CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15822 (12624)

Formula C₂₇H₃₂FN₉O₂

MW 533.61

InChIKey GBLBJPZSROAGMF-YFIHXOOSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 11

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.16

logP 4.664

PSA 135.53

MR 143.255

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.95003

PM7_Total_Energy_ev -6478.04265

PM7_Electronic_Energy_ev -60592.01979

PM7_Dipole_Debye 7.34225

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.5

PM7_LUMO_Energy_ev -1.16

PM7_COSMO_Area_square_ang 540.54

PM7_COSMO_Volue_cubic_ang 633.28

PM7_Electron_Affinity_ev 1.16

PM7_Ionization_Energy_ev 8.5

PM7_Energy_Gap_ev 7.34

PM7_Global_Hardness_ev 3.67

PM7_Global_Softness_ev 0.2724795640326976

PM7_Chemical_Potential_ev -4.83

PM7_Electronigativity_ev 4.83

PM7_Back_Donation_Energy_ev -0.9175

PM7_Electrophilicity_ev 3.178324250681199

OPENEYE_Name ~{N}-[(1~{S})-1-[6-(4-fluoropyrazol-1-yl)-3-pyridyl]ethyl]-1-methoxy-4-[4-methyl-6-[(5-methyl-1~{H}-pyrazol-3-yl)amino]pyrimidin-2-yl]cyclohexanecarboxamide

SMILES c1cc(ncc1C(C)NC(=O)C2(CCC(CC2)c3nc(cc(n3)Nc4cc([nH]n4)C)C)OC)n5cc(cn5)F

Canonical_SMILES CO[C@@]1(CC[C@@H](CC1)c1nc(C)cc(n1)Nc1n[nH]c(c1)C)C(=O)N[C@H](c1ccc(nc1)n1ncc(c1)F)C

InChI 1/C27H32FN9O2/c1-16-11-22(33-23-12-17(2)35-36-23)34-25(31-16)19-7-9-27(39-4,10-8-19)26(38)32-18(3)20-5-6-24(29-13-20)37-15-21(28)14-30-37/h5-6,11-15,18-19H,7-10H2,1-4H3,(H,32,38)(H2,31,33,34,35,36)/f/h32-33,35H

InChI_3D 1S/C27H32FN9O2/c1-16-11-22(33-23-12-17(2)35-36-23)34-25(31-16)19-7-9-27(39-4,10-8-19)26(38)32-18(3)20-5-6-24(29-13-20)37-15-21(28)14-30-37/h5-6,11-15,18-19H,7-10H2,1-4H3,(H,32,38)(H2,31,33,34,35,36)/t18-,19-,27+/m0/s1

AuxInfo 1/1/N:23,24,25,26,1,2,17,18,19,20,3,4,5,6,7,10,11,27,21,8,9,13,14,12,15,16,22,39,28,29,30,36,35,31,33,32,34,37,38/E:(7,8)(9,10)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;s1d5;s6d7;d3;d4;s2;s3;s4;;;;;s17;s18;s15s17s18;s16s19s20;s10;s11;;;s8s25;s5d12;d6;s10d15;d13s15;d14;s11s32;s7s12s29;s13s14;s16s27;d16;s22s26;s9;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s33;s35;s36;/rC:;-.8675,.4975,0;7.133,5.0067,0;4.0503,6.6853,0;.8675,1.5027,0;-2.8241,3.1992,0;-2.6492,1.591,0;.8675,.4975,0;-3.3226,2.3323,0;7.6343,4.1355,0;3.0972,6.3776,0;-.8675,1.5027,0;6.133,5.0054,0;4.6343,5.8737,0;6.1306,3.2704,0;3.2341,.8601,0;5.4526,1.4218,0;4.8648,3.0542,0;4.5069,1.0812,0;3.9191,2.7136,0;5.6268,2.4065,0;3.7353,1.7254,0;8.6343,4.1369,0;2.29,6.9679,0;2.5981,-.505,0;1.8596,2.4195,0;1.7328,-.0038,0;0,2.0104,0;-1.844,2.9988,0;7.1355,3.263,0;5.6294,4.1415,0;4.0476,5.0635,0;3.0929,5.3761,0;-1.735,2.0001,0;5.6343,5.8722,0;2.2341,.8615,0;3.7328,-.0067,0;2.7975,2.0725,0;-4.3168,2.2248,0;0,-.5,0;-1.3001,.2469,0;7.3831,5.4397,0;4.2063,7.1603,0;1.3012,1.7514,0;-3.0296,3.655,0;-2.7516,1.1016,0;5.9526,1.421,0;5.5383,.9292,0;4.6167,3.4883,0;5.2496,3.3735,0;4.7563,.6478,0;4.124,.7596,0;3.4191,2.7173,0;3.8349,3.2065,0;6.0962,2.2344,0;8.6336,4.6369,0;8.635,3.6369,0;9.1343,4.1376,0;2.5852,7.3715,0;1.9949,6.5644,0;1.8864,7.2631,0;2.8487,-.0724,0;2.3475,-.9377,0;3.0307,-.7556,0;1.6861,1.9506,0;2.0332,2.8885,0;1.3907,2.5931,0;1.4822,-.4364,0;2.6874,5.0835,0;5.885,6.3048,0;1.9847,1.2949,0;

Duplicates DB15822

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15822.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15822.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15822.sdf

Formula	C₂₇H₃₂FN₉O₂
MW	533.61
InChIKey	GBLBJPZSROAGMF-YFIHXOOSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	11
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.16
logP	4.664
PSA	135.53
MR	143.255
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.95003
PM7_Total_Energy_ev	-6478.04265
PM7_Electronic_Energy_ev	-60592.01979
PM7_Dipole_Debye	7.34225
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.5
PM7_LUMO_Energy_ev	-1.16
PM7_COSMO_Area_square_ang	540.54
PM7_COSMO_Volue_cubic_ang	633.28
PM7_Electron_Affinity_ev	1.16
PM7_Ionization_Energy_ev	8.5
PM7_Energy_Gap_ev	7.34
PM7_Global_Hardness_ev	3.67
PM7_Global_Softness_ev	0.2724795640326976
PM7_Chemical_Potential_ev	-4.83
PM7_Electronigativity_ev	4.83
PM7_Back_Donation_Energy_ev	-0.9175
PM7_Electrophilicity_ev	3.178324250681199
OPENEYE_Name	~{N}-[(1~{S})-1-[6-(4-fluoropyrazol-1-yl)-3-pyridyl]ethyl]-1-methoxy-4-[4-methyl-6-[(5-methyl-1~{H}-pyrazol-3-yl)amino]pyrimidin-2-yl]cyclohexanecarboxamide
SMILES	c1cc(ncc1C(C)NC(=O)C2(CCC(CC2)c3nc(cc(n3)Nc4cc([nH]n4)C)C)OC)n5cc(cn5)F
Canonical_SMILES	CO[C@@]1(CC[C@@H](CC1)c1nc(C)cc(n1)Nc1n[nH]c(c1)C)C(=O)N[C@H](c1ccc(nc1)n1ncc(c1)F)C
InChI	1/C27H32FN9O2/c1-16-11-22(33-23-12-17(2)35-36-23)34-25(31-16)19-7-9-27(39-4,10-8-19)26(38)32-18(3)20-5-6-24(29-13-20)37-15-21(28)14-30-37/h5-6,11-15,18-19H,7-10H2,1-4H3,(H,32,38)(H2,31,33,34,35,36)/f/h32-33,35H
InChI_3D	1S/C27H32FN9O2/c1-16-11-22(33-23-12-17(2)35-36-23)34-25(31-16)19-7-9-27(39-4,10-8-19)26(38)32-18(3)20-5-6-24(29-13-20)37-15-21(28)14-30-37/h5-6,11-15,18-19H,7-10H2,1-4H3,(H,32,38)(H2,31,33,34,35,36)/t18-,19-,27+/m0/s1
AuxInfo	1/1/N:23,24,25,26,1,2,17,18,19,20,3,4,5,6,7,10,11,27,21,8,9,13,14,12,15,16,22,39,28,29,30,36,35,31,33,32,34,37,38/E:(7,8)(9,10)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;s1d5;s6d7;d3;d4;s2;s3;s4;;;;;s17;s18;s15s17s18;s16s19s20;s10;s11;;;s8s25;s5d12;d6;s10d15;d13s15;d14;s11s32;s7s12s29;s13s14;s16s27;d16;s22s26;s9;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s33;s35;s36;/rC:;-.8675,.4975,0;7.133,5.0067,0;4.0503,6.6853,0;.8675,1.5027,0;-2.8241,3.1992,0;-2.6492,1.591,0;.8675,.4975,0;-3.3226,2.3323,0;7.6343,4.1355,0;3.0972,6.3776,0;-.8675,1.5027,0;6.133,5.0054,0;4.6343,5.8737,0;6.1306,3.2704,0;3.2341,.8601,0;5.4526,1.4218,0;4.8648,3.0542,0;4.5069,1.0812,0;3.9191,2.7136,0;5.6268,2.4065,0;3.7353,1.7254,0;8.6343,4.1369,0;2.29,6.9679,0;2.5981,-.505,0;1.8596,2.4195,0;1.7328,-.0038,0;0,2.0104,0;-1.844,2.9988,0;7.1355,3.263,0;5.6294,4.1415,0;4.0476,5.0635,0;3.0929,5.3761,0;-1.735,2.0001,0;5.6343,5.8722,0;2.2341,.8615,0;3.7328,-.0067,0;2.7975,2.0725,0;-4.3168,2.2248,0;0,-.5,0;-1.3001,.2469,0;7.3831,5.4397,0;4.2063,7.1603,0;1.3012,1.7514,0;-3.0296,3.655,0;-2.7516,1.1016,0;5.9526,1.421,0;5.5383,.9292,0;4.6167,3.4883,0;5.2496,3.3735,0;4.7563,.6478,0;4.124,.7596,0;3.4191,2.7173,0;3.8349,3.2065,0;6.0962,2.2344,0;8.6336,4.6369,0;8.635,3.6369,0;9.1343,4.1376,0;2.5852,7.3715,0;1.9949,6.5644,0;1.8864,7.2631,0;2.8487,-.0724,0;2.3475,-.9377,0;3.0307,-.7556,0;1.6861,1.9506,0;2.0332,2.8885,0;1.3907,2.5931,0;1.4822,-.4364,0;2.6874,5.0835,0;5.885,6.3048,0;1.9847,1.2949,0;
Duplicates	DB15822
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15822.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15822.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15822.sdf