CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06494_p7 (5883)

Formula C₃₆H₃₂F₂N₅O₄S

MW 668.74

InChIKey UCQSBGOFELXYIN-GRCMUGQANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 80

Number_Heavy_Atoms 48

Number_Rings 6

Number_Bonds 85

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 7.04

logP 5.5691

PSA 127.04

MR 184.592

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.51243

PM7_Total_Energy_ev -8065.88095

PM7_Electronic_Energy_ev -86032.58875

PM7_Dipole_Debye 9.86942

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.203

PM7_LUMO_Energy_ev -3.645

PM7_COSMO_Area_square_ang 585.3

PM7_COSMO_Volue_cubic_ang 769.35

PM7_Electron_Affinity_ev 3.645

PM7_Ionization_Energy_ev 11.203

PM7_Energy_Gap_ev 7.558

PM7_Global_Hardness_ev 3.779

PM7_Global_Softness_ev 0.2646202699126753

PM7_Chemical_Potential_ev -7.424

PM7_Electronigativity_ev 7.424

PM7_Back_Donation_Energy_ev -0.94475

PM7_Electrophilicity_ev 7.292375760783276

OPENEYE_Name (~{R})-benzyl-[[1-[(2,6-difluorophenyl)methyl]-6-[4-(methoxycarbamoylamino)phenyl]-2,4-dioxo-3-phenyl-thieno[2,3-d]pyrimidin-5-yl]methyl]-methyl-ammonium

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

Canonical_SMILES CONC(=O)Nc1ccc(cc1)c1sc2c(c1C[N@@H+](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)/p+1/fC36H32F2N5O4S/h39-41H/q+1

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)/p+1

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:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s41;/rC:4.5508,-6.0288,0;-2.6049,-1.509,0;5.2222,-5.2876,0;3.5721,-5.8237,0;-2.6093,-.5089,0;-1.7396,-2.0102,0;.8591,5.5189,0;4.7832,1.3699,0;4.7834,-.3651,0;4.9116,-4.3316,0;3.2615,-4.8677,0;-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;3.9297,-4.1168,0;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;2.3607,-2.5236,0;10.2963,-1.2293,0;.868,2.5138,0;3.6207,-3.1657,0;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;4.7053,-6.5044,0;-3.0376,-1.7596,0;5.7111,-5.3923,0;3.238,-6.1957,0;-3.043,-.2602,0;-1.7396,-2.5102,0;.8569,6.0189,0;4.5326,1.8025,0;4.5327,-.7978,0;5.2473,-3.961,0;2.7721,-4.7651,0;-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;2.2062,-2.0481,0;2.5152,-2.9991,0;1.8851,-2.6781,0;10.2963,-.7293,0;10.2963,-1.7293,0;10.7963,-1.2293,0;1.368,2.5138,0;.368,2.5138,0;4.0962,-3.0112,0;3.1452,-3.3202,0;2.5272,-1.4181,0;3.4783,-1.1091,0;7.5462,.9356,0;9.0462,.0696,0;3.7873,-2.0602,0;

Duplicates DB06494_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06494_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06494_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06494_p7.sdf

Formula	C₃₆H₃₂F₂N₅O₄S
MW	668.74
InChIKey	UCQSBGOFELXYIN-GRCMUGQANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	80
Number_Heavy_Atoms	48
Number_Rings	6
Number_Bonds	85
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	7.04
logP	5.5691
PSA	127.04
MR	184.592
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.51243
PM7_Total_Energy_ev	-8065.88095
PM7_Electronic_Energy_ev	-86032.58875
PM7_Dipole_Debye	9.86942
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.203
PM7_LUMO_Energy_ev	-3.645
PM7_COSMO_Area_square_ang	585.3
PM7_COSMO_Volue_cubic_ang	769.35
PM7_Electron_Affinity_ev	3.645
PM7_Ionization_Energy_ev	11.203
PM7_Energy_Gap_ev	7.558
PM7_Global_Hardness_ev	3.779
PM7_Global_Softness_ev	0.2646202699126753
PM7_Chemical_Potential_ev	-7.424
PM7_Electronigativity_ev	7.424
PM7_Back_Donation_Energy_ev	-0.94475
PM7_Electrophilicity_ev	7.292375760783276
OPENEYE_Name	(~{R})-benzyl-[[1-[(2,6-difluorophenyl)methyl]-6-[4-(methoxycarbamoylamino)phenyl]-2,4-dioxo-3-phenyl-thieno[2,3-d]pyrimidin-5-yl]methyl]-methyl-ammonium
SMILES	c1ccc(cc1)C[NH+](C)Cc2c3c(n(c(=O)n(c3=O)c4ccccc4)Cc5c(cccc5F)F)sc2c6ccc(cc6)NC(=O)NOC
Canonical_SMILES	CONC(=O)Nc1ccc(cc1)c1sc2c(c1C[N@@H+](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)/p+1/fC36H32F2N5O4S/h39-41H/q+1
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)/p+1
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:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s41;/rC:4.5508,-6.0288,0;-2.6049,-1.509,0;5.2222,-5.2876,0;3.5721,-5.8237,0;-2.6093,-.5089,0;-1.7396,-2.0102,0;.8591,5.5189,0;4.7832,1.3699,0;4.7834,-.3651,0;4.9116,-4.3316,0;3.2615,-4.8677,0;-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;3.9297,-4.1168,0;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;2.3607,-2.5236,0;10.2963,-1.2293,0;.868,2.5138,0;3.6207,-3.1657,0;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;4.7053,-6.5044,0;-3.0376,-1.7596,0;5.7111,-5.3923,0;3.238,-6.1957,0;-3.043,-.2602,0;-1.7396,-2.5102,0;.8569,6.0189,0;4.5326,1.8025,0;4.5327,-.7978,0;5.2473,-3.961,0;2.7721,-4.7651,0;-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;2.2062,-2.0481,0;2.5152,-2.9991,0;1.8851,-2.6781,0;10.2963,-.7293,0;10.2963,-1.7293,0;10.7963,-1.2293,0;1.368,2.5138,0;.368,2.5138,0;4.0962,-3.0112,0;3.1452,-3.3202,0;2.5272,-1.4181,0;3.4783,-1.1091,0;7.5462,.9356,0;9.0462,.0696,0;3.7873,-2.0602,0;
Duplicates	DB06494_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06494_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06494_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06494_p7.sdf