CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15401 (12439)

Formula C₂₆H₂₃BrFN₇O₃

MW 580.42

InChIKey PIBARDGJJAGJAJ-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 10

HB_Donor 1

HB_Acceptor 7

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.35

logP 3.7504

PSA 122.97

MR 145.493

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.56351

PM7_Total_Energy_ev -6380.10547

PM7_Electronic_Energy_ev -61374.05837

PM7_Dipole_Debye 4.70446

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.097

PM7_LUMO_Energy_ev -1.109

PM7_COSMO_Area_square_ang 471.19

PM7_COSMO_Volue_cubic_ang 612.07

PM7_Electron_Affinity_ev 1.109

PM7_Ionization_Energy_ev 9.097

PM7_Energy_Gap_ev 7.988

PM7_Global_Hardness_ev 3.994

PM7_Global_Softness_ev 0.25037556334501754

PM7_Chemical_Potential_ev -5.103

PM7_Electronigativity_ev 5.103

PM7_Back_Donation_Energy_ev -0.9985

PM7_Electrophilicity_ev 3.259966074111167

OPENEYE_Name (2~{S},4~{R})-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-~{N}-(6-bromo-2-pyridyl)-4-fluoro-pyrrolidine-2-carboxamide

SMILES c1cc(nc(c1)Br)NC(=O)C2CC(CN2C(=O)Cn3c4ccc(cc4c(n3)C(=O)C)c5cnc(nc5)C)F

Canonical_SMILES F[C@H]1CN([C@@H](C1)C(=O)Nc1cccc(n1)Br)C(=O)Cn1nc(c2c1ccc(c2)c1cnc(nc1)C)C(=O)C

InChI 1/C26H23BrFN7O3/c1-14(36)25-19-8-16(17-10-29-15(2)30-11-17)6-7-20(19)35(33-25)13-24(37)34-12-18(28)9-21(34)26(38)32-23-5-3-4-22(27)31-23/h3-8,10-11,18,21H,9,12-13H2,1-2H3,(H,31,32,38)/f/h32H

InChI_3D 1S/C26H23BrFN7O3/c1-14(36)25-19-8-16(17-10-29-15(2)30-11-17)6-7-20(19)35(33-25)13-24(37)34-12-18(28)9-21(34)26(38)32-23-5-3-4-22(27)31-23/h3-8,10-11,18,21H,9,12-13H2,1-2H3,(H,31,32,38)/t18-,21+/m1/s1

AuxInfo 1/1/N:25,24,1,5,4,2,3,6,20,7,8,21,26,17,16,10,11,23,9,12,22,15,14,19,13,18,38,37,27,28,30,33,29,32,31,34,36,35/E:(10,11)(29,30)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOFBrHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;;s6;s2d6;d7s8s10;s3d9;s9;s4;d5;;s13;;;;;s18s20;s20s21;s16;s17;s19;s7d16;d8s16;d13;d14s15;s12s26s29;s19s21s22;s14s18;d17;d18;d19;s23;s15;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s33;/rC:4.7848,9.2786,0;0,1.0058,0;.868,1.5137,0;4.3762,8.3659,0;5.779,9.3868,0;.868,-.4979,0;-.8653,-1.5063,0;-1.7327,-.0036,0;1.736,-.0013,0;;-.8653,-.5012,0;1.736,1.0058,0;2.6938,-.3126,0;4.9676,7.5532,0;6.3705,8.5741,0;-2.6001,-1.5063,0;3.0028,-1.2637,0;3.5642,6.5381,0;3.3119,3.2189,0;1.9851,5.4446,0;1.6435,3.859,0;2.8489,4.941,0;1.2398,4.7756,0;-3.4676,-2.0039,0;2.3336,-2.0068,0;3.0029,2.2678,0;-1.7327,-2.0138,0;-2.6001,-.5012,0;3.2858,.5022,0;5.9678,7.6531,0;2.6938,1.3168,0;2.6428,3.9621,0;4.5589,6.6405,0;3.9809,-1.4716,0;2.9782,7.3484,0;4.2901,3.4268,0;.3722,4.2783,0;7.3646,8.6823,0;4.4906,9.6829,0;-.4337,1.2545,0;.868,2.0137,0;3.8789,8.314,0;5.9814,9.8441,0;.8677,-.9979,0;-.4316,-1.7551,0;-1.7327,.4964,0;1.6143,5.78,0;2.2803,5.8481,0;1.7462,3.3697,0;1.1675,3.7061,0;3.3245,4.7864,0;.9468,5.1808,0;-3.2188,-2.4376,0;-3.7163,-1.5701,0;-3.9013,-2.2526,0;1.962,-1.6722,0;2.7052,-2.3414,0;1.999,-2.3783,0;3.4784,2.1133,0;2.5273,2.4224,0;4.852,6.2354,0;

Duplicates DB15401

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15401.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15401.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15401.sdf

Formula	C₂₆H₂₃BrFN₇O₃
MW	580.42
InChIKey	PIBARDGJJAGJAJ-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	10
HB_Donor	1
HB_Acceptor	7
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.35
logP	3.7504
PSA	122.97
MR	145.493
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.56351
PM7_Total_Energy_ev	-6380.10547
PM7_Electronic_Energy_ev	-61374.05837
PM7_Dipole_Debye	4.70446
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.097
PM7_LUMO_Energy_ev	-1.109
PM7_COSMO_Area_square_ang	471.19
PM7_COSMO_Volue_cubic_ang	612.07
PM7_Electron_Affinity_ev	1.109
PM7_Ionization_Energy_ev	9.097
PM7_Energy_Gap_ev	7.988
PM7_Global_Hardness_ev	3.994
PM7_Global_Softness_ev	0.25037556334501754
PM7_Chemical_Potential_ev	-5.103
PM7_Electronigativity_ev	5.103
PM7_Back_Donation_Energy_ev	-0.9985
PM7_Electrophilicity_ev	3.259966074111167
OPENEYE_Name	(2~{S},4~{R})-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-~{N}-(6-bromo-2-pyridyl)-4-fluoro-pyrrolidine-2-carboxamide
SMILES	c1cc(nc(c1)Br)NC(=O)C2CC(CN2C(=O)Cn3c4ccc(cc4c(n3)C(=O)C)c5cnc(nc5)C)F
Canonical_SMILES	F[C@H]1CN([C@@H](C1)C(=O)Nc1cccc(n1)Br)C(=O)Cn1nc(c2c1ccc(c2)c1cnc(nc1)C)C(=O)C
InChI	1/C26H23BrFN7O3/c1-14(36)25-19-8-16(17-10-29-15(2)30-11-17)6-7-20(19)35(33-25)13-24(37)34-12-18(28)9-21(34)26(38)32-23-5-3-4-22(27)31-23/h3-8,10-11,18,21H,9,12-13H2,1-2H3,(H,31,32,38)/f/h32H
InChI_3D	1S/C26H23BrFN7O3/c1-14(36)25-19-8-16(17-10-29-15(2)30-11-17)6-7-20(19)35(33-25)13-24(37)34-12-18(28)9-21(34)26(38)32-23-5-3-4-22(27)31-23/h3-8,10-11,18,21H,9,12-13H2,1-2H3,(H,31,32,38)/t18-,21+/m1/s1
AuxInfo	1/1/N:25,24,1,5,4,2,3,6,20,7,8,21,26,17,16,10,11,23,9,12,22,15,14,19,13,18,38,37,27,28,30,33,29,32,31,34,36,35/E:(10,11)(29,30)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOFBrHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;;s6;s2d6;d7s8s10;s3d9;s9;s4;d5;;s13;;;;;s18s20;s20s21;s16;s17;s19;s7d16;d8s16;d13;d14s15;s12s26s29;s19s21s22;s14s18;d17;d18;d19;s23;s15;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s33;/rC:4.7848,9.2786,0;0,1.0058,0;.868,1.5137,0;4.3762,8.3659,0;5.779,9.3868,0;.868,-.4979,0;-.8653,-1.5063,0;-1.7327,-.0036,0;1.736,-.0013,0;;-.8653,-.5012,0;1.736,1.0058,0;2.6938,-.3126,0;4.9676,7.5532,0;6.3705,8.5741,0;-2.6001,-1.5063,0;3.0028,-1.2637,0;3.5642,6.5381,0;3.3119,3.2189,0;1.9851,5.4446,0;1.6435,3.859,0;2.8489,4.941,0;1.2398,4.7756,0;-3.4676,-2.0039,0;2.3336,-2.0068,0;3.0029,2.2678,0;-1.7327,-2.0138,0;-2.6001,-.5012,0;3.2858,.5022,0;5.9678,7.6531,0;2.6938,1.3168,0;2.6428,3.9621,0;4.5589,6.6405,0;3.9809,-1.4716,0;2.9782,7.3484,0;4.2901,3.4268,0;.3722,4.2783,0;7.3646,8.6823,0;4.4906,9.6829,0;-.4337,1.2545,0;.868,2.0137,0;3.8789,8.314,0;5.9814,9.8441,0;.8677,-.9979,0;-.4316,-1.7551,0;-1.7327,.4964,0;1.6143,5.78,0;2.2803,5.8481,0;1.7462,3.3697,0;1.1675,3.7061,0;3.3245,4.7864,0;.9468,5.1808,0;-3.2188,-2.4376,0;-3.7163,-1.5701,0;-3.9013,-2.2526,0;1.962,-1.6722,0;2.7052,-2.3414,0;1.999,-2.3783,0;3.4784,2.1133,0;2.5273,2.4224,0;4.852,6.2354,0;
Duplicates	DB15401
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15401.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15401.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15401.sdf