CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17235_p0 (13403)

Formula C₂₈H₃₇FN₆O₅S

MW 588.7

InChIKey NVWKNQGHVMMAJW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 82

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.65

logP 4.1872

PSA 138.39

MR 162.535

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.0491

PM7_Total_Energy_ev -7173.45852

PM7_Electronic_Energy_ev -72298.74677

PM7_Dipole_Debye 4.53257

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.364

PM7_LUMO_Energy_ev -1.281

PM7_COSMO_Area_square_ang 552.77

PM7_COSMO_Volue_cubic_ang 684.34

PM7_Electron_Affinity_ev 1.281

PM7_Ionization_Energy_ev 8.364

PM7_Energy_Gap_ev 7.083

PM7_Global_Hardness_ev 3.5415

PM7_Global_Softness_ev 0.2823662289990117

PM7_Chemical_Potential_ev -4.8225

PM7_Electronigativity_ev 4.8225

PM7_Back_Donation_Energy_ev -0.885375

PM7_Electrophilicity_ev 3.2834259847522236

OPENEYE_Name ~{N}-[5-[6-fluoro-8-[[4-(1-hydroxy-1-methyl-ethyl)-1-piperidyl]methyl]-2-morpholino-quinazolin-4-yl]-2-methoxy-3-pyridyl]methanesulfonamide

SMILES c1c2c(c(cc1F)CN3CCC(CC3)C(C)(C)O)nc(nc2c4cc(c(nc4)OC)NS(=O)(=O)C)N5CCOCC5

Canonical_SMILES COc1ncc(cc1NS(=O)(=O)C)c1nc(nc2c1cc(F)cc2CN1CCC(CC1)C(O)(C)C)N1CCOCC1

InChI 1/C28H37FN6O5S/c1-28(2,36)20-5-7-34(8-6-20)17-19-13-21(29)15-22-24(31-27(32-25(19)22)35-9-11-40-12-10-35)18-14-23(33-41(4,37)38)26(39-3)30-16-18/h13-16,20,33,36H,5-12,17H2,1-4H3

InChI_3D 1S/C28H37FN6O5S/c1-28(2,36)20-5-7-34(8-6-20)17-19-13-21(29)15-22-24(31-27(32-25(19)22)35-9-11-40-12-10-35)18-14-23(33-41(4,37)38)26(39-3)30-16-18/h13-16,20,33,36H,5-12,17H2,1-4H3

AuxInfo 1/0/N:23,24,25,26,14,15,16,17,18,19,20,21,3,2,1,4,27,6,7,22,10,5,9,11,8,12,13,28,40,29,31,30,34,33,32,38,35,36,39,37,41/E:(1,2)(5,6)(7,8)(9,10)(11,12)(37,38)/CRV:41.6/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2s4;s3;s5d7;s2;s1d3;s5s6;d9;;;;s14;s15;;;s18;s19;s14s15;;;;;s7;s22s23s24;d4s12;s8d13;d11s13;s13s18s19;s16s17s27;s9;;;s20s21;s28;s12s25;s10;s26s34d35d36;s1;s2;s3;s4;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s34;s38;/rC:.8679,-.4977,0;3.469,-2.7502,0;0,1.0056,0;1.7338,-2.7527,0;1.7371,0,0;2.6037,-2.2489,0;.8679,1.5135,0;1.7358,1.0056,0;3.4732,-3.7503,0;;2.6038,-.4989,0;2.6034,-4.2541,0;3.4735,1.0079,0;.0004,5.0264,0;1.7354,5.0264,0;.0004,4.0212,0;1.7354,4.0212,0;4.3362,2.5082,0;5.2041,1.0059,0;5.2065,3.0111,0;6.0745,1.5088,0;.8679,5.5239,0;1.2248,7.5076,0;2.6335,7.6322,0;1.7439,-5.7578,0;4.9969,-6.621,0;.8679,2.5135,0;1.9915,6.8656,0;1.7293,-3.7578,0;2.6012,1.5123,0;3.4748,.0023,0;4.3394,1.5082,0;.8679,3.5135,0;4.9912,-4.621,0;5.9941,-5.6181,0;3.9941,-5.6238,0;6.0801,2.5139,0;2.7581,6.2235,0;2.6077,-5.254,0;-.8653,-.5013,0;4.9941,-5.621,0;.8677,-.9977,0;3.9016,-2.4996,0;-.4337,1.2543,0;1.3012,-2.502,0;-.1697,5.4966,0;-.4921,4.9401,0;2.2279,4.9401,0;1.9055,5.4966,0;-.4918,4.109,0;-.1725,3.552,0;1.9083,3.552,0;2.2276,4.109,0;3.8439,2.4203,0;4.1645,2.9778,0;5.5253,.6227,0;4.8821,.6234,0;4.8843,3.3934,0;5.5263,3.3955,0;6.5672,1.5938,0;6.2447,1.0387,0;.5469,5.9072,0;1.5458,7.8909,0;.9038,7.1243,0;.8415,7.8286,0;3.0169,7.3112,0;2.2502,7.9533,0;2.9545,8.0156,0;1.492,-5.3259,0;1.9957,-6.1897,0;1.3119,-6.0097,0;4.4969,-6.6224,0;5.4969,-6.6196,0;4.9983,-7.121,0;1.3679,2.5135,0;.3679,2.5135,0;5.4235,-4.3698,0;3.2278,6.395,0;

Duplicates DB17235_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17235_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17235_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17235_p0.sdf

Formula	C₂₈H₃₇FN₆O₅S
MW	588.7
InChIKey	NVWKNQGHVMMAJW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	82
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.65
logP	4.1872
PSA	138.39
MR	162.535
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.0491
PM7_Total_Energy_ev	-7173.45852
PM7_Electronic_Energy_ev	-72298.74677
PM7_Dipole_Debye	4.53257
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.364
PM7_LUMO_Energy_ev	-1.281
PM7_COSMO_Area_square_ang	552.77
PM7_COSMO_Volue_cubic_ang	684.34
PM7_Electron_Affinity_ev	1.281
PM7_Ionization_Energy_ev	8.364
PM7_Energy_Gap_ev	7.083
PM7_Global_Hardness_ev	3.5415
PM7_Global_Softness_ev	0.2823662289990117
PM7_Chemical_Potential_ev	-4.8225
PM7_Electronigativity_ev	4.8225
PM7_Back_Donation_Energy_ev	-0.885375
PM7_Electrophilicity_ev	3.2834259847522236
OPENEYE_Name	~{N}-[5-[6-fluoro-8-[[4-(1-hydroxy-1-methyl-ethyl)-1-piperidyl]methyl]-2-morpholino-quinazolin-4-yl]-2-methoxy-3-pyridyl]methanesulfonamide
SMILES	c1c2c(c(cc1F)CN3CCC(CC3)C(C)(C)O)nc(nc2c4cc(c(nc4)OC)NS(=O)(=O)C)N5CCOCC5
Canonical_SMILES	COc1ncc(cc1NS(=O)(=O)C)c1nc(nc2c1cc(F)cc2CN1CCC(CC1)C(O)(C)C)N1CCOCC1
InChI	1/C28H37FN6O5S/c1-28(2,36)20-5-7-34(8-6-20)17-19-13-21(29)15-22-24(31-27(32-25(19)22)35-9-11-40-12-10-35)18-14-23(33-41(4,37)38)26(39-3)30-16-18/h13-16,20,33,36H,5-12,17H2,1-4H3
InChI_3D	1S/C28H37FN6O5S/c1-28(2,36)20-5-7-34(8-6-20)17-19-13-21(29)15-22-24(31-27(32-25(19)22)35-9-11-40-12-10-35)18-14-23(33-41(4,37)38)26(39-3)30-16-18/h13-16,20,33,36H,5-12,17H2,1-4H3
AuxInfo	1/0/N:23,24,25,26,14,15,16,17,18,19,20,21,3,2,1,4,27,6,7,22,10,5,9,11,8,12,13,28,40,29,31,30,34,33,32,38,35,36,39,37,41/E:(1,2)(5,6)(7,8)(9,10)(11,12)(37,38)/CRV:41.6/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2s4;s3;s5d7;s2;s1d3;s5s6;d9;;;;s14;s15;;;s18;s19;s14s15;;;;;s7;s22s23s24;d4s12;s8d13;d11s13;s13s18s19;s16s17s27;s9;;;s20s21;s28;s12s25;s10;s26s34d35d36;s1;s2;s3;s4;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s34;s38;/rC:.8679,-.4977,0;3.469,-2.7502,0;0,1.0056,0;1.7338,-2.7527,0;1.7371,0,0;2.6037,-2.2489,0;.8679,1.5135,0;1.7358,1.0056,0;3.4732,-3.7503,0;;2.6038,-.4989,0;2.6034,-4.2541,0;3.4735,1.0079,0;.0004,5.0264,0;1.7354,5.0264,0;.0004,4.0212,0;1.7354,4.0212,0;4.3362,2.5082,0;5.2041,1.0059,0;5.2065,3.0111,0;6.0745,1.5088,0;.8679,5.5239,0;1.2248,7.5076,0;2.6335,7.6322,0;1.7439,-5.7578,0;4.9969,-6.621,0;.8679,2.5135,0;1.9915,6.8656,0;1.7293,-3.7578,0;2.6012,1.5123,0;3.4748,.0023,0;4.3394,1.5082,0;.8679,3.5135,0;4.9912,-4.621,0;5.9941,-5.6181,0;3.9941,-5.6238,0;6.0801,2.5139,0;2.7581,6.2235,0;2.6077,-5.254,0;-.8653,-.5013,0;4.9941,-5.621,0;.8677,-.9977,0;3.9016,-2.4996,0;-.4337,1.2543,0;1.3012,-2.502,0;-.1697,5.4966,0;-.4921,4.9401,0;2.2279,4.9401,0;1.9055,5.4966,0;-.4918,4.109,0;-.1725,3.552,0;1.9083,3.552,0;2.2276,4.109,0;3.8439,2.4203,0;4.1645,2.9778,0;5.5253,.6227,0;4.8821,.6234,0;4.8843,3.3934,0;5.5263,3.3955,0;6.5672,1.5938,0;6.2447,1.0387,0;.5469,5.9072,0;1.5458,7.8909,0;.9038,7.1243,0;.8415,7.8286,0;3.0169,7.3112,0;2.2502,7.9533,0;2.9545,8.0156,0;1.492,-5.3259,0;1.9957,-6.1897,0;1.3119,-6.0097,0;4.4969,-6.6224,0;5.4969,-6.6196,0;4.9983,-7.121,0;1.3679,2.5135,0;.3679,2.5135,0;5.4235,-4.3698,0;3.2278,6.395,0;
Duplicates	DB17235_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17235_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17235_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17235_p0.sdf