CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02313 (2581)

Formula C₃₁H₄₁FN₄O₇

MW 600.69

InChIKey LMIUALQNZXJHOG-WWXRYIHZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 43

Number_Rings 3

Number_Bonds 86

Rotat_Bonds 19

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 2.55

logP 4.1595

PSA 156.7

MR 159.533

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -311.86178

PM7_Total_Energy_ev -7639.26508

PM7_Electronic_Energy_ev -83941.94057

PM7_Dipole_Debye 3.62228

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.428

PM7_LUMO_Energy_ev -0.914

PM7_COSMO_Area_square_ang 543.7

PM7_COSMO_Volue_cubic_ang 743.09

PM7_Electron_Affinity_ev 0.914

PM7_Ionization_Energy_ev 9.428

PM7_Energy_Gap_ev 8.514

PM7_Global_Hardness_ev 4.257

PM7_Global_Softness_ev 0.2349072116513977

PM7_Chemical_Potential_ev -5.171

PM7_Electronigativity_ev 5.171

PM7_Back_Donation_Energy_ev -1.06425

PM7_Electrophilicity_ev 3.1406202724923653

OPENEYE_Name ethyl (4~{R})-4-[[(2~{S},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]pentanoate

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

Canonical_SMILES CCOC(=O)CC[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/C31H41FN4O7/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/h6-9,14,18,21-22,24,28H,5,10-13,15-17H2,1-4H3,(H,33,39)(H,34,40)(H,35,41)/f/h33-35H

InChI_3D 1S/C31H41FN4O7/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/h6-9,14,18,21-22,24,28H,5,10-13,15-17H2,1-4H3,(H,33,39)(H,34,40)(H,35,41)/t21-,22-,24+,28-/m0/s1

AuxInfo 1/1/N:19,20,21,18,27,1,2,3,4,26,24,15,16,5,22,25,23,30,9,6,17,29,7,31,8,12,14,28,10,13,11,43,33,35,34,32,38,40,36,39,37,42,41/E:(2,3)(6,7)(8,9)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;s5;d5;;s8;;;;;s15;s10s15;s9;;;;s6;s12;s14;s17;s24;s19;s12;s13s22s23;s20s21s28;s25s26;d8;s10s16;s11s28;s13s31;d10;d11;d12;d13;d14;s9s32;s14s27;s7;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s33;s34;s35;/rC:-4.1875,-1.7713,0;-3.4799,-.1871,0;-5.1053,-1.3613,0;-4.3977,.2229,0;;-3.3795,-1.1821,0;-5.2151,-.3622,0;1.0015,0,0;-.3065,.9518,0;-4.6662,-6.2437,0;1.5883,-.8097,0;.9576,-3.1193,0;-1.2764,-3.2167,0;.0603,-5.4566,0;-4.0116,-7.723,0;-5.0077,-7.8271,0;-3.8004,-6.744,0;-1.2577,1.2604,0;2.6961,-5.6855,0;3.1638,-2.7554,0;3.3867,-1.3589,0;-1.7816,-1.8958,0;.0445,-2.7115,0;-.8528,-5.0487,0;-3.0867,-5.1461,0;-1.7658,-4.6409,0;1.7831,-5.2776,0;1.7673,-2.5325,0;-.8686,-2.3036,0;2.577,-1.9457,0;-2.6789,-4.2331,0;1.3133,.9518,0;-5.4139,-6.9083,0;1.1805,-1.7228,0;-2.271,-3.32,0;-4.7674,-5.2488,0;2.583,-.7064,0;1.0609,-4.114,0;-.6896,-4.0264,0;.1636,-6.4512,0;.5008,1.5426,0;.87,-4.8698,0;-6.1281,.0457,0;-4.1351,-2.2685,0;-3.0746,.1057,0;-5.5093,-1.6559,0;-4.4479,.7203,0;-.2944,-.4041,0;-4.0122,-8.223,0;-3.5144,-7.7763,0;-5.4835,-7.9807,0;-4.9043,-8.3163,0;-3.3252,-6.8995,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;2.9,-5.2289,0;2.4922,-6.142,0;3.1526,-5.8894,0;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;-1.5777,-1.4393,0;-1.9855,-2.3523,0;-.1594,-3.168,0;.2484,-2.2549,0;-1.0567,-5.5053,0;-.6489,-4.5922,0;-3.5432,-4.9422,0;-2.6302,-5.35,0;-1.9697,-5.0974,0;-1.5619,-4.1844,0;1.5791,-5.7341,0;1.987,-4.8211,0;2.0607,-2.9374,0;-.6646,-1.8471,0;2.2836,-1.5408,0;-3.1354,-4.0292,0;-5.9025,-6.8022,0;.6831,-1.7744,0;-2.5644,-2.9152,0;

Duplicates DB02313

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02313.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02313.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02313.sdf

Formula	C₃₁H₄₁FN₄O₇
MW	600.69
InChIKey	LMIUALQNZXJHOG-WWXRYIHZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	43
Number_Rings	3
Number_Bonds	86
Rotat_Bonds	19
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	2.55
logP	4.1595
PSA	156.7
MR	159.533
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-311.86178
PM7_Total_Energy_ev	-7639.26508
PM7_Electronic_Energy_ev	-83941.94057
PM7_Dipole_Debye	3.62228
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.428
PM7_LUMO_Energy_ev	-0.914
PM7_COSMO_Area_square_ang	543.7
PM7_COSMO_Volue_cubic_ang	743.09
PM7_Electron_Affinity_ev	0.914
PM7_Ionization_Energy_ev	9.428
PM7_Energy_Gap_ev	8.514
PM7_Global_Hardness_ev	4.257
PM7_Global_Softness_ev	0.2349072116513977
PM7_Chemical_Potential_ev	-5.171
PM7_Electronigativity_ev	5.171
PM7_Back_Donation_Energy_ev	-1.06425
PM7_Electrophilicity_ev	3.1406202724923653
OPENEYE_Name	ethyl (4~{R})-4-[[(2~{S},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]pentanoate
SMILES	c1cc(ccc1CC(C(=O)NC(CC2C(=O)NCC2)CCC(=O)OCC)CC(=O)C(C(C)C)NC(=O)c3cc(on3)C)F
Canonical_SMILES	CCOC(=O)CC[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/C31H41FN4O7/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/h6-9,14,18,21-22,24,28H,5,10-13,15-17H2,1-4H3,(H,33,39)(H,34,40)(H,35,41)/f/h33-35H
InChI_3D	1S/C31H41FN4O7/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/h6-9,14,18,21-22,24,28H,5,10-13,15-17H2,1-4H3,(H,33,39)(H,34,40)(H,35,41)/t21-,22-,24+,28-/m0/s1
AuxInfo	1/1/N:19,20,21,18,27,1,2,3,4,26,24,15,16,5,22,25,23,30,9,6,17,29,7,31,8,12,14,28,10,13,11,43,33,35,34,32,38,40,36,39,37,42,41/E:(2,3)(6,7)(8,9)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;s5;d5;;s8;;;;;s15;s10s15;s9;;;;s6;s12;s14;s17;s24;s19;s12;s13s22s23;s20s21s28;s25s26;d8;s10s16;s11s28;s13s31;d10;d11;d12;d13;d14;s9s32;s14s27;s7;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s33;s34;s35;/rC:-4.1875,-1.7713,0;-3.4799,-.1871,0;-5.1053,-1.3613,0;-4.3977,.2229,0;;-3.3795,-1.1821,0;-5.2151,-.3622,0;1.0015,0,0;-.3065,.9518,0;-4.6662,-6.2437,0;1.5883,-.8097,0;.9576,-3.1193,0;-1.2764,-3.2167,0;.0603,-5.4566,0;-4.0116,-7.723,0;-5.0077,-7.8271,0;-3.8004,-6.744,0;-1.2577,1.2604,0;2.6961,-5.6855,0;3.1638,-2.7554,0;3.3867,-1.3589,0;-1.7816,-1.8958,0;.0445,-2.7115,0;-.8528,-5.0487,0;-3.0867,-5.1461,0;-1.7658,-4.6409,0;1.7831,-5.2776,0;1.7673,-2.5325,0;-.8686,-2.3036,0;2.577,-1.9457,0;-2.6789,-4.2331,0;1.3133,.9518,0;-5.4139,-6.9083,0;1.1805,-1.7228,0;-2.271,-3.32,0;-4.7674,-5.2488,0;2.583,-.7064,0;1.0609,-4.114,0;-.6896,-4.0264,0;.1636,-6.4512,0;.5008,1.5426,0;.87,-4.8698,0;-6.1281,.0457,0;-4.1351,-2.2685,0;-3.0746,.1057,0;-5.5093,-1.6559,0;-4.4479,.7203,0;-.2944,-.4041,0;-4.0122,-8.223,0;-3.5144,-7.7763,0;-5.4835,-7.9807,0;-4.9043,-8.3163,0;-3.3252,-6.8995,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;2.9,-5.2289,0;2.4922,-6.142,0;3.1526,-5.8894,0;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;-1.5777,-1.4393,0;-1.9855,-2.3523,0;-.1594,-3.168,0;.2484,-2.2549,0;-1.0567,-5.5053,0;-.6489,-4.5922,0;-3.5432,-4.9422,0;-2.6302,-5.35,0;-1.9697,-5.0974,0;-1.5619,-4.1844,0;1.5791,-5.7341,0;1.987,-4.8211,0;2.0607,-2.9374,0;-.6646,-1.8471,0;2.2836,-1.5408,0;-3.1354,-4.0292,0;-5.9025,-6.8022,0;.6831,-1.7744,0;-2.5644,-2.9152,0;
Duplicates	DB02313
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02313.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02313.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02313.sdf