CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11853_p0 (9574)

Formula C₂₉H₂₇F₂N₇O₅S

MW 623.64

InChIKey AOMXMOCNKJTRQP-SWQYCRJUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 44

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 12

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 4.39

logP 4.2144

PSA 160.85

MR 160.929

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.12792

PM7_Total_Energy_ev -7810.67214

PM7_Electronic_Energy_ev -75045.00032

PM7_Dipole_Debye 8.33034

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.641

PM7_LUMO_Energy_ev -0.83

PM7_COSMO_Area_square_ang 564.72

PM7_COSMO_Volue_cubic_ang 682.3

PM7_Electron_Affinity_ev 0.83

PM7_Ionization_Energy_ev 8.641

PM7_Energy_Gap_ev 7.811

PM7_Global_Hardness_ev 3.9055

PM7_Global_Softness_ev 0.2560491614389963

PM7_Chemical_Potential_ev -4.7355

PM7_Electronigativity_ev 4.7355

PM7_Back_Donation_Energy_ev -0.976375

PM7_Electrophilicity_ev 2.8709461336576623

OPENEYE_Name 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxo-thieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxy-urea

SMILES c1cc(c(c(c1)F)Cn2c3c(c(c(s3)c4ccc(cc4)NC(=O)NOC)CN(C)C)c(=O)n(c2=O)c5ccc(nn5)OC)F

Canonical_SMILES CONC(=O)Nc1ccc(cc1)c1sc2c(c1CN(C)C)c(=O)n(c(=O)n2Cc1c(F)cccc1F)c1ccc(nn1)OC

InChI 1/C29H27F2N7O5S/c1-36(2)14-19-24-26(39)38(22-12-13-23(42-3)34-33-22)29(41)37(15-18-20(30)6-5-7-21(18)31)27(24)44-25(19)16-8-10-17(11-9-16)32-28(40)35-43-4/h5-13H,14-15H2,1-4H3,(H2,32,35,40)/f/h32,35H

InChI_3D 1S/C29H27F2N7O5S/c1-36(2)14-19-24-26(39)38(22-12-13-23(42-3)34-33-22)29(41)37(15-18-20(30)6-5-7-21(18)31)27(24)44-25(19)16-8-10-17(11-9-16)32-28(40)35-43-4/h5-13H,14-15H2,1-4H3,(H2,32,35,40)

AuxInfo 1/1/N:24,25,26,27,1,6,7,2,3,4,5,8,9,29,28,10,14,13,12,15,16,18,19,11,17,21,20,23,22,42,43,34,30,31,35,36,33,32,37,39,38,40,41,44/E:(1,2)(6,7)(8,9)(10,11)(20,21)(30,31)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOFFSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;d8;s2d3;;s11;;s4d5;s6d13;d7s13;s10d12;s8;s9;d11;s11;;;;;;;s13;s12;d18;d19s30;s18s21s22;s20s22s28;s14s23;s23;s24s25s29;d21;d22;d23;s19s26;s27s35;s15;s16;s17s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s34;s35;/rC:.8591,5.5189,0;4.7832,1.3699,0;4.7834,-.3651,0;5.7884,1.3699,0;5.7886,-.3651,0;-.0041,5.0139,0;1.7311,5.0189,0;-1.735,.0026,0;-2.6004,-.4986,0;4.2858,.5024,0;1.736,-.0012,0;2.6938,-.3125,0;.868,3.5138,0;6.2962,.5025,0;-.004,4.0138,0;1.74,4.0138,0;3.2858,.5023,0;-.8653,-.5013,0;-2.6046,-1.4986,0;1.736,1.0058,0;.868,-.4978,0;0,1.0058,0;7.7963,-.3635,0;2.6426,-2.9578,0;4.2899,-2.4226,0;-3.4748,-2.9961,0;10.2963,-1.2293,0;.868,2.5138,0;3.0028,-1.2636,0;-.8609,-1.5062,0;-1.7349,-2.0024,0;;.868,1.5138,0;7.2962,.5025,0;8.7963,-.3634,0;3.3117,-2.2146,0;.8675,-1.4978,0;-.8675,1.5032,0;7.2963,-1.2295,0;-3.472,-1.9961,0;9.2963,-1.2294,0;-.8693,3.5125,0;2.6075,3.5164,0;2.6938,1.3169,0;.8569,6.0189,0;4.5326,1.8025,0;4.5327,-.7978,0;6.0371,1.8037,0;6.0373,-.7988,0;-.4378,5.2626,0;2.1626,5.2715,0;-1.735,.5026,0;-3.033,-.248,0;2.271,-2.6232,0;3.0141,-3.2923,0;2.308,-3.3293,0;4.1859,-2.9117,0;4.3939,-1.9335,0;4.7789,-2.5266,0;-2.9749,-2.9975,0;-3.9748,-2.9947,0;-3.4763,-3.4961,0;10.2963,-.7293,0;10.2963,-1.7293,0;10.7963,-1.2293,0;1.368,2.5138,0;.368,2.5138,0;2.5272,-1.4181,0;3.4783,-1.1091,0;7.5462,.9356,0;9.0462,.0696,0;

Duplicates DB11853_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11853_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11853_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11853_p0.sdf

Formula	C₂₉H₂₇F₂N₇O₅S
MW	623.64
InChIKey	AOMXMOCNKJTRQP-SWQYCRJUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	44
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	12
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	4.39
logP	4.2144
PSA	160.85
MR	160.929
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.12792
PM7_Total_Energy_ev	-7810.67214
PM7_Electronic_Energy_ev	-75045.00032
PM7_Dipole_Debye	8.33034
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.641
PM7_LUMO_Energy_ev	-0.83
PM7_COSMO_Area_square_ang	564.72
PM7_COSMO_Volue_cubic_ang	682.3
PM7_Electron_Affinity_ev	0.83
PM7_Ionization_Energy_ev	8.641
PM7_Energy_Gap_ev	7.811
PM7_Global_Hardness_ev	3.9055
PM7_Global_Softness_ev	0.2560491614389963
PM7_Chemical_Potential_ev	-4.7355
PM7_Electronigativity_ev	4.7355
PM7_Back_Donation_Energy_ev	-0.976375
PM7_Electrophilicity_ev	2.8709461336576623
OPENEYE_Name	1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxo-thieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxy-urea
SMILES	c1cc(c(c(c1)F)Cn2c3c(c(c(s3)c4ccc(cc4)NC(=O)NOC)CN(C)C)c(=O)n(c2=O)c5ccc(nn5)OC)F
Canonical_SMILES	CONC(=O)Nc1ccc(cc1)c1sc2c(c1CN(C)C)c(=O)n(c(=O)n2Cc1c(F)cccc1F)c1ccc(nn1)OC
InChI	1/C29H27F2N7O5S/c1-36(2)14-19-24-26(39)38(22-12-13-23(42-3)34-33-22)29(41)37(15-18-20(30)6-5-7-21(18)31)27(24)44-25(19)16-8-10-17(11-9-16)32-28(40)35-43-4/h5-13H,14-15H2,1-4H3,(H2,32,35,40)/f/h32,35H
InChI_3D	1S/C29H27F2N7O5S/c1-36(2)14-19-24-26(39)38(22-12-13-23(42-3)34-33-22)29(41)37(15-18-20(30)6-5-7-21(18)31)27(24)44-25(19)16-8-10-17(11-9-16)32-28(40)35-43-4/h5-13H,14-15H2,1-4H3,(H2,32,35,40)
AuxInfo	1/1/N:24,25,26,27,1,6,7,2,3,4,5,8,9,29,28,10,14,13,12,15,16,18,19,11,17,21,20,23,22,42,43,34,30,31,35,36,33,32,37,39,38,40,41,44/E:(1,2)(6,7)(8,9)(10,11)(20,21)(30,31)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOFFSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;d8;s2d3;;s11;;s4d5;s6d13;d7s13;s10d12;s8;s9;d11;s11;;;;;;;s13;s12;d18;d19s30;s18s21s22;s20s22s28;s14s23;s23;s24s25s29;d21;d22;d23;s19s26;s27s35;s15;s16;s17s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s34;s35;/rC:.8591,5.5189,0;4.7832,1.3699,0;4.7834,-.3651,0;5.7884,1.3699,0;5.7886,-.3651,0;-.0041,5.0139,0;1.7311,5.0189,0;-1.735,.0026,0;-2.6004,-.4986,0;4.2858,.5024,0;1.736,-.0012,0;2.6938,-.3125,0;.868,3.5138,0;6.2962,.5025,0;-.004,4.0138,0;1.74,4.0138,0;3.2858,.5023,0;-.8653,-.5013,0;-2.6046,-1.4986,0;1.736,1.0058,0;.868,-.4978,0;0,1.0058,0;7.7963,-.3635,0;2.6426,-2.9578,0;4.2899,-2.4226,0;-3.4748,-2.9961,0;10.2963,-1.2293,0;.868,2.5138,0;3.0028,-1.2636,0;-.8609,-1.5062,0;-1.7349,-2.0024,0;;.868,1.5138,0;7.2962,.5025,0;8.7963,-.3634,0;3.3117,-2.2146,0;.8675,-1.4978,0;-.8675,1.5032,0;7.2963,-1.2295,0;-3.472,-1.9961,0;9.2963,-1.2294,0;-.8693,3.5125,0;2.6075,3.5164,0;2.6938,1.3169,0;.8569,6.0189,0;4.5326,1.8025,0;4.5327,-.7978,0;6.0371,1.8037,0;6.0373,-.7988,0;-.4378,5.2626,0;2.1626,5.2715,0;-1.735,.5026,0;-3.033,-.248,0;2.271,-2.6232,0;3.0141,-3.2923,0;2.308,-3.3293,0;4.1859,-2.9117,0;4.3939,-1.9335,0;4.7789,-2.5266,0;-2.9749,-2.9975,0;-3.9748,-2.9947,0;-3.4763,-3.4961,0;10.2963,-.7293,0;10.2963,-1.7293,0;10.7963,-1.2293,0;1.368,2.5138,0;.368,2.5138,0;2.5272,-1.4181,0;3.4783,-1.1091,0;7.5462,.9356,0;9.0462,.0696,0;
Duplicates	DB11853_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11853_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11853_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11853_p0.sdf