CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14787 (12027)

Formula C₂₄H₂₂ClN₂O₇PS

MW 548.93

InChIKey YDTUJCNTIMWHPJ-CYSPOYASNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.47

logP 5.0429

PSA 158.16

MR 137.833

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -238.03038

PM7_Total_Energy_ev -6304.45853

PM7_Electronic_Energy_ev -51634.37267

PM7_Dipole_Debye 3.95718

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.771

PM7_LUMO_Energy_ev -1.449

PM7_COSMO_Area_square_ang 510.54

PM7_COSMO_Volue_cubic_ang 589.21

PM7_Electron_Affinity_ev 1.449

PM7_Ionization_Energy_ev 8.771

PM7_Energy_Gap_ev 7.322

PM7_Global_Hardness_ev 3.661

PM7_Global_Softness_ev 0.27314941272876264

PM7_Chemical_Potential_ev -5.11

PM7_Electronigativity_ev 5.11

PM7_Back_Donation_Energy_ev -0.91525

PM7_Electrophilicity_ev 3.5662523900573615

OPENEYE_Name [(1~{R})-2-[4-[6-(4-chlorophenyl)-4-oxo-thieno[3,2-d]pyrimidin-3-yl]-2-methoxy-phenoxy]-1-cyclopropyl-ethyl] dihydrogen phosphate

SMILES c1cc(ccc1c2cc3c(s2)c(=O)n(cn3)c4ccc(c(c4)OC)OCC(C5CC5)OP(=O)(O)O)Cl

Canonical_SMILES COc1cc(ccc1OC[C@@H](C1CC1)OP(=O)(O)O)n1cnc2c(c1=O)sc(c2)c1ccc(cc1)Cl

InChI 1/C24H22ClN2O7PS/c1-32-20-10-17(8-9-19(20)33-12-21(14-2-3-14)34-35(29,30)31)27-13-26-18-11-22(36-23(18)24(27)28)15-4-6-16(25)7-5-15/h4-11,13-14,21H,2-3,12H2,1H3,(H2,29,30,31)/f/h29-30H

InChI_3D 1S/C24H22ClN2O7PS/c1-32-20-10-17(8-9-19(20)33-12-21(14-2-3-14)34-35(29,30)31)27-13-26-18-11-22(36-23(18)24(27)28)15-4-6-16(25)7-5-15/h4-11,13-14,21H,2-3,12H2,1H3,(H2,29,30,31)/t21-/m0/s1

AuxInfo 1/1/N:22,19,20,1,2,5,6,3,4,8,7,23,17,21,9,14,11,10,12,13,24,15,16,18,36,25,26,27,28,29,30,31,32,33,34,35/E:(2,3)(4,5)(6,7)(29,30,31)/F:22,19,20,1,2,5,6,3,4,8,7,23,17,21,9,14,11,10,12,13,24,15,16,18,36,25,26,27,29,30,28,31,32,33,34,35/E:(2,3)(4,5)(6,7)(29,30)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOPSClHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;;s1d2;s7;s3d8;s4;s8d12;s5d6;d7s9;d10;;s16;;s19;s19s20;;;s21s23;s10d17;s11s17s18;d18;;;;s13s22;s12s23;s24;d28s29s30s33;s15s16;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s29;s30;/rC:4.7832,1.3699,0;4.7834,-.3651,0;-1.7328,1.0019,0;-2.6025,1.4956,0;5.7884,1.3699,0;5.7886,-.3651,0;2.6938,-.3125,0;-.8719,2.5084,0;4.2858,.5024,0;1.736,-.0012,0;-.8675,1.5032,0;-2.6069,2.5008,0;-1.7417,3.0123,0;6.2962,.5025,0;3.2858,.5023,0;1.736,1.0058,0;;.868,1.5138,0;-6.3614,.1564,0;-7.3475,.3224,0;-6.7103,1.0956,0;-.8822,4.5161,0;-4.3389,2.4881,0;-5.2012,1.9817,0;.868,-.4978,0;0,1.0058,0;.868,2.5138,0;-6.7203,4.5687,0;-5.3516,4.2127,0;-7.0763,3.2,0;-1.7461,4.0123,0;-3.4766,2.9944,0;-5.7076,2.844,0;-6.2139,3.7063,0;2.6938,1.3169,0;7.2962,.5025,0;4.5326,1.8025,0;4.5327,-.7978,0;-1.7306,.5019,0;-3.034,1.2431,0;6.0371,1.8037,0;6.0373,-.7988,0;2.8483,-.788,0;-.4393,2.7591,0;-.4327,-.2506,0;-6.3577,-.3436,0;-5.8696,.2467,0;-7.7826,.5688,0;-7.5147,-.1488,0;-7.0348,1.476,0;-.6303,4.0842,0;-1.1341,4.948,0;-.4503,4.768,0;-4.5921,2.9192,0;-4.0857,2.0569,0;-4.9481,1.5505,0;-5.3553,4.7127,0;-7.0726,2.7,0;

Duplicates DB14787

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14787.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14787.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14787.sdf

Formula	C₂₄H₂₂ClN₂O₇PS
MW	548.93
InChIKey	YDTUJCNTIMWHPJ-CYSPOYASNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.47
logP	5.0429
PSA	158.16
MR	137.833
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-238.03038
PM7_Total_Energy_ev	-6304.45853
PM7_Electronic_Energy_ev	-51634.37267
PM7_Dipole_Debye	3.95718
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.771
PM7_LUMO_Energy_ev	-1.449
PM7_COSMO_Area_square_ang	510.54
PM7_COSMO_Volue_cubic_ang	589.21
PM7_Electron_Affinity_ev	1.449
PM7_Ionization_Energy_ev	8.771
PM7_Energy_Gap_ev	7.322
PM7_Global_Hardness_ev	3.661
PM7_Global_Softness_ev	0.27314941272876264
PM7_Chemical_Potential_ev	-5.11
PM7_Electronigativity_ev	5.11
PM7_Back_Donation_Energy_ev	-0.91525
PM7_Electrophilicity_ev	3.5662523900573615
OPENEYE_Name	[(1~{R})-2-[4-[6-(4-chlorophenyl)-4-oxo-thieno[3,2-d]pyrimidin-3-yl]-2-methoxy-phenoxy]-1-cyclopropyl-ethyl] dihydrogen phosphate
SMILES	c1cc(ccc1c2cc3c(s2)c(=O)n(cn3)c4ccc(c(c4)OC)OCC(C5CC5)OP(=O)(O)O)Cl
Canonical_SMILES	COc1cc(ccc1OC[C@@H](C1CC1)OP(=O)(O)O)n1cnc2c(c1=O)sc(c2)c1ccc(cc1)Cl
InChI	1/C24H22ClN2O7PS/c1-32-20-10-17(8-9-19(20)33-12-21(14-2-3-14)34-35(29,30)31)27-13-26-18-11-22(36-23(18)24(27)28)15-4-6-16(25)7-5-15/h4-11,13-14,21H,2-3,12H2,1H3,(H2,29,30,31)/f/h29-30H
InChI_3D	1S/C24H22ClN2O7PS/c1-32-20-10-17(8-9-19(20)33-12-21(14-2-3-14)34-35(29,30)31)27-13-26-18-11-22(36-23(18)24(27)28)15-4-6-16(25)7-5-15/h4-11,13-14,21H,2-3,12H2,1H3,(H2,29,30,31)/t21-/m0/s1
AuxInfo	1/1/N:22,19,20,1,2,5,6,3,4,8,7,23,17,21,9,14,11,10,12,13,24,15,16,18,36,25,26,27,28,29,30,31,32,33,34,35/E:(2,3)(4,5)(6,7)(29,30,31)/F:22,19,20,1,2,5,6,3,4,8,7,23,17,21,9,14,11,10,12,13,24,15,16,18,36,25,26,27,29,30,28,31,32,33,34,35/E:(2,3)(4,5)(6,7)(29,30)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOPSClHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;;s1d2;s7;s3d8;s4;s8d12;s5d6;d7s9;d10;;s16;;s19;s19s20;;;s21s23;s10d17;s11s17s18;d18;;;;s13s22;s12s23;s24;d28s29s30s33;s15s16;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s29;s30;/rC:4.7832,1.3699,0;4.7834,-.3651,0;-1.7328,1.0019,0;-2.6025,1.4956,0;5.7884,1.3699,0;5.7886,-.3651,0;2.6938,-.3125,0;-.8719,2.5084,0;4.2858,.5024,0;1.736,-.0012,0;-.8675,1.5032,0;-2.6069,2.5008,0;-1.7417,3.0123,0;6.2962,.5025,0;3.2858,.5023,0;1.736,1.0058,0;;.868,1.5138,0;-6.3614,.1564,0;-7.3475,.3224,0;-6.7103,1.0956,0;-.8822,4.5161,0;-4.3389,2.4881,0;-5.2012,1.9817,0;.868,-.4978,0;0,1.0058,0;.868,2.5138,0;-6.7203,4.5687,0;-5.3516,4.2127,0;-7.0763,3.2,0;-1.7461,4.0123,0;-3.4766,2.9944,0;-5.7076,2.844,0;-6.2139,3.7063,0;2.6938,1.3169,0;7.2962,.5025,0;4.5326,1.8025,0;4.5327,-.7978,0;-1.7306,.5019,0;-3.034,1.2431,0;6.0371,1.8037,0;6.0373,-.7988,0;2.8483,-.788,0;-.4393,2.7591,0;-.4327,-.2506,0;-6.3577,-.3436,0;-5.8696,.2467,0;-7.7826,.5688,0;-7.5147,-.1488,0;-7.0348,1.476,0;-.6303,4.0842,0;-1.1341,4.948,0;-.4503,4.768,0;-4.5921,2.9192,0;-4.0857,2.0569,0;-4.9481,1.5505,0;-5.3553,4.7127,0;-7.0726,2.7,0;
Duplicates	DB14787
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14787.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14787.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14787.sdf