CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07713 (7187)

Formula C₁₇H₂₂NO₆PS

MW 399.4

InChIKey BZVYQWLRCHLAGK-NPVYFSBINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.14

logP 4.272

PSA 131.12

MR 99.6738

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -261.77165

PM7_Total_Energy_ev -4697.33759

PM7_Electronic_Energy_ev -35062.75526

PM7_Dipole_Debye 6.93822

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.157

PM7_LUMO_Energy_ev -0.703

PM7_COSMO_Area_square_ang 384.43

PM7_COSMO_Volue_cubic_ang 448.29

PM7_Electron_Affinity_ev 0.703

PM7_Ionization_Energy_ev 9.157

PM7_Energy_Gap_ev 8.454

PM7_Global_Hardness_ev 4.227

PM7_Global_Softness_ev 0.2365744026496333

PM7_Chemical_Potential_ev -4.93

PM7_Electronigativity_ev 4.93

PM7_Back_Donation_Energy_ev -1.05675

PM7_Electrophilicity_ev 2.874958599479536

OPENEYE_Name [(1~{S})-1-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-2-methyl-propyl]phosphonic acid

SMILES c1cc(ccc1c2ccc(cc2)S(=O)(=O)NC(C(C)C)P(=O)(O)O)OC

Canonical_SMILES COc1ccc(cc1)c1ccc(cc1)S(=O)(=O)N[C@@H](P(=O)(O)O)C(C)C

InChI 1/C17H22NO6PS/c1-12(2)17(25(19,20)21)18-26(22,23)16-10-6-14(7-11-16)13-4-8-15(24-3)9-5-13/h4-12,17-18H,1-3H3,(H2,19,20,21)/f/h19-20H

InChI_3D 1S/C17H22NO6PS/c1-12(2)17(25(19,20)21)18-26(22,23)16-10-6-14(7-11-16)13-4-8-15(24-3)9-5-13/h4-12,17-18H,1-3H3,(H2,19,20,21)/t17-/m0/s1

AuxInfo 1/1/N:13,14,15,1,2,3,4,5,6,7,8,16,9,10,11,12,17,18,19,22,23,20,21,24,25,26/E:(1,2)(4,5)(6,7)(8,9)(10,11)(19,20,21)(22,23)/F:13,14,15,1,2,3,4,5,6,7,8,16,9,10,11,12,17,18,22,23,19,20,21,24,25,26/E:(1,2)(4,5)(6,7)(8,9)(10,11)(19,20)(22,23)/CRV:26.6/rA:48cCCCCCCCCCCCCCCCCCNOOOOOOPSHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4s9;s5d6;s7d8;;;;s13s14;s16;s17;;;;;;s11s15;s17d19s22s23;s12s18d20d21;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s22;s23;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-1.4975,0;-.8675,-1.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-2.5027,0;-.8675,-2.5027,0;;0,-1,0;0,2.0104,0;0,-3.0104,0;-2.2321,-5.1444,0;-1.866,-3.7783,0;-.866,3.5104,0;-1.366,-4.6444,0;-.866,-5.5104,0;0,-5.0104,0;.5,-5.8764,0;1,-4.0104,0;-1,-4.0104,0;-1.2321,-6.8764,0;.134,-7.2425,0;0,3.0104,0;-.366,-6.3764,0;0,-4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-1.2469,0;-1.3001,-1.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-2.7514,0;-1.3012,-2.7514,0;-1.9821,-5.5774,0;-2.4821,-4.7114,0;-2.6651,-5.3944,0;-2.299,-4.0283,0;-1.433,-3.5283,0;-2.116,-3.3453,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-.933,-4.3944,0;-1.299,-5.7604,0;.433,-5.2604,0;-1.2321,-7.3764,0;.634,-7.2425,0;

Duplicates DB07713;DB07772

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07713.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07713.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07713.sdf

Formula	C₁₇H₂₂NO₆PS
MW	399.4
InChIKey	BZVYQWLRCHLAGK-NPVYFSBINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.14
logP	4.272
PSA	131.12
MR	99.6738
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-261.77165
PM7_Total_Energy_ev	-4697.33759
PM7_Electronic_Energy_ev	-35062.75526
PM7_Dipole_Debye	6.93822
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.157
PM7_LUMO_Energy_ev	-0.703
PM7_COSMO_Area_square_ang	384.43
PM7_COSMO_Volue_cubic_ang	448.29
PM7_Electron_Affinity_ev	0.703
PM7_Ionization_Energy_ev	9.157
PM7_Energy_Gap_ev	8.454
PM7_Global_Hardness_ev	4.227
PM7_Global_Softness_ev	0.2365744026496333
PM7_Chemical_Potential_ev	-4.93
PM7_Electronigativity_ev	4.93
PM7_Back_Donation_Energy_ev	-1.05675
PM7_Electrophilicity_ev	2.874958599479536
OPENEYE_Name	[(1~{S})-1-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-2-methyl-propyl]phosphonic acid
SMILES	c1cc(ccc1c2ccc(cc2)S(=O)(=O)NC(C(C)C)P(=O)(O)O)OC
Canonical_SMILES	COc1ccc(cc1)c1ccc(cc1)S(=O)(=O)N[C@@H](P(=O)(O)O)C(C)C
InChI	1/C17H22NO6PS/c1-12(2)17(25(19,20)21)18-26(22,23)16-10-6-14(7-11-16)13-4-8-15(24-3)9-5-13/h4-12,17-18H,1-3H3,(H2,19,20,21)/f/h19-20H
InChI_3D	1S/C17H22NO6PS/c1-12(2)17(25(19,20)21)18-26(22,23)16-10-6-14(7-11-16)13-4-8-15(24-3)9-5-13/h4-12,17-18H,1-3H3,(H2,19,20,21)/t17-/m0/s1
AuxInfo	1/1/N:13,14,15,1,2,3,4,5,6,7,8,16,9,10,11,12,17,18,19,22,23,20,21,24,25,26/E:(1,2)(4,5)(6,7)(8,9)(10,11)(19,20,21)(22,23)/F:13,14,15,1,2,3,4,5,6,7,8,16,9,10,11,12,17,18,22,23,19,20,21,24,25,26/E:(1,2)(4,5)(6,7)(8,9)(10,11)(19,20)(22,23)/CRV:26.6/rA:48cCCCCCCCCCCCCCCCCCNOOOOOOPSHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4s9;s5d6;s7d8;;;;s13s14;s16;s17;;;;;;s11s15;s17d19s22s23;s12s18d20d21;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s22;s23;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-1.4975,0;-.8675,-1.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-2.5027,0;-.8675,-2.5027,0;;0,-1,0;0,2.0104,0;0,-3.0104,0;-2.2321,-5.1444,0;-1.866,-3.7783,0;-.866,3.5104,0;-1.366,-4.6444,0;-.866,-5.5104,0;0,-5.0104,0;.5,-5.8764,0;1,-4.0104,0;-1,-4.0104,0;-1.2321,-6.8764,0;.134,-7.2425,0;0,3.0104,0;-.366,-6.3764,0;0,-4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-1.2469,0;-1.3001,-1.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-2.7514,0;-1.3012,-2.7514,0;-1.9821,-5.5774,0;-2.4821,-4.7114,0;-2.6651,-5.3944,0;-2.299,-4.0283,0;-1.433,-3.5283,0;-2.116,-3.3453,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-.933,-4.3944,0;-1.299,-5.7604,0;.433,-5.2604,0;-1.2321,-7.3764,0;.634,-7.2425,0;
Duplicates	DB07713;DB07772
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07713.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07713.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07713.sdf