CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17235_p7 (13404)

Formula C₂₈H₃₈FN₆O₅S

MW 589.71

InChIKey NVWKNQGHVMMAJW-PFTCEKNTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 79

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 83

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

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 1.65

logP 4.4014

PSA 139.59

MR 163.497

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.45314

PM7_Total_Energy_ev -7181.61706

PM7_Electronic_Energy_ev -74724.00987

PM7_Dipole_Debye 15.47378

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.351

PM7_LUMO_Energy_ev -4.163

PM7_COSMO_Area_square_ang 533.99

PM7_COSMO_Volue_cubic_ang 682.45

PM7_Electron_Affinity_ev 4.163

PM7_Ionization_Energy_ev 11.351

PM7_Energy_Gap_ev 7.188

PM7_Global_Hardness_ev 3.594

PM7_Global_Softness_ev 0.27824151363383415

PM7_Chemical_Potential_ev -7.757

PM7_Electronigativity_ev 7.757

PM7_Back_Donation_Energy_ev -0.8985

PM7_Electrophilicity_ev 8.371041875347801

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

SMILES c1c2c(c(cc1F)C[NH+]3CCC(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)cc2C[N@@H+]1CC[C@H](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/p+1/fC28H38FN6O5S/h34H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/CRV:41.6/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/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;-.7302,4.1517,0;-1.8481,2.8248,0;.0385,3.5041,0;-1.0793,2.1772,0;4.3362,2.5082,0;5.2041,1.0059,0;5.2065,3.0111,0;6.0745,1.5088,0;-1.6696,3.8088,0;-3.4167,4.8139,0;-4.4196,3.8169,0;1.7439,-5.7578,0;4.9969,-6.621,0;.8679,2.5135,0;-3.4196,3.8139,0;1.7293,-3.7578,0;2.6012,1.5123,0;3.4748,.0023,0;4.3394,1.5082,0;-.1321,2.5135,0;4.9912,-4.621,0;5.9941,-5.6181,0;3.9941,-5.6238,0;6.0801,2.5139,0;-3.4225,2.8139,0;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;-.9802,4.5847,0;-.3469,4.4727,0;-2.0993,2.3925,0;-2.3172,2.9976,0;.2885,3.9371,0;.5087,3.334,0;-.8319,1.7427,0;-1.4636,1.8573,0;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;-1.7559,4.3013,0;-2.9167,4.8125,0;-3.9167,4.8154,0;-3.4152,5.3139,0;-4.4181,4.3169,0;-4.4211,3.3169,0;-4.9196,3.8183,0;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;.8679,3.0135,0;1.3679,2.5135,0;5.4235,-4.3698,0;-3.8563,2.5652,0;-.0472,2.0208,0;

Duplicates DB17235_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17235_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17235_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17235_p7.sdf

Formula	C₂₈H₃₈FN₆O₅S
MW	589.71
InChIKey	NVWKNQGHVMMAJW-PFTCEKNTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	79
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	83
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
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	1.65
logP	4.4014
PSA	139.59
MR	163.497
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.45314
PM7_Total_Energy_ev	-7181.61706
PM7_Electronic_Energy_ev	-74724.00987
PM7_Dipole_Debye	15.47378
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.351
PM7_LUMO_Energy_ev	-4.163
PM7_COSMO_Area_square_ang	533.99
PM7_COSMO_Volue_cubic_ang	682.45
PM7_Electron_Affinity_ev	4.163
PM7_Ionization_Energy_ev	11.351
PM7_Energy_Gap_ev	7.188
PM7_Global_Hardness_ev	3.594
PM7_Global_Softness_ev	0.27824151363383415
PM7_Chemical_Potential_ev	-7.757
PM7_Electronigativity_ev	7.757
PM7_Back_Donation_Energy_ev	-0.8985
PM7_Electrophilicity_ev	8.371041875347801
OPENEYE_Name	~{N}-[5-[6-fluoro-8-[[4-(1-hydroxy-1-methyl-ethyl)piperidin-1-ium-1-yl]methyl]-2-morpholino-quinazolin-4-yl]-2-methoxy-3-pyridyl]methanesulfonamide
SMILES	c1c2c(c(cc1F)C[NH+]3CCC(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)cc2C[N@@H+]1CC[C@H](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/p+1/fC28H38FN6O5S/h34H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/CRV:41.6/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/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;-.7302,4.1517,0;-1.8481,2.8248,0;.0385,3.5041,0;-1.0793,2.1772,0;4.3362,2.5082,0;5.2041,1.0059,0;5.2065,3.0111,0;6.0745,1.5088,0;-1.6696,3.8088,0;-3.4167,4.8139,0;-4.4196,3.8169,0;1.7439,-5.7578,0;4.9969,-6.621,0;.8679,2.5135,0;-3.4196,3.8139,0;1.7293,-3.7578,0;2.6012,1.5123,0;3.4748,.0023,0;4.3394,1.5082,0;-.1321,2.5135,0;4.9912,-4.621,0;5.9941,-5.6181,0;3.9941,-5.6238,0;6.0801,2.5139,0;-3.4225,2.8139,0;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;-.9802,4.5847,0;-.3469,4.4727,0;-2.0993,2.3925,0;-2.3172,2.9976,0;.2885,3.9371,0;.5087,3.334,0;-.8319,1.7427,0;-1.4636,1.8573,0;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;-1.7559,4.3013,0;-2.9167,4.8125,0;-3.9167,4.8154,0;-3.4152,5.3139,0;-4.4181,4.3169,0;-4.4211,3.3169,0;-4.9196,3.8183,0;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;.8679,3.0135,0;1.3679,2.5135,0;5.4235,-4.3698,0;-3.8563,2.5652,0;-.0472,2.0208,0;
Duplicates	DB17235_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17235_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17235_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17235_p7.sdf