CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12085_p0 (9819)

Formula C₂₆H₃₃FN₄O₃S

MW 500.63

InChIKey UFPFGVNKHCLJJO-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.2

logP 4.5694

PSA 119.64

MR 137.604

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.42709

PM7_Total_Energy_ev -5912.20334

PM7_Electronic_Energy_ev -59144.75253

PM7_Dipole_Debye 5.12978

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.109

PM7_LUMO_Energy_ev -1.344

PM7_COSMO_Area_square_ang 449.25

PM7_COSMO_Volue_cubic_ang 621.7

PM7_Electron_Affinity_ev 1.344

PM7_Ionization_Energy_ev 9.109

PM7_Energy_Gap_ev 7.765

PM7_Global_Hardness_ev 3.8825

PM7_Global_Softness_ev 0.25756600128783

PM7_Chemical_Potential_ev -5.2265

PM7_Electronigativity_ev 5.2265

PM7_Back_Donation_Energy_ev -0.970625

PM7_Electrophilicity_ev 3.5178753702511267

OPENEYE_Name (2~{S})-~{N}-[(1~{S})-1-cyclohexyl-2-[(2~{S})-2-[4-(4-fluorobenzoyl)thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-ethyl]-2-(methylamino)propanamide

SMILES c1cc(ccc1C(=O)c2csc(n2)C3CCCN3C(=O)C(C4CCCCC4)NC(=O)C(C)NC)F

Canonical_SMILES CN[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1c1scc(n1)C(=O)c1ccc(cc1)F)C1CCCCC1)C

InChI 1/C26H33FN4O3S/c1-16(28-2)24(33)30-22(17-7-4-3-5-8-17)26(34)31-14-6-9-21(31)25-29-20(15-35-25)23(32)18-10-12-19(27)13-11-18/h10-13,15-17,21-22,28H,3-9,14H2,1-2H3,(H,30,33)/f/h30H

InChI_3D 1S/C26H33FN4O3S/c1-16(28-2)24(33)30-22(17-7-4-3-5-8-17)26(34)31-14-6-9-21(31)25-29-20(15-35-25)23(32)18-10-12-19(27)13-11-18/h10-13,15-17,21-22,28H,3-9,14H2,1-2H3,(H,30,33)/t16-,21-,22-/m0/s1

AuxInfo 1/1/N:23,24,13,14,15,16,18,19,17,1,2,3,4,20,5,26,22,6,7,8,21,25,10,12,9,11,34,30,27,29,28,31,33,32,35/E:(4,5)(7,8)(10,11)(12,13)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;;s6s8;;;;s13;s13;;s16;s14;s15;s16;s9s17;s18s19;;;s11s22;s12s23;s8d9;s11s20s21;s12s25;s24s26;d10;d11;d12;s7;s5s9;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s26;s29;s30;/rC:-.7746,-2.5289,0;.8114,-1.8253,0;-.3669,-3.4477,0;1.219,-2.7441,0;-.3065,.9519,0;-.1833,-1.7223,0;.6319,-3.56,0;;1.3131,.9519,0;-.5889,-.8082,0;.1475,2.5488,0;-1.8506,3.8678,0;.072,7.027,0;.6853,6.2372,0;-.9195,6.8966,0;3.4712,2.3435,0;3.2606,1.3644,0;.3033,5.3074,0;-1.3015,5.9668,0;2.6051,2.8432,0;2.2646,1.2597,0;-.6921,5.1675,0;-3.1081,4.5147,0;-3.1696,1.8697,0;-.1578,3.501,0;-2.8028,3.5625,0;1.0014,0,0;1.8578,2.1782,0;-1.1101,3.1957,0;-2.4976,2.6102,0;-1.5832,-.7024,0;-.5246,1.8082,0;-1.6388,4.8451,0;1.0375,-4.4741,0;.5007,1.5426,0;-1.2717,-2.4752,0;1.1052,-1.4207,0;-.6625,-3.851,0;1.7164,-2.7956,0;-.7821,1.1062,0;-.0792,7.5036,0;.5146,7.2596,0;1.0214,6.6074,0;1.1081,5.9701,0;-1.4078,7.0039,0;-.8981,7.3961,0;3.9465,2.1883,0;3.6749,2.8001,0;3.2603,.8644,0;3.7578,1.3113,0;.792,5.2015,0;.2849,4.8077,0;-1.6397,5.5985,0;-1.7234,6.2351,0;2.8997,3.2472,0;2.2348,3.1792,0;2.3682,.7705,0;-1.1354,4.9362,0;-3.5843,4.3621,0;-2.632,4.6674,0;-3.2608,4.9909,0;-2.7993,1.5337,0;-3.5399,2.2057,0;-3.5056,1.4995,0;.3183,3.6537,0;-3.279,3.4098,0;-1.2159,2.7071,0;-2.0089,2.5044,0;

Duplicates DB12085_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12085_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12085_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12085_p0.sdf

Formula	C₂₆H₃₃FN₄O₃S
MW	500.63
InChIKey	UFPFGVNKHCLJJO-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.2
logP	4.5694
PSA	119.64
MR	137.604
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.42709
PM7_Total_Energy_ev	-5912.20334
PM7_Electronic_Energy_ev	-59144.75253
PM7_Dipole_Debye	5.12978
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.109
PM7_LUMO_Energy_ev	-1.344
PM7_COSMO_Area_square_ang	449.25
PM7_COSMO_Volue_cubic_ang	621.7
PM7_Electron_Affinity_ev	1.344
PM7_Ionization_Energy_ev	9.109
PM7_Energy_Gap_ev	7.765
PM7_Global_Hardness_ev	3.8825
PM7_Global_Softness_ev	0.25756600128783
PM7_Chemical_Potential_ev	-5.2265
PM7_Electronigativity_ev	5.2265
PM7_Back_Donation_Energy_ev	-0.970625
PM7_Electrophilicity_ev	3.5178753702511267
OPENEYE_Name	(2~{S})-~{N}-[(1~{S})-1-cyclohexyl-2-[(2~{S})-2-[4-(4-fluorobenzoyl)thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-ethyl]-2-(methylamino)propanamide
SMILES	c1cc(ccc1C(=O)c2csc(n2)C3CCCN3C(=O)C(C4CCCCC4)NC(=O)C(C)NC)F
Canonical_SMILES	CN[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1c1scc(n1)C(=O)c1ccc(cc1)F)C1CCCCC1)C
InChI	1/C26H33FN4O3S/c1-16(28-2)24(33)30-22(17-7-4-3-5-8-17)26(34)31-14-6-9-21(31)25-29-20(15-35-25)23(32)18-10-12-19(27)13-11-18/h10-13,15-17,21-22,28H,3-9,14H2,1-2H3,(H,30,33)/f/h30H
InChI_3D	1S/C26H33FN4O3S/c1-16(28-2)24(33)30-22(17-7-4-3-5-8-17)26(34)31-14-6-9-21(31)25-29-20(15-35-25)23(32)18-10-12-19(27)13-11-18/h10-13,15-17,21-22,28H,3-9,14H2,1-2H3,(H,30,33)/t16-,21-,22-/m0/s1
AuxInfo	1/1/N:23,24,13,14,15,16,18,19,17,1,2,3,4,20,5,26,22,6,7,8,21,25,10,12,9,11,34,30,27,29,28,31,33,32,35/E:(4,5)(7,8)(10,11)(12,13)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;;s6s8;;;;s13;s13;;s16;s14;s15;s16;s9s17;s18s19;;;s11s22;s12s23;s8d9;s11s20s21;s12s25;s24s26;d10;d11;d12;s7;s5s9;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s26;s29;s30;/rC:-.7746,-2.5289,0;.8114,-1.8253,0;-.3669,-3.4477,0;1.219,-2.7441,0;-.3065,.9519,0;-.1833,-1.7223,0;.6319,-3.56,0;;1.3131,.9519,0;-.5889,-.8082,0;.1475,2.5488,0;-1.8506,3.8678,0;.072,7.027,0;.6853,6.2372,0;-.9195,6.8966,0;3.4712,2.3435,0;3.2606,1.3644,0;.3033,5.3074,0;-1.3015,5.9668,0;2.6051,2.8432,0;2.2646,1.2597,0;-.6921,5.1675,0;-3.1081,4.5147,0;-3.1696,1.8697,0;-.1578,3.501,0;-2.8028,3.5625,0;1.0014,0,0;1.8578,2.1782,0;-1.1101,3.1957,0;-2.4976,2.6102,0;-1.5832,-.7024,0;-.5246,1.8082,0;-1.6388,4.8451,0;1.0375,-4.4741,0;.5007,1.5426,0;-1.2717,-2.4752,0;1.1052,-1.4207,0;-.6625,-3.851,0;1.7164,-2.7956,0;-.7821,1.1062,0;-.0792,7.5036,0;.5146,7.2596,0;1.0214,6.6074,0;1.1081,5.9701,0;-1.4078,7.0039,0;-.8981,7.3961,0;3.9465,2.1883,0;3.6749,2.8001,0;3.2603,.8644,0;3.7578,1.3113,0;.792,5.2015,0;.2849,4.8077,0;-1.6397,5.5985,0;-1.7234,6.2351,0;2.8997,3.2472,0;2.2348,3.1792,0;2.3682,.7705,0;-1.1354,4.9362,0;-3.5843,4.3621,0;-2.632,4.6674,0;-3.2608,4.9909,0;-2.7993,1.5337,0;-3.5399,2.2057,0;-3.5056,1.4995,0;.3183,3.6537,0;-3.279,3.4098,0;-1.2159,2.7071,0;-2.0089,2.5044,0;
Duplicates	DB12085_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12085_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12085_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12085_p0.sdf