CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07574 (7037)

Formula C₂₂H₂₅NO₆S

MW 431.5

InChIKey TYDIWMTWTXFWSY-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.63

logP 3.1724

PSA 121.89

MR 117.286

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.25895

PM7_Total_Energy_ev -5171.8201

PM7_Electronic_Energy_ev -46594.16933

PM7_Dipole_Debye 1.97495

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.943

PM7_LUMO_Energy_ev -0.935

PM7_COSMO_Area_square_ang 391

PM7_COSMO_Volue_cubic_ang 507.24

PM7_Electron_Affinity_ev 0.935

PM7_Ionization_Energy_ev 8.943

PM7_Energy_Gap_ev 8.008

PM7_Global_Hardness_ev 4.004

PM7_Global_Softness_ev 0.24975024975024976

PM7_Chemical_Potential_ev -4.939

PM7_Electronigativity_ev 4.939

PM7_Back_Donation_Energy_ev -1.001

PM7_Electrophilicity_ev 3.046168956043956

OPENEYE_Name 2-sulfanyl-~{N}-[(7~{S})-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5~{H}-benzo[a]heptalen-7-yl]acetamide

SMILES c1c2c(c(c(c1OC)OC)OC)-c3ccc(c(=O)cc3C(CC2)NC(=O)CS)OC

Canonical_SMILES SCC(=O)N[C@H]1CCc2c(c3c1cc(=O)c(cc3)OC)c(OC)c(c(c2)OC)OC

InChI 1/C22H25NO6S/c1-26-17-8-6-13-14(10-16(17)24)15(23-19(25)11-30)7-5-12-9-18(27-2)21(28-3)22(29-4)20(12)13/h6,8-10,15,30H,5,7,11H2,1-4H3,(H,23,25)/f/h23H

InChI_3D 1S/C22H25NO6S/c1-26-17-8-6-13-14(10-16(17)24)15(23-19(25)11-30)7-5-12-9-18(27-2)21(28-3)22(29-4)20(12)13/h6,8-10,15,30H,5,7,11H2,1-4H3,(H,23,25)/t15-/m0/s1

AuxInfo 1/1/N:21,18,20,19,15,7,16,8,1,9,22,3,10,11,17,13,12,4,14,2,6,5,23,24,25,29,26,28,27,30/F:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;s7;;s2d7;d9s10;d8;s9s12;;s3;s15;s11s16;;;;;s14;s14s17;d13;d14;s4s18;s5s19;s6s20;s12s21;s22;s1;s7;s8;s9;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s30;/rC:;0,-1.7321,0;-.5,-.866,0;1,0,0;1,-1.7321,0;1.5,-.866,0;.4609,-3.2262,0;.5356,-4.2234,0;-1.6863,-3.8886,0;-.3653,-2.6629,0;-1.3209,-2.9577,0;-.1974,-4.9036,0;-1.1863,-4.7546,0;-4.5011,-2.9154,0;-1.4888,-.717,0;-2.2219,-1.3972,0;-2.1472,-2.3944,0;1,1.7321,0;2.875,-3.2476,0;3,0,0;-.5828,-6.5922,0;-5.4899,-2.7663,0;-3.8776,-2.1335,0;-1.7496,-5.5808,0;-4.1358,-3.8462,0;1.5,.866,0;1.875,-3.2476,0;2.5,-.866,0;.0973,-5.8592,0;-6.4788,-2.6173,0;-.25,.433,0;.8939,-2.9762,0;1.0011,-4.4061,0;-2.1849,-3.9259,0;-1.9019,-.4353,0;-1.3062,-.2515,0;-2.6997,-1.5445,0;-2.4719,-.9641,0;-2.3298,-2.8598,0;.567,1.4821,0;1.433,1.9821,0;.75,2.1651,0;2.875,-2.7476,0;2.875,-3.7476,0;3.375,-3.2476,0;2.567,.25,0;3.433,-.25,0;3.25,.433,0;-.2163,-6.9323,0;-.9494,-6.2522,0;-.9229,-6.9588,0;-5.4154,-2.2719,0;-5.5644,-3.2607,0;-4.0603,-1.6681,0;-6.6614,-2.1518,0;

Duplicates DB07574

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07574.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07574.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07574.sdf

Formula	C₂₂H₂₅NO₆S
MW	431.5
InChIKey	TYDIWMTWTXFWSY-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.63
logP	3.1724
PSA	121.89
MR	117.286
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.25895
PM7_Total_Energy_ev	-5171.8201
PM7_Electronic_Energy_ev	-46594.16933
PM7_Dipole_Debye	1.97495
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.943
PM7_LUMO_Energy_ev	-0.935
PM7_COSMO_Area_square_ang	391
PM7_COSMO_Volue_cubic_ang	507.24
PM7_Electron_Affinity_ev	0.935
PM7_Ionization_Energy_ev	8.943
PM7_Energy_Gap_ev	8.008
PM7_Global_Hardness_ev	4.004
PM7_Global_Softness_ev	0.24975024975024976
PM7_Chemical_Potential_ev	-4.939
PM7_Electronigativity_ev	4.939
PM7_Back_Donation_Energy_ev	-1.001
PM7_Electrophilicity_ev	3.046168956043956
OPENEYE_Name	2-sulfanyl-~{N}-[(7~{S})-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5~{H}-benzo[a]heptalen-7-yl]acetamide
SMILES	c1c2c(c(c(c1OC)OC)OC)-c3ccc(c(=O)cc3C(CC2)NC(=O)CS)OC
Canonical_SMILES	SCC(=O)N[C@H]1CCc2c(c3c1cc(=O)c(cc3)OC)c(OC)c(c(c2)OC)OC
InChI	1/C22H25NO6S/c1-26-17-8-6-13-14(10-16(17)24)15(23-19(25)11-30)7-5-12-9-18(27-2)21(28-3)22(29-4)20(12)13/h6,8-10,15,30H,5,7,11H2,1-4H3,(H,23,25)/f/h23H
InChI_3D	1S/C22H25NO6S/c1-26-17-8-6-13-14(10-16(17)24)15(23-19(25)11-30)7-5-12-9-18(27-2)21(28-3)22(29-4)20(12)13/h6,8-10,15,30H,5,7,11H2,1-4H3,(H,23,25)/t15-/m0/s1
AuxInfo	1/1/N:21,18,20,19,15,7,16,8,1,9,22,3,10,11,17,13,12,4,14,2,6,5,23,24,25,29,26,28,27,30/F:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;s7;;s2d7;d9s10;d8;s9s12;;s3;s15;s11s16;;;;;s14;s14s17;d13;d14;s4s18;s5s19;s6s20;s12s21;s22;s1;s7;s8;s9;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s30;/rC:;0,-1.7321,0;-.5,-.866,0;1,0,0;1,-1.7321,0;1.5,-.866,0;.4609,-3.2262,0;.5356,-4.2234,0;-1.6863,-3.8886,0;-.3653,-2.6629,0;-1.3209,-2.9577,0;-.1974,-4.9036,0;-1.1863,-4.7546,0;-4.5011,-2.9154,0;-1.4888,-.717,0;-2.2219,-1.3972,0;-2.1472,-2.3944,0;1,1.7321,0;2.875,-3.2476,0;3,0,0;-.5828,-6.5922,0;-5.4899,-2.7663,0;-3.8776,-2.1335,0;-1.7496,-5.5808,0;-4.1358,-3.8462,0;1.5,.866,0;1.875,-3.2476,0;2.5,-.866,0;.0973,-5.8592,0;-6.4788,-2.6173,0;-.25,.433,0;.8939,-2.9762,0;1.0011,-4.4061,0;-2.1849,-3.9259,0;-1.9019,-.4353,0;-1.3062,-.2515,0;-2.6997,-1.5445,0;-2.4719,-.9641,0;-2.3298,-2.8598,0;.567,1.4821,0;1.433,1.9821,0;.75,2.1651,0;2.875,-2.7476,0;2.875,-3.7476,0;3.375,-3.2476,0;2.567,.25,0;3.433,-.25,0;3.25,.433,0;-.2163,-6.9323,0;-.9494,-6.2522,0;-.9229,-6.9588,0;-5.4154,-2.2719,0;-5.5644,-3.2607,0;-4.0603,-1.6681,0;-6.6614,-2.1518,0;
Duplicates	DB07574
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07574.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07574.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07574.sdf