CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06494_p0 (5882)

Formula C₃₆H₃₁F₂N₅O₄S

MW 667.73

InChIKey UCQSBGOFELXYIN-SQBIMTKRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 48

Number_Rings 6

Number_Bonds 84

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 7.04

logP 6.9862

PSA 125.84

MR 183.334

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.95244

PM7_Total_Energy_ev -8058.00997

PM7_Electronic_Energy_ev -85060.19893

PM7_Dipole_Debye 4.32099

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.569

PM7_LUMO_Energy_ev -0.871

PM7_COSMO_Area_square_ang 587.11

PM7_COSMO_Volue_cubic_ang 762.8

PM7_Electron_Affinity_ev 0.871

PM7_Ionization_Energy_ev 8.569

PM7_Energy_Gap_ev 7.698

PM7_Global_Hardness_ev 3.849

PM7_Global_Softness_ev 0.2598077422707197

PM7_Chemical_Potential_ev -4.72

PM7_Electronigativity_ev 4.72

PM7_Back_Donation_Energy_ev -0.96225

PM7_Electrophilicity_ev 2.8940504027020006

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

SMILES c1ccc(cc1)CN(C)Cc2c3c(n(c(=O)n(c3=O)c4ccccc4)Cc5c(cccc5F)F)sc2c6ccc(cc6)NC(=O)NOC

Canonical_SMILES CONC(=O)Nc1ccc(cc1)c1sc2c(c1CN(Cc1ccccc1)C)c(=O)n(c(=O)n2Cc1c(F)cccc1F)c1ccccc1

InChI 1/C36H31F2N5O4S/c1-41(20-23-10-5-3-6-11-23)21-28-31-33(44)43(26-12-7-4-8-13-26)36(46)42(22-27-29(37)14-9-15-30(27)38)34(31)48-32(28)24-16-18-25(19-17-24)39-35(45)40-47-2/h3-19H,20-22H2,1-2H3,(H2,39,40,45)/f/h39-40H

InChI_3D 1S/C36H31F2N5O4S/c1-41(20-23-10-5-3-6-11-23)21-28-31-33(44)43(26-12-7-4-8-13-26)36(46)42(22-27-29(37)14-9-15-30(27)38)34(31)48-32(28)24-16-18-25(19-17-24)39-35(45)40-47-2/h3-19H,20-22H2,1-2H3,(H2,39,40,45)

AuxInfo 1/1/N:32,33,1,2,3,4,5,6,7,10,11,12,13,16,17,8,9,14,15,35,36,34,20,18,24,23,22,21,25,26,19,27,29,28,31,30,46,47,39,40,41,38,37,42,44,43,45,48/E:(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(18,19)(29,30)(37,38)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;;s3;d4;s5;d6;d8;s9;d7;s7;s8d9;;d10s11;s19;;d12s13;s14d15;s16d22;d17s22;s18d21;d19;s19;;;;;s22;s20;s21;s23s29s30;s28s30s34;s24s31;s31;s32s35s36;d29;d30;d31;s33s40;s25;s26;s27s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s39;s40;/rC:.6281,-5.1948,0;-2.6049,-1.509,0;.3164,-4.2446,0;1.6057,-5.4056,0;-2.6093,-.5089,0;-1.7396,-2.0102,0;.8591,5.5189,0;4.7832,1.3699,0;4.7834,-.3651,0;.989,-3.4976,0;2.2783,-4.6586,0;-1.7395,-.0051,0;-.8698,-1.5064,0;5.7884,1.3699,0;5.7886,-.3651,0;-.0041,5.0139,0;1.7311,5.0189,0;4.2858,.5024,0;1.736,-.0012,0;1.9734,-3.7009,0;2.6938,-.3125,0;.868,3.5138,0;-.8653,-.5013,0;6.2962,.5025,0;-.004,4.0138,0;1.74,4.0138,0;3.2858,.5023,0;1.736,1.0058,0;.868,-.4978,0;0,1.0058,0;7.7963,-.3635,0;4.2899,-2.4226,0;10.2963,-1.2293,0;.868,2.5138,0;2.6426,-2.9578,0;3.0028,-1.2636,0;;.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;9.2963,-1.2294,0;-.8693,3.5125,0;2.6075,3.5164,0;2.6938,1.3169,0;.2935,-5.5664,0;-3.0376,-1.7596,0;-.1728,-4.1414,0;1.7595,-5.8814,0;-3.043,-.2602,0;-1.7396,-2.5102,0;.8569,6.0189,0;4.5326,1.8025,0;4.5327,-.7978,0;.8331,-3.0226,0;2.7671,-4.7641,0;-1.7416,.4949,0;-.4371,-1.757,0;6.0371,1.8037,0;6.0373,-.7988,0;-.4378,5.2626,0;2.1626,5.2715,0;4.3939,-1.9335,0;4.1859,-2.9117,0;4.7789,-2.5266,0;10.2963,-.7293,0;10.2963,-1.7293,0;10.7963,-1.2293,0;1.368,2.5138,0;.368,2.5138,0;2.271,-2.6232,0;3.0141,-3.2923,0;3.4783,-1.1091,0;2.5272,-1.4181,0;7.5462,.9356,0;9.0462,.0696,0;

Duplicates DB06494_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06494_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06494_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06494_p0.sdf

Formula	C₃₆H₃₁F₂N₅O₄S
MW	667.73
InChIKey	UCQSBGOFELXYIN-SQBIMTKRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	48
Number_Rings	6
Number_Bonds	84
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	7.04
logP	6.9862
PSA	125.84
MR	183.334
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.95244
PM7_Total_Energy_ev	-8058.00997
PM7_Electronic_Energy_ev	-85060.19893
PM7_Dipole_Debye	4.32099
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.569
PM7_LUMO_Energy_ev	-0.871
PM7_COSMO_Area_square_ang	587.11
PM7_COSMO_Volue_cubic_ang	762.8
PM7_Electron_Affinity_ev	0.871
PM7_Ionization_Energy_ev	8.569
PM7_Energy_Gap_ev	7.698
PM7_Global_Hardness_ev	3.849
PM7_Global_Softness_ev	0.2598077422707197
PM7_Chemical_Potential_ev	-4.72
PM7_Electronigativity_ev	4.72
PM7_Back_Donation_Energy_ev	-0.96225
PM7_Electrophilicity_ev	2.8940504027020006
OPENEYE_Name	1-[4-[5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-2,4-dioxo-3-phenyl-thieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxy-urea
SMILES	c1ccc(cc1)CN(C)Cc2c3c(n(c(=O)n(c3=O)c4ccccc4)Cc5c(cccc5F)F)sc2c6ccc(cc6)NC(=O)NOC
Canonical_SMILES	CONC(=O)Nc1ccc(cc1)c1sc2c(c1CN(Cc1ccccc1)C)c(=O)n(c(=O)n2Cc1c(F)cccc1F)c1ccccc1
InChI	1/C36H31F2N5O4S/c1-41(20-23-10-5-3-6-11-23)21-28-31-33(44)43(26-12-7-4-8-13-26)36(46)42(22-27-29(37)14-9-15-30(27)38)34(31)48-32(28)24-16-18-25(19-17-24)39-35(45)40-47-2/h3-19H,20-22H2,1-2H3,(H2,39,40,45)/f/h39-40H
InChI_3D	1S/C36H31F2N5O4S/c1-41(20-23-10-5-3-6-11-23)21-28-31-33(44)43(26-12-7-4-8-13-26)36(46)42(22-27-29(37)14-9-15-30(27)38)34(31)48-32(28)24-16-18-25(19-17-24)39-35(45)40-47-2/h3-19H,20-22H2,1-2H3,(H2,39,40,45)
AuxInfo	1/1/N:32,33,1,2,3,4,5,6,7,10,11,12,13,16,17,8,9,14,15,35,36,34,20,18,24,23,22,21,25,26,19,27,29,28,31,30,46,47,39,40,41,38,37,42,44,43,45,48/E:(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(18,19)(29,30)(37,38)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;;s3;d4;s5;d6;d8;s9;d7;s7;s8d9;;d10s11;s19;;d12s13;s14d15;s16d22;d17s22;s18d21;d19;s19;;;;;s22;s20;s21;s23s29s30;s28s30s34;s24s31;s31;s32s35s36;d29;d30;d31;s33s40;s25;s26;s27s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s39;s40;/rC:.6281,-5.1948,0;-2.6049,-1.509,0;.3164,-4.2446,0;1.6057,-5.4056,0;-2.6093,-.5089,0;-1.7396,-2.0102,0;.8591,5.5189,0;4.7832,1.3699,0;4.7834,-.3651,0;.989,-3.4976,0;2.2783,-4.6586,0;-1.7395,-.0051,0;-.8698,-1.5064,0;5.7884,1.3699,0;5.7886,-.3651,0;-.0041,5.0139,0;1.7311,5.0189,0;4.2858,.5024,0;1.736,-.0012,0;1.9734,-3.7009,0;2.6938,-.3125,0;.868,3.5138,0;-.8653,-.5013,0;6.2962,.5025,0;-.004,4.0138,0;1.74,4.0138,0;3.2858,.5023,0;1.736,1.0058,0;.868,-.4978,0;0,1.0058,0;7.7963,-.3635,0;4.2899,-2.4226,0;10.2963,-1.2293,0;.868,2.5138,0;2.6426,-2.9578,0;3.0028,-1.2636,0;;.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;9.2963,-1.2294,0;-.8693,3.5125,0;2.6075,3.5164,0;2.6938,1.3169,0;.2935,-5.5664,0;-3.0376,-1.7596,0;-.1728,-4.1414,0;1.7595,-5.8814,0;-3.043,-.2602,0;-1.7396,-2.5102,0;.8569,6.0189,0;4.5326,1.8025,0;4.5327,-.7978,0;.8331,-3.0226,0;2.7671,-4.7641,0;-1.7416,.4949,0;-.4371,-1.757,0;6.0371,1.8037,0;6.0373,-.7988,0;-.4378,5.2626,0;2.1626,5.2715,0;4.3939,-1.9335,0;4.1859,-2.9117,0;4.7789,-2.5266,0;10.2963,-.7293,0;10.2963,-1.7293,0;10.7963,-1.2293,0;1.368,2.5138,0;.368,2.5138,0;2.271,-2.6232,0;3.0141,-3.2923,0;3.4783,-1.1091,0;2.5272,-1.4181,0;7.5462,.9356,0;9.0462,.0696,0;
Duplicates	DB06494_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06494_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06494_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06494_p0.sdf