CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15982_p0 (12699)

Formula C₃₀H₂₆F₄N₆O

MW 562.57

InChIKey UXNXMBYCBRBRFD-GLAYEKRENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.56

logP 6.86608

PSA 108.76

MR 144.495

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.04505

PM7_Total_Energy_ev -7307.79639

PM7_Electronic_Energy_ev -68840.84848

PM7_Dipole_Debye 8.14446

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.444

PM7_LUMO_Energy_ev -1.344

PM7_COSMO_Area_square_ang 508.34

PM7_COSMO_Volue_cubic_ang 650.71

PM7_Electron_Affinity_ev 1.344

PM7_Ionization_Energy_ev 9.444

PM7_Energy_Gap_ev 8.1

PM7_Global_Hardness_ev 4.05

PM7_Global_Softness_ev 0.24691358024691357

PM7_Chemical_Potential_ev -5.394

PM7_Electronigativity_ev 5.394

PM7_Back_Donation_Energy_ev -1.0125

PM7_Electrophilicity_ev 3.5920044444444446

OPENEYE_Name 1-[3-(aminomethyl)phenyl]-~{N}-[5-[(~{R})-(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluoro-phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

SMILES C(#N)c1cccc(c1)C(c2ccc(c(c2)NC(=O)c3cc(nn3c4cccc(c4)CN)C(F)(F)F)F)NCC5CC5

Canonical_SMILES NCc1cccc(c1)n1nc(cc1C(=O)Nc1cc(ccc1F)[C@@H](c1cccc(c1)C#N)NCC1CC1)C(F)(F)F

InChI 1/C30H26F4N6O/c31-24-10-9-22(28(37-17-18-7-8-18)21-5-1-3-19(11-21)15-35)13-25(24)38-29(41)26-14-27(30(32,33)34)39-40(26)23-6-2-4-20(12-23)16-36/h1-6,9-14,18,28,37H,7-8,16-17,36H2,(H,38,41)/f/h38H

InChI_3D 1S/C30H26F4N6O/c31-24-10-9-22(28(37-17-18-7-8-18)21-5-1-3-19(11-21)15-35)13-25(24)38-29(41)26-14-27(30(32,33)34)39-40(26)23-6-2-4-20(12-23)16-36/h1-6,9-14,18,28,37H,7-8,16-17,36H2,(H,38,41)/t28-/m1/s1

AuxInfo 1/1/N:2,3,4,6,5,8,24,25,7,9,10,11,12,13,1,27,28,26,14,16,15,17,18,20,19,21,22,29,23,30,38,39,40,41,31,34,36,35,32,33,37/E:(7,8)(32,33,34)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOFFFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;;s3;d7;;;;;s1s4d10;d5s10;s6d11;s7d12;d8s11;s12;s9d19;d13;s13;s21;;s24;s24s25;s16;s26;s15s17;s22;t1;d22;s18s21s32;s27;s19s23;s28s29;d23;s20;s30;s30;s30;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s25;s25;s26;s27;s27;s28;s28;s29;s34;s34;s35;s36;/rC:4.384,-9.5872,0;4.9945,-7.0104,0;3.9712,.8996,0;5.092,-8.0057,0;4.0779,-6.5977,0;4.1777,1.8781,0;3.3768,-4.7687,0;3.0148,.5903,0;3.7894,-3.8521,0;3.3656,-8.1798,0;2.4809,2.2411,0;1.7947,-4.0564,0;;4.2822,-8.5924,0;3.2588,-7.1803,0;3.4374,2.5504,0;2.3815,-4.8662,0;2.2648,1.2595,0;2.2074,-3.1398,0;3.2068,-3.033,0;1.0015,0,0;-.3065,.9518,0;2.0284,-1.417,0;-2.1986,-6.9601,0;-2.4449,-7.9293,0;-1.4803,-7.6585,0;3.6481,3.5279,0;-.0602,-6.6358,0;1.6631,-6.4619,0;-1.2577,1.2604,0;4.4859,-10.5821,0;.5008,1.5426,0;1.3133,.9518,0;3.8588,4.5055,0;1.6206,-2.3301,0;.7512,-6.0514,0;3.0231,-1.3137,0;3.6174,-2.1211,0;-1.5663,.3092,0;-.9491,2.2116,0;-2.2089,1.5691,0;5.4006,-6.7188,0;4.3428,.565,0;5.5479,-8.2109,0;4.0292,-6.1001,0;4.6534,2.0319,0;3.6684,-5.1748,0;2.9116,.101,0;4.2871,-3.8033,0;2.9608,-8.4732,0;2.1108,2.5773,0;1.2973,-4.1073,0;-.2944,-.4041,0;-2.6545,-6.7548,0;-1.9174,-6.5466,0;-2.3952,-8.4268,0;-2.9435,-7.892,0;-1.2633,-8.109,0;3.1593,3.6333,0;4.1369,3.4226,0;.232,-7.0415,0;-.3524,-6.2301,0;1.4578,-6.9178,0;3.4882,4.8411,0;4.3348,4.6586,0;1.1233,-2.3817,0;.701,-5.5539,0;

Duplicates DB15982_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15982_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15982_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15982_p0.sdf

Formula	C₃₀H₂₆F₄N₆O
MW	562.57
InChIKey	UXNXMBYCBRBRFD-GLAYEKRENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.56
logP	6.86608
PSA	108.76
MR	144.495
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.04505
PM7_Total_Energy_ev	-7307.79639
PM7_Electronic_Energy_ev	-68840.84848
PM7_Dipole_Debye	8.14446
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.444
PM7_LUMO_Energy_ev	-1.344
PM7_COSMO_Area_square_ang	508.34
PM7_COSMO_Volue_cubic_ang	650.71
PM7_Electron_Affinity_ev	1.344
PM7_Ionization_Energy_ev	9.444
PM7_Energy_Gap_ev	8.1
PM7_Global_Hardness_ev	4.05
PM7_Global_Softness_ev	0.24691358024691357
PM7_Chemical_Potential_ev	-5.394
PM7_Electronigativity_ev	5.394
PM7_Back_Donation_Energy_ev	-1.0125
PM7_Electrophilicity_ev	3.5920044444444446
OPENEYE_Name	1-[3-(aminomethyl)phenyl]-~{N}-[5-[(~{R})-(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluoro-phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILES	C(#N)c1cccc(c1)C(c2ccc(c(c2)NC(=O)c3cc(nn3c4cccc(c4)CN)C(F)(F)F)F)NCC5CC5
Canonical_SMILES	NCc1cccc(c1)n1nc(cc1C(=O)Nc1cc(ccc1F)[C@@H](c1cccc(c1)C#N)NCC1CC1)C(F)(F)F
InChI	1/C30H26F4N6O/c31-24-10-9-22(28(37-17-18-7-8-18)21-5-1-3-19(11-21)15-35)13-25(24)38-29(41)26-14-27(30(32,33)34)39-40(26)23-6-2-4-20(12-23)16-36/h1-6,9-14,18,28,37H,7-8,16-17,36H2,(H,38,41)/f/h38H
InChI_3D	1S/C30H26F4N6O/c31-24-10-9-22(28(37-17-18-7-8-18)21-5-1-3-19(11-21)15-35)13-25(24)38-29(41)26-14-27(30(32,33)34)39-40(26)23-6-2-4-20(12-23)16-36/h1-6,9-14,18,28,37H,7-8,16-17,36H2,(H,38,41)/t28-/m1/s1
AuxInfo	1/1/N:2,3,4,6,5,8,24,25,7,9,10,11,12,13,1,27,28,26,14,16,15,17,18,20,19,21,22,29,23,30,38,39,40,41,31,34,36,35,32,33,37/E:(7,8)(32,33,34)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOFFFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;;s3;d7;;;;;s1s4d10;d5s10;s6d11;s7d12;d8s11;s12;s9d19;d13;s13;s21;;s24;s24s25;s16;s26;s15s17;s22;t1;d22;s18s21s32;s27;s19s23;s28s29;d23;s20;s30;s30;s30;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s25;s25;s26;s27;s27;s28;s28;s29;s34;s34;s35;s36;/rC:4.384,-9.5872,0;4.9945,-7.0104,0;3.9712,.8996,0;5.092,-8.0057,0;4.0779,-6.5977,0;4.1777,1.8781,0;3.3768,-4.7687,0;3.0148,.5903,0;3.7894,-3.8521,0;3.3656,-8.1798,0;2.4809,2.2411,0;1.7947,-4.0564,0;;4.2822,-8.5924,0;3.2588,-7.1803,0;3.4374,2.5504,0;2.3815,-4.8662,0;2.2648,1.2595,0;2.2074,-3.1398,0;3.2068,-3.033,0;1.0015,0,0;-.3065,.9518,0;2.0284,-1.417,0;-2.1986,-6.9601,0;-2.4449,-7.9293,0;-1.4803,-7.6585,0;3.6481,3.5279,0;-.0602,-6.6358,0;1.6631,-6.4619,0;-1.2577,1.2604,0;4.4859,-10.5821,0;.5008,1.5426,0;1.3133,.9518,0;3.8588,4.5055,0;1.6206,-2.3301,0;.7512,-6.0514,0;3.0231,-1.3137,0;3.6174,-2.1211,0;-1.5663,.3092,0;-.9491,2.2116,0;-2.2089,1.5691,0;5.4006,-6.7188,0;4.3428,.565,0;5.5479,-8.2109,0;4.0292,-6.1001,0;4.6534,2.0319,0;3.6684,-5.1748,0;2.9116,.101,0;4.2871,-3.8033,0;2.9608,-8.4732,0;2.1108,2.5773,0;1.2973,-4.1073,0;-.2944,-.4041,0;-2.6545,-6.7548,0;-1.9174,-6.5466,0;-2.3952,-8.4268,0;-2.9435,-7.892,0;-1.2633,-8.109,0;3.1593,3.6333,0;4.1369,3.4226,0;.232,-7.0415,0;-.3524,-6.2301,0;1.4578,-6.9178,0;3.4882,4.8411,0;4.3348,4.6586,0;1.1233,-2.3817,0;.701,-5.5539,0;
Duplicates	DB15982_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15982_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15982_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15982_p0.sdf