CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16147_p7 (12868)

Formula C₃₀H₃₅FN₃O₅S₂

MW 600.74

InChIKey UUIBKACUTXYSAK-QXOJOXRQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 76

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 79

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.16

logP 5.0232

PSA 154.1

MR 162.834

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.81511

PM7_Total_Energy_ev -7005.88685

PM7_Electronic_Energy_ev -72884.34812

PM7_Dipole_Debye 5.47999

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.491

PM7_LUMO_Energy_ev -3.35

PM7_COSMO_Area_square_ang 540.24

PM7_COSMO_Volue_cubic_ang 691.7

PM7_Electron_Affinity_ev 3.35

PM7_Ionization_Energy_ev 11.491

PM7_Energy_Gap_ev 8.141

PM7_Global_Hardness_ev 4.0705

PM7_Global_Softness_ev 0.24567006510256725

PM7_Chemical_Potential_ev -7.4205

PM7_Electronigativity_ev 7.4205

PM7_Back_Donation_Energy_ev -1.017625

PM7_Electrophilicity_ev 6.76376615280678

OPENEYE_Name [(1~{S})-1-[(3~{S})-3-(4-fluorophenyl)-3-[[(2~{S},3~{R})-3-(4-phenylphenyl)sulfonylthiazolidine-2-carbonyl]amino]propoxy]carbonyl-2-methyl-propyl]ammonium

SMILES c1ccc(cc1)c2ccc(cc2)S(=O)(=O)N3CCSC3C(=O)NC(c4ccc(cc4)F)CCOC(=O)C(C(C)C)[NH3+]

Canonical_SMILES CC([C@@H](C(=O)OCC[C@@H](c1ccc(cc1)F)NC(=O)[C@@H]1SCCN1S(=O)(=O)c1ccc(cc1)c1ccccc1)[NH3+])C

InChI 1/C30H34FN3O5S2/c1-20(2)27(32)30(36)39-18-16-26(23-8-12-24(31)13-9-23)33-28(35)29-34(17-19-40-29)41(37,38)25-14-10-22(11-15-25)21-6-4-3-5-7-21/h3-15,20,26-27,29H,16-19,32H2,1-2H3,(H,33,35)/p+1/fC30H35FN3O5S2/h32-33H/q+1

InChI_3D 1S/C30H34FN3O5S2/c1-20(2)27(32)30(36)39-18-16-26(23-8-12-24(31)13-9-23)33-28(35)29-34(17-19-40-29)41(37,38)25-14-10-22(11-15-25)21-6-4-3-5-7-21/h3-15,20,26-27,29H,16-19,32H2,1-2H3,(H,33,35)/p+1/t26-,27-,29-/m0/s1

AuxInfo 1/1/N:24,25,1,2,3,4,5,8,9,6,7,10,11,12,13,26,21,27,22,30,14,15,16,17,18,28,29,19,23,20,39,32,33,31,34,35,36,37,38,40,41/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(37,38)/F:m/E:m/CRV:41.6/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOOFSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d8;s9;d6;s7;d4s5;s6d7s14;s8d9;s10d11;s12d13;;;;s21;s19;;;;s26;s16s26;s20;s24s25s29;s21s23;s29;s19s28;d19;d20;;;s20s27;s17;s22s23;s18s31d36d37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s29;s30;s32;s32;s33;s32;/rC:5.1216,-5.6847,0;4.1273,-5.7909,0;5.5321,-4.7727,0;3.5373,-4.977,0;4.9422,-3.9588,0;2.3606,-3.3535,0;3.7654,-2.3353,0;3.6897,5.0617,0;5.1914,4.1927,0;4.1932,5.9317,0;5.6949,5.0627,0;1.7707,-2.5396,0;3.1755,-1.5214,0;3.9418,-4.0569,0;3.3549,-3.2472,0;4.1914,4.1966,0;5.1983,5.9366,0;2.1751,-1.6194,0;1.814,1.8174,0;5.9104,.1793,0;;-.3065,.9519,0;1.3131,.9519,0;7.1406,-1.6879,0;5.7742,-2.0526,0;4.1804,2.1811,0;5.0459,1.6802,0;3.3148,2.6819,0;6.7759,-.3216,0;6.2751,-1.1871,0;1.0014,0,0;7.2768,.544,0;2.814,1.8164,0;1.3148,2.684,0;5.0439,-.3198,0;.7786,-1.3965,0;2.3979,-.2228,0;5.9114,1.1793,0;5.6992,6.8022,0;.5007,1.5426,0;1.5883,-.8097,0;5.4151,-6.0895,0;3.924,-6.2478,0;6.0295,-4.7218,0;3.0402,-5.0302,0;5.1474,-3.5029,0;2.1573,-3.8103,0;4.2628,-2.2843,0;3.1897,5.0615,0;5.4403,3.7591,0;3.9424,6.3642,0;6.1949,5.0607,0;1.2735,-2.5927,0;3.3807,-1.0654,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;1.7695,.7478,0;7.391,-1.2552,0;6.8901,-2.1207,0;7.5733,-1.9384,0;6.2069,-2.303,0;5.3414,-1.8022,0;5.5237,-2.4854,0;3.9299,1.7483,0;4.4308,2.6138,0;5.2963,2.113,0;4.7955,1.2474,0;2.8821,2.9324,0;7.2087,-.572,0;5.8423,-.9366,0;6.844,.7944,0;7.7096,.2935,0;3.0635,1.3831,0;7.5272,.9767,0;

Duplicates DB16147_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16147_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16147_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16147_p7.sdf

Formula	C₃₀H₃₅FN₃O₅S₂
MW	600.74
InChIKey	UUIBKACUTXYSAK-QXOJOXRQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	76
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	79
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.16
logP	5.0232
PSA	154.1
MR	162.834
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.81511
PM7_Total_Energy_ev	-7005.88685
PM7_Electronic_Energy_ev	-72884.34812
PM7_Dipole_Debye	5.47999
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.491
PM7_LUMO_Energy_ev	-3.35
PM7_COSMO_Area_square_ang	540.24
PM7_COSMO_Volue_cubic_ang	691.7
PM7_Electron_Affinity_ev	3.35
PM7_Ionization_Energy_ev	11.491
PM7_Energy_Gap_ev	8.141
PM7_Global_Hardness_ev	4.0705
PM7_Global_Softness_ev	0.24567006510256725
PM7_Chemical_Potential_ev	-7.4205
PM7_Electronigativity_ev	7.4205
PM7_Back_Donation_Energy_ev	-1.017625
PM7_Electrophilicity_ev	6.76376615280678
OPENEYE_Name	[(1~{S})-1-[(3~{S})-3-(4-fluorophenyl)-3-[[(2~{S},3~{R})-3-(4-phenylphenyl)sulfonylthiazolidine-2-carbonyl]amino]propoxy]carbonyl-2-methyl-propyl]ammonium
SMILES	c1ccc(cc1)c2ccc(cc2)S(=O)(=O)N3CCSC3C(=O)NC(c4ccc(cc4)F)CCOC(=O)C(C(C)C)[NH3+]
Canonical_SMILES	CC([C@@H](C(=O)OCC[C@@H](c1ccc(cc1)F)NC(=O)[C@@H]1SCCN1S(=O)(=O)c1ccc(cc1)c1ccccc1)[NH3+])C
InChI	1/C30H34FN3O5S2/c1-20(2)27(32)30(36)39-18-16-26(23-8-12-24(31)13-9-23)33-28(35)29-34(17-19-40-29)41(37,38)25-14-10-22(11-15-25)21-6-4-3-5-7-21/h3-15,20,26-27,29H,16-19,32H2,1-2H3,(H,33,35)/p+1/fC30H35FN3O5S2/h32-33H/q+1
InChI_3D	1S/C30H34FN3O5S2/c1-20(2)27(32)30(36)39-18-16-26(23-8-12-24(31)13-9-23)33-28(35)29-34(17-19-40-29)41(37,38)25-14-10-22(11-15-25)21-6-4-3-5-7-21/h3-15,20,26-27,29H,16-19,32H2,1-2H3,(H,33,35)/p+1/t26-,27-,29-/m0/s1
AuxInfo	1/1/N:24,25,1,2,3,4,5,8,9,6,7,10,11,12,13,26,21,27,22,30,14,15,16,17,18,28,29,19,23,20,39,32,33,31,34,35,36,37,38,40,41/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(37,38)/F:m/E:m/CRV:41.6/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOOFSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d8;s9;d6;s7;d4s5;s6d7s14;s8d9;s10d11;s12d13;;;;s21;s19;;;;s26;s16s26;s20;s24s25s29;s21s23;s29;s19s28;d19;d20;;;s20s27;s17;s22s23;s18s31d36d37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s29;s30;s32;s32;s33;s32;/rC:5.1216,-5.6847,0;4.1273,-5.7909,0;5.5321,-4.7727,0;3.5373,-4.977,0;4.9422,-3.9588,0;2.3606,-3.3535,0;3.7654,-2.3353,0;3.6897,5.0617,0;5.1914,4.1927,0;4.1932,5.9317,0;5.6949,5.0627,0;1.7707,-2.5396,0;3.1755,-1.5214,0;3.9418,-4.0569,0;3.3549,-3.2472,0;4.1914,4.1966,0;5.1983,5.9366,0;2.1751,-1.6194,0;1.814,1.8174,0;5.9104,.1793,0;;-.3065,.9519,0;1.3131,.9519,0;7.1406,-1.6879,0;5.7742,-2.0526,0;4.1804,2.1811,0;5.0459,1.6802,0;3.3148,2.6819,0;6.7759,-.3216,0;6.2751,-1.1871,0;1.0014,0,0;7.2768,.544,0;2.814,1.8164,0;1.3148,2.684,0;5.0439,-.3198,0;.7786,-1.3965,0;2.3979,-.2228,0;5.9114,1.1793,0;5.6992,6.8022,0;.5007,1.5426,0;1.5883,-.8097,0;5.4151,-6.0895,0;3.924,-6.2478,0;6.0295,-4.7218,0;3.0402,-5.0302,0;5.1474,-3.5029,0;2.1573,-3.8103,0;4.2628,-2.2843,0;3.1897,5.0615,0;5.4403,3.7591,0;3.9424,6.3642,0;6.1949,5.0607,0;1.2735,-2.5927,0;3.3807,-1.0654,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;1.7695,.7478,0;7.391,-1.2552,0;6.8901,-2.1207,0;7.5733,-1.9384,0;6.2069,-2.303,0;5.3414,-1.8022,0;5.5237,-2.4854,0;3.9299,1.7483,0;4.4308,2.6138,0;5.2963,2.113,0;4.7955,1.2474,0;2.8821,2.9324,0;7.2087,-.572,0;5.8423,-.9366,0;6.844,.7944,0;7.7096,.2935,0;3.0635,1.3831,0;7.5272,.9767,0;
Duplicates	DB16147_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16147_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16147_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16147_p7.sdf