CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195558_p7 (108596)

Formula C₃₁H₃₅F₂N₆O₂

MW 561.66

InChIKey HAYYBYPASCDWEQ-FUFPDHLDNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 76

Number_Heavy_Atoms 41

Number_Rings 6

Number_Bonds 81

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.86

logP 5.39

PSA 86.72

MR 164.404

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 95.72741

PM7_Total_Energy_ev -6910.91373

PM7_Electronic_Energy_ev -69932.4262

PM7_Dipole_Debye 34.31517

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.956

PM7_LUMO_Energy_ev -4.07

PM7_COSMO_Area_square_ang 522.29

PM7_COSMO_Volue_cubic_ang 671.43

PM7_Electron_Affinity_ev 4.07

PM7_Ionization_Energy_ev 9.956

PM7_Energy_Gap_ev 5.886

PM7_Global_Hardness_ev 2.943

PM7_Global_Softness_ev 0.3397893306150187

PM7_Chemical_Potential_ev -7.013

PM7_Electronigativity_ev 7.013

PM7_Back_Donation_Energy_ev -0.73575

PM7_Electrophilicity_ev 8.355788141352361

OPENEYE_Name ~{N}-[5-[(3,5-difluorophenyl)methyl]-1~{H}-indazol-3-yl]-4-(4-methylpiperazin-4-ium-1-yl)-2-(tetrahydropyran-4-ylamino)benzamide

SMILES c1cc(cc(c1C(=O)Nc2c3cc(ccc3[nH]n2)Cc4cc(cc(c4)F)F)NC5CCOCC5)N6CC[NH+](CC6)C

Canonical_SMILES C[NH+]1CCN(CC1)c1ccc(c(c1)NC1CCOCC1)C(=O)Nc1n[nH]c2c1cc(cc2)Cc1cc(F)cc(c1)F

InChI 1/C31H34F2N6O2/c1-38-8-10-39(11-9-38)25-3-4-26(29(19-25)34-24-6-12-41-13-7-24)31(40)35-30-27-17-20(2-5-28(27)36-37-30)14-21-15-22(32)18-23(33)16-21/h2-5,15-19,24,34H,6-14H2,1H3,(H2,35,36,37,40)/p+1/fC31H35F2N6O2/h35-36,38H/q+1

InChI_3D 1S/C31H34F2N6O2/c1-38-8-10-39(11-9-38)25-3-4-26(29(19-25)34-24-6-12-41-13-7-24)31(40)35-30-27-17-20(2-5-28(27)36-37-30)14-21-15-22(32)18-23(33)16-21/h2-5,15-19,24,34H,6-14H2,1H3,(H2,35,36,37,40)/p+1

AuxInfo 1/1/N:30,2,4,1,3,21,22,25,26,23,24,27,28,31,6,7,5,9,8,12,13,17,18,29,15,11,10,14,16,19,20,40,41,36,37,33,32,35,34,38,39/E:(6,7)(8,9)(10,11)(12,13)(15,16)(22,23)(32,33)/F:m/E:m/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;;;s5;s1;s2d5;d6s7;s3d10;s4d8;s8d11;s6d9;d7s9;s10;s11;;;;;s23;s24;s21;s22;s21s22;;s12s13;d19;s14s32;s15s23s24;s25s26s30;s16s29;s19s20;d20;s27s28;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s30;s30;s31;s31;s33;s36;s37;s35;/rC:3.615,-3.1677,0;0,1.0058,0;.868,1.5137,0;3.924,-4.1188,0;.868,-.4979,0;-2.5981,-.5049,0;-1.7307,-2.0076,0;5.5757,-3.5875,0;-3.4657,-2.0075,0;1.736,-.0013,0;4.2899,-2.4227,0;;-1.7306,-1.0024,0;1.736,1.0058,0;4.9009,-4.3325,0;5.2737,-2.6288,0;-3.4656,-1.0023,0;-2.5982,-2.5153,0;2.6938,-.3126,0;3.9809,-1.4716,0;8.5001,-2.7924,0;7.6916,-1.2573,0;6.1835,-5.4945,0;4.5312,-6.0232,0;6.4898,-6.4518,0;4.8375,-6.9805,0;9.3895,-2.324,0;8.581,-.7889,0;7.6557,-2.2567,0;7.3001,-8.1306,0;-.8653,-.5012,0;3.2858,.5022,0;2.6938,1.3168,0;5.2057,-5.2849,0;5.8184,-7.1995,0;5.945,-1.8877,0;3.0028,-1.2637,0;4.6501,-.7285,0;9.4345,-1.3199,0;-4.3309,-.501,0;-2.5983,-3.5153,0;3.1261,-3.063,0;-.4337,1.2545,0;.868,2.0137,0;3.5883,-4.4894,0;.8677,-.9979,0;-2.5981,-.0049,0;-1.297,-2.2564,0;6.0642,-3.6944,0;-3.8995,-2.2562,0;8.1633,-3.162,0;8.806,-3.1879,0;7.5386,-.7813,0;7.1964,-1.3259,0;6.2022,-4.9948,0;6.6788,-5.4266,0;4.0885,-6.2556,0;4.2259,-5.6273,0;6.9319,-6.2181,0;6.7974,-6.8459,0;4.8159,-7.48,0;4.342,-7.0469,0;9.5412,-2.8005,0;9.8852,-2.2584,0;8.9156,-.4173,0;8.274,-.3943,0;7.4661,-2.7193,0;7.5661,-7.7072,0;7.0341,-8.5539,0;7.7234,-8.3966,0;-.6147,-.9339,0;-1.1159,-.0686,0;2.8483,1.7923,0;5.7919,-1.4117,0;2.6682,-1.6352,0;5.6281,-7.6619,0;

Duplicates ChEBI195558_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195558_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195558_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195558_p7.sdf

Formula	C₃₁H₃₅F₂N₆O₂
MW	561.66
InChIKey	HAYYBYPASCDWEQ-FUFPDHLDNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	76
Number_Heavy_Atoms	41
Number_Rings	6
Number_Bonds	81
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.86
logP	5.39
PSA	86.72
MR	164.404
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	95.72741
PM7_Total_Energy_ev	-6910.91373
PM7_Electronic_Energy_ev	-69932.4262
PM7_Dipole_Debye	34.31517
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.956
PM7_LUMO_Energy_ev	-4.07
PM7_COSMO_Area_square_ang	522.29
PM7_COSMO_Volue_cubic_ang	671.43
PM7_Electron_Affinity_ev	4.07
PM7_Ionization_Energy_ev	9.956
PM7_Energy_Gap_ev	5.886
PM7_Global_Hardness_ev	2.943
PM7_Global_Softness_ev	0.3397893306150187
PM7_Chemical_Potential_ev	-7.013
PM7_Electronigativity_ev	7.013
PM7_Back_Donation_Energy_ev	-0.73575
PM7_Electrophilicity_ev	8.355788141352361
OPENEYE_Name	~{N}-[5-[(3,5-difluorophenyl)methyl]-1~{H}-indazol-3-yl]-4-(4-methylpiperazin-4-ium-1-yl)-2-(tetrahydropyran-4-ylamino)benzamide
SMILES	c1cc(cc(c1C(=O)Nc2c3cc(ccc3[nH]n2)Cc4cc(cc(c4)F)F)NC5CCOCC5)N6CC[NH+](CC6)C
Canonical_SMILES	C[NH+]1CCN(CC1)c1ccc(c(c1)NC1CCOCC1)C(=O)Nc1n[nH]c2c1cc(cc2)Cc1cc(F)cc(c1)F
InChI	1/C31H34F2N6O2/c1-38-8-10-39(11-9-38)25-3-4-26(29(19-25)34-24-6-12-41-13-7-24)31(40)35-30-27-17-20(2-5-28(27)36-37-30)14-21-15-22(32)18-23(33)16-21/h2-5,15-19,24,34H,6-14H2,1H3,(H2,35,36,37,40)/p+1/fC31H35F2N6O2/h35-36,38H/q+1
InChI_3D	1S/C31H34F2N6O2/c1-38-8-10-39(11-9-38)25-3-4-26(29(19-25)34-24-6-12-41-13-7-24)31(40)35-30-27-17-20(2-5-28(27)36-37-30)14-21-15-22(32)18-23(33)16-21/h2-5,15-19,24,34H,6-14H2,1H3,(H2,35,36,37,40)/p+1
AuxInfo	1/1/N:30,2,4,1,3,21,22,25,26,23,24,27,28,31,6,7,5,9,8,12,13,17,18,29,15,11,10,14,16,19,20,40,41,36,37,33,32,35,34,38,39/E:(6,7)(8,9)(10,11)(12,13)(15,16)(22,23)(32,33)/F:m/E:m/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;;;s5;s1;s2d5;d6s7;s3d10;s4d8;s8d11;s6d9;d7s9;s10;s11;;;;;s23;s24;s21;s22;s21s22;;s12s13;d19;s14s32;s15s23s24;s25s26s30;s16s29;s19s20;d20;s27s28;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s30;s30;s31;s31;s33;s36;s37;s35;/rC:3.615,-3.1677,0;0,1.0058,0;.868,1.5137,0;3.924,-4.1188,0;.868,-.4979,0;-2.5981,-.5049,0;-1.7307,-2.0076,0;5.5757,-3.5875,0;-3.4657,-2.0075,0;1.736,-.0013,0;4.2899,-2.4227,0;;-1.7306,-1.0024,0;1.736,1.0058,0;4.9009,-4.3325,0;5.2737,-2.6288,0;-3.4656,-1.0023,0;-2.5982,-2.5153,0;2.6938,-.3126,0;3.9809,-1.4716,0;8.5001,-2.7924,0;7.6916,-1.2573,0;6.1835,-5.4945,0;4.5312,-6.0232,0;6.4898,-6.4518,0;4.8375,-6.9805,0;9.3895,-2.324,0;8.581,-.7889,0;7.6557,-2.2567,0;7.3001,-8.1306,0;-.8653,-.5012,0;3.2858,.5022,0;2.6938,1.3168,0;5.2057,-5.2849,0;5.8184,-7.1995,0;5.945,-1.8877,0;3.0028,-1.2637,0;4.6501,-.7285,0;9.4345,-1.3199,0;-4.3309,-.501,0;-2.5983,-3.5153,0;3.1261,-3.063,0;-.4337,1.2545,0;.868,2.0137,0;3.5883,-4.4894,0;.8677,-.9979,0;-2.5981,-.0049,0;-1.297,-2.2564,0;6.0642,-3.6944,0;-3.8995,-2.2562,0;8.1633,-3.162,0;8.806,-3.1879,0;7.5386,-.7813,0;7.1964,-1.3259,0;6.2022,-4.9948,0;6.6788,-5.4266,0;4.0885,-6.2556,0;4.2259,-5.6273,0;6.9319,-6.2181,0;6.7974,-6.8459,0;4.8159,-7.48,0;4.342,-7.0469,0;9.5412,-2.8005,0;9.8852,-2.2584,0;8.9156,-.4173,0;8.274,-.3943,0;7.4661,-2.7193,0;7.5661,-7.7072,0;7.0341,-8.5539,0;7.7234,-8.3966,0;-.6147,-.9339,0;-1.1159,-.0686,0;2.8483,1.7923,0;5.7919,-1.4117,0;2.6682,-1.6352,0;5.6281,-7.6619,0;
Duplicates	ChEBI195558_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195558_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195558_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195558_p7.sdf