,36,37)/F:m/E:m/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;s4d8;s2d6;d5;s5;d7s11;d3s6;s7d12;d4;s9;;;d19;s16;s20;;s23;s23;s24;s25s26;;;;;;s32;;s8d18;d17s18;s16s17s27;s12s18;s10s21;s11s22;s13s28s32;s29s30s33;d21;d22;s15s31;s14s34;s34;s34;s34;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s38;s39;s40;s42;/rC:4.5932,.9213,0;3.5932,.9169,0;5.0971,.0516,0;;-4.4243,-.314,0;3.5959,-.8182,0;-6.1608,-1.3165,0;-1.8258,.1969,0;-.9578,-.311,0;3.0919,.0516,0;-5.291,.1848,0;-4.4258,-1.3192,0;-6.1593,-.3113,0;4.601,-.8226,0;-5.2941,-1.8256,0;.592,-.8146,0;-.9578,-1.3181,0;-2.6938,-1.3168,0;-3.5532,3.9321,0;-4.42,3.4335,0;1.592,-.8145,0;-4.4215,2.4335,0;-.542,-4.4956,0;.3723,-4.9046,0;-.4379,-3.4997,0;1.0443,-4.158,0;.5407,-3.2938,0;-7.0208,1.1912,0;-9.129,-2.1685,0;-10.4939,-1.7983,0;-6.1636,-4.0742,0;-7.8913,-.3061,0;-8.7589,-.8035,0;6.4783,-2.3353,0;-2.6938,-.311,0;-1.8258,-1.8147,0;0,-1.6294,0;-3.5591,-1.818,0;2.0919,.0515,0;-5.2883,1.9348,0;-7.0238,.1913,0;-9.6264,-1.3009,0;2.0921,-1.6805,0;-3.5563,1.9321,0;-5.2968,-3.5756,0;5.4783,-2.3368,0;6.4768,-1.3353,0;6.4798,-3.3353,0;7.4783,-2.3338,0;4.8419,1.3551,0;3.3425,1.3496,0;5.5971,.0538,0;.1545,.4755,0;-3.9913,-.0641,0;3.3452,-1.2509,0;-6.595,-1.5646,0;-1.8258,.6969,0;-3.5524,4.4321,0;-3.1205,3.6815,0;-4.8526,3.6841,0;-.697,-4.971,0;-1.0311,-4.3916,0;.7767,-5.1987,0;.1219,-5.3373,0;-.9379,-3.4995,0;-.4896,-3.0023,0;1.448,-3.863,0;1.3794,-4.5291,0;.9971,-3.0895,0;-6.5208,1.1897,0;-7.5208,1.1927,0;-7.0193,1.6912,0;-8.6952,-1.9198,0;-9.5627,-2.4172,0;-8.8803,-2.6022,0;-10.2452,-2.2321,0;-10.7426,-1.3646,0;-10.9277,-2.047,0;-6.413,-3.6408,0;-5.9143,-4.5076,0;-6.597,-4.3236,0;-8.14,.1276,0;-7.6426,-.7399,0;-8.5102,-1.2373,0;-9.0076,-.3698,0;-3.5584,-2.318,0;1.8419,.4845,0;-5.7209,2.1855,0;-9.8751,-.8672,0;
Duplicates	CHEMBL5199586_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199586_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199586_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199586_p7.sdf