CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05102 (5339)

Formula C₃₁H₃₉FN₄O₇

MW 598.67

InChIKey CAYJBRBGZBCZKO-WWXRYIHZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 43

Number_Rings 3

Number_Bonds 84

Rotat_Bonds 18

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 11

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.71

logP 3.9355

PSA 156.7

MR 159.059

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -283.64194

PM7_Total_Energy_ev -7611.43436

PM7_Electronic_Energy_ev -82068.87561

PM7_Dipole_Debye 4.6788

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.649

PM7_LUMO_Energy_ev -0.758

PM7_COSMO_Area_square_ang 539.56

PM7_COSMO_Volue_cubic_ang 750.79

PM7_Electron_Affinity_ev 0.758

PM7_Ionization_Energy_ev 9.649

PM7_Energy_Gap_ev 8.891

PM7_Global_Hardness_ev 4.4455

PM7_Global_Softness_ev 0.22494657518839276

PM7_Chemical_Potential_ev -5.2035

PM7_Electronigativity_ev 5.2035

PM7_Back_Donation_Energy_ev -1.111375

PM7_Electrophilicity_ev 3.0453731020132717

OPENEYE_Name ethyl (~{E},4~{S})-4-[[(2~{R},5~{S})-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methylisoxazole-3-carbonyl)amino]-4-oxo-heptanoyl]amino]-5-[(3~{S})-2-oxopyrrolidin-3-yl]pent-2-enoate

SMILES c1cc(ccc1CC(C(=O)NC(C=CC(=O)OCC)CC2C(=O)NCC2)CC(=O)C(C(C)C)NC(=O)c3cc(on3)C)F

Canonical_SMILES CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccc(cc1)F)CC(=O)[C@H](C(C)C)NC(=O)c1noc(c1)C

InChI 1/C31H39FN4O7/c1-5-42-27(38)11-10-24(16-21-12-13-33-29(21)39)34-30(40)22(15-20-6-8-23(32)9-7-20)17-26(37)28(18(2)3)35-31(41)25-14-19(4)43-36-25/h6-11,14,18,21-22,24,28H,5,12-13,15-17H2,1-4H3,(H,33,39)(H,34,40)(H,35,41)/f/h33-35H

InChI_3D 1S/C31H39FN4O7/c1-5-42-27(38)11-10-24(16-21-12-13-33-29(21)39)34-30(40)22(15-20-6-8-23(32)9-7-20)17-26(37)28(18(2)3)35-31(41)25-14-19(4)43-36-25/h6-11,14,18,21-22,24,28H,5,12-13,15-17H2,1-4H3,(H,33,39)(H,34,40)(H,35,41)/b11-10+/t21-,22+,24+,28-/m0/s1

AuxInfo 1/1/N:21,22,23,20,27,1,2,3,4,12,11,17,18,5,24,26,25,31,9,6,19,30,7,28,8,15,14,29,10,16,13,43,33,35,34,32,39,38,36,40,37,42,41/E:(2,3)(6,7)(8,9)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;s5;d5;;;w11;s8;s11;;;;s17;s10s17;s9;;;;s6;s15;s19;s21;s12s26;s15;s16s24s25;s22s23s29;d8;s10s18;s13s29;s16s28;d10;d13;d14;d15;d16;s9s32;s14s27;s7;s1;s2;s3;s4;s5;s11;s12;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s33;s34;s35;/rC:.5594,-7.6824,0;2.2851,-7.5031,0;.6633,-8.6822,0;2.389,-8.5029,0;;1.3709,-7.0979,0;1.5786,-9.0975,0;1.0015,0,0;-.3065,.9518,0;-1.5921,-.7757,0;-2.1183,-6.087,0;-1.3086,-5.5002,0;1.5883,-.8097,0;-2.015,-7.0816,0;.9576,-3.1193,0;.1696,-5.2119,0;-2.6761,-1.9764,0;-3.1772,-1.1092,0;-1.696,-1.7703,0;-1.2577,1.2604,0;-2.618,-9.6577,0;3.1638,-2.7554,0;3.3867,-1.3589,0;1.2675,-6.1033,0;1.0609,-4.114,0;-1.5152,-3.5109,0;-2.7214,-8.6631,0;-1.4119,-4.5055,0;1.7673,-2.5325,0;1.1642,-5.1086,0;2.577,-1.9457,0;1.3133,.9518,0;-2.5037,-.3638,0;1.1805,-1.7228,0;-.4172,-4.4022,0;-.7248,-.2779,0;2.583,-.7064,0;-1.1019,-7.4895,0;.0445,-2.7115,0;-.2383,-6.125,0;.5008,1.5426,0;-2.8247,-7.6685,0;1.6819,-10.0922,0;.1032,-7.4778,0;2.6896,-7.2091,0;.2576,-8.9744,0;2.8461,-8.7055,0;-.2944,-.4041,0;-2.5748,-5.8831,0;-.852,-5.7041,0;-3.133,-2.1796,0;-2.5222,-2.4522,0;-3.5114,-.7373,0;-3.5818,-1.403,0;-1.196,-1.7704,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;-2.1207,-9.6061,0;-3.1154,-9.7094,0;-2.5664,-10.1551,0;3.5687,-2.462,0;2.7589,-3.0488,0;3.4572,-3.1603,0;3.6801,-1.7638,0;3.0933,-.954,0;3.7916,-1.0655,0;1.7649,-6.0516,0;.7702,-6.1549,0;.5636,-4.1656,0;1.5582,-4.0623,0;-2.0125,-3.5626,0;-1.0179,-3.4592,0;-3.2187,-8.7148,0;-2.224,-8.6114,0;-1.9092,-4.5572,0;2.0607,-2.9374,0;1.6615,-5.0569,0;2.2836,-1.5408,0;-2.6059,.1256,0;.6831,-1.7744,0;-.2133,-3.9457,0;

Duplicates DB05102

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05102.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05102.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05102.sdf

Formula	C₃₁H₃₉FN₄O₇
MW	598.67
InChIKey	CAYJBRBGZBCZKO-WWXRYIHZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	43
Number_Rings	3
Number_Bonds	84
Rotat_Bonds	18
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	11
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.71
logP	3.9355
PSA	156.7
MR	159.059
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-283.64194
PM7_Total_Energy_ev	-7611.43436
PM7_Electronic_Energy_ev	-82068.87561
PM7_Dipole_Debye	4.6788
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.649
PM7_LUMO_Energy_ev	-0.758
PM7_COSMO_Area_square_ang	539.56
PM7_COSMO_Volue_cubic_ang	750.79
PM7_Electron_Affinity_ev	0.758
PM7_Ionization_Energy_ev	9.649
PM7_Energy_Gap_ev	8.891
PM7_Global_Hardness_ev	4.4455
PM7_Global_Softness_ev	0.22494657518839276
PM7_Chemical_Potential_ev	-5.2035
PM7_Electronigativity_ev	5.2035
PM7_Back_Donation_Energy_ev	-1.111375
PM7_Electrophilicity_ev	3.0453731020132717
OPENEYE_Name	ethyl (~{E},4~{S})-4-[[(2~{R},5~{S})-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methylisoxazole-3-carbonyl)amino]-4-oxo-heptanoyl]amino]-5-[(3~{S})-2-oxopyrrolidin-3-yl]pent-2-enoate
SMILES	c1cc(ccc1CC(C(=O)NC(C=CC(=O)OCC)CC2C(=O)NCC2)CC(=O)C(C(C)C)NC(=O)c3cc(on3)C)F
Canonical_SMILES	CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccc(cc1)F)CC(=O)[C@H](C(C)C)NC(=O)c1noc(c1)C
InChI	1/C31H39FN4O7/c1-5-42-27(38)11-10-24(16-21-12-13-33-29(21)39)34-30(40)22(15-20-6-8-23(32)9-7-20)17-26(37)28(18(2)3)35-31(41)25-14-19(4)43-36-25/h6-11,14,18,21-22,24,28H,5,12-13,15-17H2,1-4H3,(H,33,39)(H,34,40)(H,35,41)/f/h33-35H
InChI_3D	1S/C31H39FN4O7/c1-5-42-27(38)11-10-24(16-21-12-13-33-29(21)39)34-30(40)22(15-20-6-8-23(32)9-7-20)17-26(37)28(18(2)3)35-31(41)25-14-19(4)43-36-25/h6-11,14,18,21-22,24,28H,5,12-13,15-17H2,1-4H3,(H,33,39)(H,34,40)(H,35,41)/b11-10+/t21-,22+,24+,28-/m0/s1
AuxInfo	1/1/N:21,22,23,20,27,1,2,3,4,12,11,17,18,5,24,26,25,31,9,6,19,30,7,28,8,15,14,29,10,16,13,43,33,35,34,32,39,38,36,40,37,42,41/E:(2,3)(6,7)(8,9)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;s5;d5;;;w11;s8;s11;;;;s17;s10s17;s9;;;;s6;s15;s19;s21;s12s26;s15;s16s24s25;s22s23s29;d8;s10s18;s13s29;s16s28;d10;d13;d14;d15;d16;s9s32;s14s27;s7;s1;s2;s3;s4;s5;s11;s12;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s33;s34;s35;/rC:.5594,-7.6824,0;2.2851,-7.5031,0;.6633,-8.6822,0;2.389,-8.5029,0;;1.3709,-7.0979,0;1.5786,-9.0975,0;1.0015,0,0;-.3065,.9518,0;-1.5921,-.7757,0;-2.1183,-6.087,0;-1.3086,-5.5002,0;1.5883,-.8097,0;-2.015,-7.0816,0;.9576,-3.1193,0;.1696,-5.2119,0;-2.6761,-1.9764,0;-3.1772,-1.1092,0;-1.696,-1.7703,0;-1.2577,1.2604,0;-2.618,-9.6577,0;3.1638,-2.7554,0;3.3867,-1.3589,0;1.2675,-6.1033,0;1.0609,-4.114,0;-1.5152,-3.5109,0;-2.7214,-8.6631,0;-1.4119,-4.5055,0;1.7673,-2.5325,0;1.1642,-5.1086,0;2.577,-1.9457,0;1.3133,.9518,0;-2.5037,-.3638,0;1.1805,-1.7228,0;-.4172,-4.4022,0;-.7248,-.2779,0;2.583,-.7064,0;-1.1019,-7.4895,0;.0445,-2.7115,0;-.2383,-6.125,0;.5008,1.5426,0;-2.8247,-7.6685,0;1.6819,-10.0922,0;.1032,-7.4778,0;2.6896,-7.2091,0;.2576,-8.9744,0;2.8461,-8.7055,0;-.2944,-.4041,0;-2.5748,-5.8831,0;-.852,-5.7041,0;-3.133,-2.1796,0;-2.5222,-2.4522,0;-3.5114,-.7373,0;-3.5818,-1.403,0;-1.196,-1.7704,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;-2.1207,-9.6061,0;-3.1154,-9.7094,0;-2.5664,-10.1551,0;3.5687,-2.462,0;2.7589,-3.0488,0;3.4572,-3.1603,0;3.6801,-1.7638,0;3.0933,-.954,0;3.7916,-1.0655,0;1.7649,-6.0516,0;.7702,-6.1549,0;.5636,-4.1656,0;1.5582,-4.0623,0;-2.0125,-3.5626,0;-1.0179,-3.4592,0;-3.2187,-8.7148,0;-2.224,-8.6114,0;-1.9092,-4.5572,0;2.0607,-2.9374,0;1.6615,-5.0569,0;2.2836,-1.5408,0;-2.6059,.1256,0;.6831,-1.7744,0;-.2133,-3.9457,0;
Duplicates	DB05102
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05102.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05102.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05102.sdf