CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15036_p0 (12193)

Formula C₃₃H₂₉F₂N₅O₄S

MW 629.68

InChIKey WLAVZAAODLTUSW-SQBIMTKRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 45

Number_Rings 6

Number_Bonds 79

Rotat_Bonds 14

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.44

logP 7.0591

PSA 142.71

MR 167.943

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.24315

PM7_Total_Energy_ev -7662.57067

PM7_Electronic_Energy_ev -67235.36884

PM7_Dipole_Debye 4.85981

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.641

PM7_LUMO_Energy_ev -1.302

PM7_COSMO_Area_square_ang 632.6

PM7_COSMO_Volue_cubic_ang 715.69

PM7_Electron_Affinity_ev 1.302

PM7_Ionization_Energy_ev 8.641

PM7_Energy_Gap_ev 7.339

PM7_Global_Hardness_ev 3.6695

PM7_Global_Softness_ev 0.2725166916473634

PM7_Chemical_Potential_ev -4.9715

PM7_Electronigativity_ev 4.9715

PM7_Back_Donation_Energy_ev -0.917375

PM7_Electrophilicity_ev 3.3677356928736883

OPENEYE_Name ~{N}1'-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridyl]thieno[3,2-b]pyridin-7-yl]oxy-phenyl]-~{N}1-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

SMILES c1cc(ncc1CNCCOC)c2cc3c(s2)c(ccn3)Oc4ccc(cc4F)NC(=O)C5(CC5)C(=O)Nc6ccc(cc6)F

Canonical_SMILES COCCNCc1ccc(nc1)c1sc2c(c1)nccc2Oc1ccc(cc1F)NC(=O)C1(CC1)C(=O)Nc1ccc(cc1)F

InChI 1/C33H29F2N5O4S/c1-43-15-14-36-18-20-2-8-25(38-19-20)29-17-26-30(45-29)28(10-13-37-26)44-27-9-7-23(16-24(27)35)40-32(42)33(11-12-33)31(41)39-22-5-3-21(34)4-6-22/h2-10,13,16-17,19,36H,11-12,14-15,18H2,1H3,(H,39,41)(H,40,42)/f/h39-40H

InChI_3D 1S/C33H29F2N5O4S/c1-43-15-14-36-18-20-2-8-25(38-19-20)29-17-26-30(45-29)28(10-13-37-26)44-27-9-7-23(16-24(27)35)40-32(42)33(11-12-33)31(41)39-22-5-3-21(34)4-6-22/h2-10,13,16-17,19,36H,11-12,14-15,18H2,1H3,(H,39,41)(H,40,42)

AuxInfo 1/1/N:30,1,6,7,3,4,2,8,5,9,27,28,12,32,33,11,10,31,13,14,20,16,17,21,23,15,18,19,24,22,25,26,29,43,44,38,34,35,36,37,39,40,42,41,45/E:(3,4)(5,6)(11,12)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;d3;s4;d1;;;;d9;;s1d13;s10;s3d4;s2d11;s5;s9;s6d7;s11d18;s15d19;s8;d10s23;;;;s27;s25s26s27s28;;s14;;s32;s12d15;s13d23;s16s25;s17s26;s31s32;d25;d26;s18s19;s30s33;s20;s21;s22s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s27;s27;s28;s28;s30;s30;s30;s31;s31;s32;s32;s33;s33;s36;s37;s38;/rC:5.7859,-.3696,0;-2.3827,3.3836,0;-5.1489,10.8607,0;-3.5155,10.2756,0;-1.5166,2.8836,0;-4.8099,11.807,0;-3.1765,11.222,0;4.7859,-.3696,0;0,1.0058,0;2.6938,-.3125,0;-1.5195,4.8888,0;;5.7909,1.3655,0;6.2909,.4935,0;1.736,-.0012,0;-4.4999,10.0998,0;-2.3885,4.3836,0;-.6475,3.3888,0;.868,1.5138,0;-3.822,11.9925,0;-.6446,4.3939,0;1.736,1.0058,0;4.2858,.5024,0;3.2858,.5023,0;-4.1904,8.3956,0;-3.2611,5.8798,0;-5.7682,6.9163,0;-5.4217,5.9783,0;-4.7805,6.7481,0;7.547,-2.244,0;7.2909,.4892,0;8.7872,-.3833,0;9.2834,-1.2515,0;.868,-.4978,0;4.7858,1.3743,0;-4.8371,9.1584,0;-3.2567,4.8798,0;8.2909,.4848,0;-3.2065,8.5743,0;-2.3973,6.3836,0;.868,2.5138,0;8.4152,-1.7478,0;-3.4848,12.9339,0;.22,4.8965,0;2.6938,1.3169,0;6.0347,-.8033,0;-2.8149,3.1323,0;-5.6407,10.7706,0;-3.1927,9.8938,0;-1.5158,2.3836,0;-5.1344,12.1874,0;-2.6843,11.3099,0;4.5353,-.8023,0;-.4337,1.2545,0;2.8483,-.788,0;-1.5224,5.3888,0;-.4327,-.2506,0;6.0434,1.7971,0;-6.2601,6.827,0;-5.7709,7.4163,0;-5.0987,5.5965,0;-5.8536,5.7264,0;7.2989,-1.8099,0;7.7951,-2.6781,0;7.1129,-2.4921,0;7.2888,-.0108,0;7.2931,.9892,0;9.2212,-.1352,0;8.3531,-.6315,0;9.7175,-1.0034,0;9.5315,-1.6856,0;-5.3291,9.069,0;-3.6886,4.6279,0;8.5428,.9168,0;

Duplicates DB15036_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15036_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15036_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15036_p0.sdf

Formula	C₃₃H₂₉F₂N₅O₄S
MW	629.68
InChIKey	WLAVZAAODLTUSW-SQBIMTKRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	45
Number_Rings	6
Number_Bonds	79
Rotat_Bonds	14
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.44
logP	7.0591
PSA	142.71
MR	167.943
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.24315
PM7_Total_Energy_ev	-7662.57067
PM7_Electronic_Energy_ev	-67235.36884
PM7_Dipole_Debye	4.85981
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.641
PM7_LUMO_Energy_ev	-1.302
PM7_COSMO_Area_square_ang	632.6
PM7_COSMO_Volue_cubic_ang	715.69
PM7_Electron_Affinity_ev	1.302
PM7_Ionization_Energy_ev	8.641
PM7_Energy_Gap_ev	7.339
PM7_Global_Hardness_ev	3.6695
PM7_Global_Softness_ev	0.2725166916473634
PM7_Chemical_Potential_ev	-4.9715
PM7_Electronigativity_ev	4.9715
PM7_Back_Donation_Energy_ev	-0.917375
PM7_Electrophilicity_ev	3.3677356928736883
OPENEYE_Name	~{N}1'-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridyl]thieno[3,2-b]pyridin-7-yl]oxy-phenyl]-~{N}1-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILES	c1cc(ncc1CNCCOC)c2cc3c(s2)c(ccn3)Oc4ccc(cc4F)NC(=O)C5(CC5)C(=O)Nc6ccc(cc6)F
Canonical_SMILES	COCCNCc1ccc(nc1)c1sc2c(c1)nccc2Oc1ccc(cc1F)NC(=O)C1(CC1)C(=O)Nc1ccc(cc1)F
InChI	1/C33H29F2N5O4S/c1-43-15-14-36-18-20-2-8-25(38-19-20)29-17-26-30(45-29)28(10-13-37-26)44-27-9-7-23(16-24(27)35)40-32(42)33(11-12-33)31(41)39-22-5-3-21(34)4-6-22/h2-10,13,16-17,19,36H,11-12,14-15,18H2,1H3,(H,39,41)(H,40,42)/f/h39-40H
InChI_3D	1S/C33H29F2N5O4S/c1-43-15-14-36-18-20-2-8-25(38-19-20)29-17-26-30(45-29)28(10-13-37-26)44-27-9-7-23(16-24(27)35)40-32(42)33(11-12-33)31(41)39-22-5-3-21(34)4-6-22/h2-10,13,16-17,19,36H,11-12,14-15,18H2,1H3,(H,39,41)(H,40,42)
AuxInfo	1/1/N:30,1,6,7,3,4,2,8,5,9,27,28,12,32,33,11,10,31,13,14,20,16,17,21,23,15,18,19,24,22,25,26,29,43,44,38,34,35,36,37,39,40,42,41,45/E:(3,4)(5,6)(11,12)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;d3;s4;d1;;;;d9;;s1d13;s10;s3d4;s2d11;s5;s9;s6d7;s11d18;s15d19;s8;d10s23;;;;s27;s25s26s27s28;;s14;;s32;s12d15;s13d23;s16s25;s17s26;s31s32;d25;d26;s18s19;s30s33;s20;s21;s22s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s27;s27;s28;s28;s30;s30;s30;s31;s31;s32;s32;s33;s33;s36;s37;s38;/rC:5.7859,-.3696,0;-2.3827,3.3836,0;-5.1489,10.8607,0;-3.5155,10.2756,0;-1.5166,2.8836,0;-4.8099,11.807,0;-3.1765,11.222,0;4.7859,-.3696,0;0,1.0058,0;2.6938,-.3125,0;-1.5195,4.8888,0;;5.7909,1.3655,0;6.2909,.4935,0;1.736,-.0012,0;-4.4999,10.0998,0;-2.3885,4.3836,0;-.6475,3.3888,0;.868,1.5138,0;-3.822,11.9925,0;-.6446,4.3939,0;1.736,1.0058,0;4.2858,.5024,0;3.2858,.5023,0;-4.1904,8.3956,0;-3.2611,5.8798,0;-5.7682,6.9163,0;-5.4217,5.9783,0;-4.7805,6.7481,0;7.547,-2.244,0;7.2909,.4892,0;8.7872,-.3833,0;9.2834,-1.2515,0;.868,-.4978,0;4.7858,1.3743,0;-4.8371,9.1584,0;-3.2567,4.8798,0;8.2909,.4848,0;-3.2065,8.5743,0;-2.3973,6.3836,0;.868,2.5138,0;8.4152,-1.7478,0;-3.4848,12.9339,0;.22,4.8965,0;2.6938,1.3169,0;6.0347,-.8033,0;-2.8149,3.1323,0;-5.6407,10.7706,0;-3.1927,9.8938,0;-1.5158,2.3836,0;-5.1344,12.1874,0;-2.6843,11.3099,0;4.5353,-.8023,0;-.4337,1.2545,0;2.8483,-.788,0;-1.5224,5.3888,0;-.4327,-.2506,0;6.0434,1.7971,0;-6.2601,6.827,0;-5.7709,7.4163,0;-5.0987,5.5965,0;-5.8536,5.7264,0;7.2989,-1.8099,0;7.7951,-2.6781,0;7.1129,-2.4921,0;7.2888,-.0108,0;7.2931,.9892,0;9.2212,-.1352,0;8.3531,-.6315,0;9.7175,-1.0034,0;9.5315,-1.6856,0;-5.3291,9.069,0;-3.6886,4.6279,0;8.5428,.9168,0;
Duplicates	DB15036_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15036_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15036_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15036_p0.sdf