CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07136_s0_p7 (6513)

Formula C₂₃H₃₂N₂O₆PS

MW 495.55

InChIKey WFFOOKSVFDUPDH-ZFMTUCFRNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 67

Number_Heavy_Atoms 33

Number_Rings 2

Number_Bonds 68

Rotat_Bonds 15

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.9

logP 3.8731

PSA 166.6

MR 131.452

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -270.0341

PM7_Total_Energy_ev -5755.54551

PM7_Electronic_Energy_ev -53573.44724

PM7_Dipole_Debye 20.57078

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.838

PM7_LUMO_Energy_ev 1.666

PM7_COSMO_Area_square_ang 454.45

PM7_COSMO_Volue_cubic_ang 584.46

PM7_Electron_Affinity_ev -1.666

PM7_Ionization_Energy_ev 4.838

PM7_Energy_Gap_ev 6.504

PM7_Global_Hardness_ev 3.252

PM7_Global_Softness_ev 0.3075030750307503

PM7_Chemical_Potential_ev -1.586

PM7_Electronigativity_ev 1.586

PM7_Back_Donation_Energy_ev -0.813

PM7_Electrophilicity_ev 0.3867460024600246

OPENEYE_Name (2~{S})-2-[3-(azaniumylmethyl)phenyl]-3-[[(1~{R})-2-methyl-1-(3-phenylpropylsulfonylamino)propyl]-oxido-phosphoryl]propanoate

SMILES c1ccc(cc1)CCCS(=O)(=O)NC(C(C)C)P(=O)(CC(c2cccc(c2)C[NH3+])C(=O)[O-])[O-]

Canonical_SMILES [NH3+]Cc1cccc(c1)[C@@H](C(=O)O)C[P@@](=O)([C@H](C(C)C)NS(=O)(=O)CCCc1ccccc1)O

InChI 1/C23H33N2O6PS/c1-17(2)22(25-33(30,31)13-7-11-18-8-4-3-5-9-18)32(28,29)16-21(23(26)27)20-12-6-10-19(14-20)15-24/h3-6,8-10,12,14,17,21-22,25H,7,11,13,15-16,24H2,1-2H3,(H,26,27)(H,28,29)/p-1/fC23H32N2O6PS/h24H/q-1

InChI_3D 1S/C23H33N2O6PS/c1-17(2)22(25-33(30,31)13-7-11-18-8-4-3-5-9-18)32(28,29)16-21(23(26)27)20-12-6-10-19(14-20)15-24/h3-6,8-10,12,14,17,21-22,25H,7,11,13,15-16,24H2,1-2H3,(H,26,27)(H,28,29)/p+1/t21-,22+/m0/s1

AuxInfo 1/1/N:14,15,1,2,3,4,18,5,6,7,16,8,20,9,17,19,22,10,11,12,21,23,13,24,25,26,30,27,31,28,29,32,33/E:(1,2)(4,5)(8,9)(26,27)(28,29)(30,31)/F:m/E:m/CRV:33.6/rA:65cCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOO-O-PSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;;;s10;s11;s16;;s18;s12s13s19;s14s15;s22;s17;s23;d13;;;;s13;;s19s23d27s31;s20s25d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s24;s25;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;3.026,7.7258,0;-.8675,1.5027,0;.8675,1.5027,0;3.8906,8.2283,0;2.1554,8.2284,0;3.0229,9.7309,0;0,2.0104,0;3.8935,9.2283,0;2.1495,9.2335,0;-.2321,10.6085,0;-2.2321,7.1444,0;-1.866,5.7783,0;0,3.0104,0;4.7602,9.727,0;0,4.0104,0;.134,9.2425,0;0,5.0104,0;.634,10.1085,0;-1.366,6.6444,0;-.866,7.5104,0;5.627,10.2258,0;0,7.0104,0;-1.0981,10.1085,0;-1.2321,8.8764,0;1,6.0104,0;-1,6.0104,0;-.2321,11.6085,0;.5,7.8764,0;-.366,8.3764,0;0,6.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.0267,7.2258,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.3236,7.9783,0;1.7232,7.9771,0;3.0244,10.2309,0;-1.9821,7.5774,0;-2.4821,6.7114,0;-2.6651,7.3944,0;-1.433,5.5283,0;-2.299,6.0283,0;-2.116,5.3453,0;.5,3.0104,0;-.5,3.0104,0;4.5109,10.1604,0;5.0096,9.2937,0;.5,4.0104,0;-.5,4.0104,0;-.299,9.4925,0;.567,8.9925,0;.5,5.0104,0;-.5,5.0104,0;.884,10.5415,0;-.933,6.3944,0;-1.299,7.7604,0;5.3776,10.6592,0;5.8763,9.7924,0;.433,7.2604,0;6.0604,10.4752,0;

Duplicates DB07136_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07136_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07136_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07136_s0_p7.sdf

Formula	C₂₃H₃₂N₂O₆PS
MW	495.55
InChIKey	WFFOOKSVFDUPDH-ZFMTUCFRNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	67
Number_Heavy_Atoms	33
Number_Rings	2
Number_Bonds	68
Rotat_Bonds	15
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.9
logP	3.8731
PSA	166.6
MR	131.452
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-270.0341
PM7_Total_Energy_ev	-5755.54551
PM7_Electronic_Energy_ev	-53573.44724
PM7_Dipole_Debye	20.57078
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.838
PM7_LUMO_Energy_ev	1.666
PM7_COSMO_Area_square_ang	454.45
PM7_COSMO_Volue_cubic_ang	584.46
PM7_Electron_Affinity_ev	-1.666
PM7_Ionization_Energy_ev	4.838
PM7_Energy_Gap_ev	6.504
PM7_Global_Hardness_ev	3.252
PM7_Global_Softness_ev	0.3075030750307503
PM7_Chemical_Potential_ev	-1.586
PM7_Electronigativity_ev	1.586
PM7_Back_Donation_Energy_ev	-0.813
PM7_Electrophilicity_ev	0.3867460024600246
OPENEYE_Name	(2~{S})-2-[3-(azaniumylmethyl)phenyl]-3-[[(1~{R})-2-methyl-1-(3-phenylpropylsulfonylamino)propyl]-oxido-phosphoryl]propanoate
SMILES	c1ccc(cc1)CCCS(=O)(=O)NC(C(C)C)P(=O)(CC(c2cccc(c2)C[NH3+])C(=O)[O-])[O-]
Canonical_SMILES	[NH3+]Cc1cccc(c1)[C@@H](C(=O)O)C[P@@](=O)([C@H](C(C)C)NS(=O)(=O)CCCc1ccccc1)O
InChI	1/C23H33N2O6PS/c1-17(2)22(25-33(30,31)13-7-11-18-8-4-3-5-9-18)32(28,29)16-21(23(26)27)20-12-6-10-19(14-20)15-24/h3-6,8-10,12,14,17,21-22,25H,7,11,13,15-16,24H2,1-2H3,(H,26,27)(H,28,29)/p-1/fC23H32N2O6PS/h24H/q-1
InChI_3D	1S/C23H33N2O6PS/c1-17(2)22(25-33(30,31)13-7-11-18-8-4-3-5-9-18)32(28,29)16-21(23(26)27)20-12-6-10-19(14-20)15-24/h3-6,8-10,12,14,17,21-22,25H,7,11,13,15-16,24H2,1-2H3,(H,26,27)(H,28,29)/p+1/t21-,22+/m0/s1
AuxInfo	1/1/N:14,15,1,2,3,4,18,5,6,7,16,8,20,9,17,19,22,10,11,12,21,23,13,24,25,26,30,27,31,28,29,32,33/E:(1,2)(4,5)(8,9)(26,27)(28,29)(30,31)/F:m/E:m/CRV:33.6/rA:65cCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOO-O-PSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;;;s10;s11;s16;;s18;s12s13s19;s14s15;s22;s17;s23;d13;;;;s13;;s19s23d27s31;s20s25d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s24;s25;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;3.026,7.7258,0;-.8675,1.5027,0;.8675,1.5027,0;3.8906,8.2283,0;2.1554,8.2284,0;3.0229,9.7309,0;0,2.0104,0;3.8935,9.2283,0;2.1495,9.2335,0;-.2321,10.6085,0;-2.2321,7.1444,0;-1.866,5.7783,0;0,3.0104,0;4.7602,9.727,0;0,4.0104,0;.134,9.2425,0;0,5.0104,0;.634,10.1085,0;-1.366,6.6444,0;-.866,7.5104,0;5.627,10.2258,0;0,7.0104,0;-1.0981,10.1085,0;-1.2321,8.8764,0;1,6.0104,0;-1,6.0104,0;-.2321,11.6085,0;.5,7.8764,0;-.366,8.3764,0;0,6.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.0267,7.2258,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.3236,7.9783,0;1.7232,7.9771,0;3.0244,10.2309,0;-1.9821,7.5774,0;-2.4821,6.7114,0;-2.6651,7.3944,0;-1.433,5.5283,0;-2.299,6.0283,0;-2.116,5.3453,0;.5,3.0104,0;-.5,3.0104,0;4.5109,10.1604,0;5.0096,9.2937,0;.5,4.0104,0;-.5,4.0104,0;-.299,9.4925,0;.567,8.9925,0;.5,5.0104,0;-.5,5.0104,0;.884,10.5415,0;-.933,6.3944,0;-1.299,7.7604,0;5.3776,10.6592,0;5.8763,9.7924,0;.433,7.2604,0;6.0604,10.4752,0;
Duplicates	DB07136_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07136_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07136_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07136_s0_p7.sdf