CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04613 (4924)

Formula C₃₂H₄₉N₅O₈

MW 631.77

InChIKey JQGYBVLTABWBOF-JYMCIVBJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 94

Number_Heavy_Atoms 45

Number_Rings 2

Number_Bonds 95

Rotat_Bonds 22

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 13

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 2.75

logP 3.7284

PSA 184.94

MR 171.305

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -349.09042

PM7_Total_Energy_ev -7887.46887

PM7_Electronic_Energy_ev -84483.86718

PM7_Dipole_Debye 6.85414

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.521

PM7_LUMO_Energy_ev -0.65

PM7_COSMO_Area_square_ang 655.58

PM7_COSMO_Volue_cubic_ang 809.05

PM7_Electron_Affinity_ev 0.65

PM7_Ionization_Energy_ev 9.521

PM7_Energy_Gap_ev 8.871

PM7_Global_Hardness_ev 4.4355

PM7_Global_Softness_ev 0.2254537256228159

PM7_Chemical_Potential_ev -5.0855

PM7_Electronigativity_ev 5.0855

PM7_Back_Donation_Energy_ev -1.108875

PM7_Electrophilicity_ev 2.9153770995378196

OPENEYE_Name ethyl (~{E},4~{S})-4-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-(furan-3-carbonylamino)-3-methyl-butanoyl]amino]-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-5-[(3~{S})-2-oxopyrrolidin-3-yl]pent-2-enoate

SMILES c1cocc1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C=CC(=O)OCC)CC2C(=O)NCC2)CC(C)C)C(C)C)C(C)C

Canonical_SMILES CCOC(=O)/C=C/[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)c1ccoc1)CC(C)C)C[C@@H]1CCNC1=O

InChI 1/C32H49N5O8/c1-8-45-25(38)10-9-23(16-21-11-13-33-28(21)39)34-30(41)24(15-18(2)3)35-31(42)26(19(4)5)37-32(43)27(20(6)7)36-29(40)22-12-14-44-17-22/h9-10,12,14,17-21,23-24,26-27H,8,11,13,15-16H2,1-7H3,(H,33,39)(H,34,41)(H,35,42)(H,36,40)(H,37,43)/f/h33-37H

InChI_3D 1S/C32H49N5O8/c1-8-45-25(38)10-9-23(16-21-11-13-33-28(21)39)34-30(41)24(15-18(2)3)35-31(42)26(19(4)5)37-32(43)27(20(6)7)36-29(40)22-12-14-44-17-22/h9-10,12,14,17-21,23-24,26-27H,8,11,13,15-16H2,1-7H3,(H,33,39)(H,34,41)(H,35,42)(H,36,40)(H,37,43)/b10-9+/t21-,23+,24-,26-,27-/m0/s1

AuxInfo 1/1/N:16,17,18,21,22,19,20,25,7,6,13,1,14,2,24,23,3,30,32,31,15,4,26,27,9,29,28,5,8,10,12,11,33,35,36,34,37,40,38,39,41,43,42,44,45/E:(2,3)(4,5)(6,7)/F:m/E:m/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;w6;s4;s6;;;;;s13;s5s13;;;;;;;;s15;;s16;s7s23;s10s24;s11;s12;s17s18s24;s19s20s28;s21s22s29;s5s14;s8s28;s10s26;s12s27;s11s29;d5;d8;d9;d10;d11;d12;s2s3;s9s25;s1;s2;s3;s6;s7;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;/rC:-7.1803,-7.3659,0;-6.7731,-8.2792,0;-5.5671,-7.1978,0;-6.4346,-6.6973,0;-1.308,.9518,0;.2227,-3.3914,0;-.6905,-2.9838,0;-6.5383,-5.7027,0;1.0322,-2.8043,0;-2.1963,-3.0061,0;-4.8378,-4.0174,0;-3.332,-3.9951,0;;.3118,.9518,0;-1.0015,0,0;2.5476,-.6355,0;-1.2446,-6.0217,0;.152,-6.2442,0;-6.9307,-3.2301,0;-7.8216,-4.3284,0;-4.5339,-2.1096,0;-3.6429,-1.0113,0;-.8978,-.9946,0;-1.0222,-4.6251,0;1.7381,-1.2226,0;-.7942,-1.9892,0;-1.6093,-3.8156,0;-5.8324,-4.121,0;-3.4356,-3.0005,0;-.4351,-5.4347,0;-6.827,-4.2247,0;-3.5393,-2.0059,0;-.5007,1.5426,0;-5.7287,-5.1157,0;-1.7888,-2.0929,0;-2.4188,-4.4027,0;-4.4302,-3.1042,0;-2.2592,1.2604,0;-7.4515,-5.2952,0;1.9454,-3.2118,0;-3.1909,-3.1097,0;-4.2507,-4.8269,0;-4.1415,-4.5822,0;-5.7776,-8.1801,0;.9285,-1.8097,0;-7.6693,-7.2616,0;-7.0241,-8.7116,0;-5.1101,-6.9948,0;.2745,-3.8887,0;-1.0953,-3.2774,0;.4889,-.1047,0;-.0527,-.4972,0;.5623,1.3845,0;.7682,.7476,0;-1.4908,-.1031,0;2.8411,-1.0403,0;2.2541,-.2308,0;2.9524,-.342,0;-1.5382,-5.617,0;-.9511,-6.4265,0;-1.6494,-6.3153,0;-.2528,-6.5377,0;.5567,-5.9507,0;.4455,-6.649,0;-6.4334,-3.1783,0;-7.428,-3.2819,0;-6.9825,-2.7328,0;-7.8735,-3.8311,0;-7.7698,-4.8257,0;-8.3189,-4.3802,0;-4.4821,-2.6069,0;-4.5857,-1.6123,0;-5.0312,-2.1614,0;-4.1403,-1.0631,0;-3.1456,-.9595,0;-3.6948,-.514,0;-.4005,-.9428,0;-1.3951,-1.0464,0;-.6174,-4.3316,0;-1.4269,-4.9187,0;1.4445,-.8178,0;2.0316,-1.6274,0;-.2969,-1.9374,0;-1.2045,-3.5221,0;-5.8842,-3.6237,0;-2.9383,-2.9487,0;-.0303,-5.1411,0;-6.7752,-4.722,0;-3.042,-1.9541,0;-.5015,2.0426,0;-5.2721,-5.3194,0;-2.0823,-1.6881,0;-2.367,-4.9,0;-4.7238,-2.6994,0;

Duplicates DB04613

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04613.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04613.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04613.sdf

Formula	C₃₂H₄₉N₅O₈
MW	631.77
InChIKey	JQGYBVLTABWBOF-JYMCIVBJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	94
Number_Heavy_Atoms	45
Number_Rings	2
Number_Bonds	95
Rotat_Bonds	22
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	13
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	2.75
logP	3.7284
PSA	184.94
MR	171.305
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-349.09042
PM7_Total_Energy_ev	-7887.46887
PM7_Electronic_Energy_ev	-84483.86718
PM7_Dipole_Debye	6.85414
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.521
PM7_LUMO_Energy_ev	-0.65
PM7_COSMO_Area_square_ang	655.58
PM7_COSMO_Volue_cubic_ang	809.05
PM7_Electron_Affinity_ev	0.65
PM7_Ionization_Energy_ev	9.521
PM7_Energy_Gap_ev	8.871
PM7_Global_Hardness_ev	4.4355
PM7_Global_Softness_ev	0.2254537256228159
PM7_Chemical_Potential_ev	-5.0855
PM7_Electronigativity_ev	5.0855
PM7_Back_Donation_Energy_ev	-1.108875
PM7_Electrophilicity_ev	2.9153770995378196
OPENEYE_Name	ethyl (~{E},4~{S})-4-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-(furan-3-carbonylamino)-3-methyl-butanoyl]amino]-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-5-[(3~{S})-2-oxopyrrolidin-3-yl]pent-2-enoate
SMILES	c1cocc1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C=CC(=O)OCC)CC2C(=O)NCC2)CC(C)C)C(C)C)C(C)C
Canonical_SMILES	CCOC(=O)/C=C/[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)c1ccoc1)CC(C)C)C[C@@H]1CCNC1=O
InChI	1/C32H49N5O8/c1-8-45-25(38)10-9-23(16-21-11-13-33-28(21)39)34-30(41)24(15-18(2)3)35-31(42)26(19(4)5)37-32(43)27(20(6)7)36-29(40)22-12-14-44-17-22/h9-10,12,14,17-21,23-24,26-27H,8,11,13,15-16H2,1-7H3,(H,33,39)(H,34,41)(H,35,42)(H,36,40)(H,37,43)/f/h33-37H
InChI_3D	1S/C32H49N5O8/c1-8-45-25(38)10-9-23(16-21-11-13-33-28(21)39)34-30(41)24(15-18(2)3)35-31(42)26(19(4)5)37-32(43)27(20(6)7)36-29(40)22-12-14-44-17-22/h9-10,12,14,17-21,23-24,26-27H,8,11,13,15-16H2,1-7H3,(H,33,39)(H,34,41)(H,35,42)(H,36,40)(H,37,43)/b10-9+/t21-,23+,24-,26-,27-/m0/s1
AuxInfo	1/1/N:16,17,18,21,22,19,20,25,7,6,13,1,14,2,24,23,3,30,32,31,15,4,26,27,9,29,28,5,8,10,12,11,33,35,36,34,37,40,38,39,41,43,42,44,45/E:(2,3)(4,5)(6,7)/F:m/E:m/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;w6;s4;s6;;;;;s13;s5s13;;;;;;;;s15;;s16;s7s23;s10s24;s11;s12;s17s18s24;s19s20s28;s21s22s29;s5s14;s8s28;s10s26;s12s27;s11s29;d5;d8;d9;d10;d11;d12;s2s3;s9s25;s1;s2;s3;s6;s7;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;/rC:-7.1803,-7.3659,0;-6.7731,-8.2792,0;-5.5671,-7.1978,0;-6.4346,-6.6973,0;-1.308,.9518,0;.2227,-3.3914,0;-.6905,-2.9838,0;-6.5383,-5.7027,0;1.0322,-2.8043,0;-2.1963,-3.0061,0;-4.8378,-4.0174,0;-3.332,-3.9951,0;;.3118,.9518,0;-1.0015,0,0;2.5476,-.6355,0;-1.2446,-6.0217,0;.152,-6.2442,0;-6.9307,-3.2301,0;-7.8216,-4.3284,0;-4.5339,-2.1096,0;-3.6429,-1.0113,0;-.8978,-.9946,0;-1.0222,-4.6251,0;1.7381,-1.2226,0;-.7942,-1.9892,0;-1.6093,-3.8156,0;-5.8324,-4.121,0;-3.4356,-3.0005,0;-.4351,-5.4347,0;-6.827,-4.2247,0;-3.5393,-2.0059,0;-.5007,1.5426,0;-5.7287,-5.1157,0;-1.7888,-2.0929,0;-2.4188,-4.4027,0;-4.4302,-3.1042,0;-2.2592,1.2604,0;-7.4515,-5.2952,0;1.9454,-3.2118,0;-3.1909,-3.1097,0;-4.2507,-4.8269,0;-4.1415,-4.5822,0;-5.7776,-8.1801,0;.9285,-1.8097,0;-7.6693,-7.2616,0;-7.0241,-8.7116,0;-5.1101,-6.9948,0;.2745,-3.8887,0;-1.0953,-3.2774,0;.4889,-.1047,0;-.0527,-.4972,0;.5623,1.3845,0;.7682,.7476,0;-1.4908,-.1031,0;2.8411,-1.0403,0;2.2541,-.2308,0;2.9524,-.342,0;-1.5382,-5.617,0;-.9511,-6.4265,0;-1.6494,-6.3153,0;-.2528,-6.5377,0;.5567,-5.9507,0;.4455,-6.649,0;-6.4334,-3.1783,0;-7.428,-3.2819,0;-6.9825,-2.7328,0;-7.8735,-3.8311,0;-7.7698,-4.8257,0;-8.3189,-4.3802,0;-4.4821,-2.6069,0;-4.5857,-1.6123,0;-5.0312,-2.1614,0;-4.1403,-1.0631,0;-3.1456,-.9595,0;-3.6948,-.514,0;-.4005,-.9428,0;-1.3951,-1.0464,0;-.6174,-4.3316,0;-1.4269,-4.9187,0;1.4445,-.8178,0;2.0316,-1.6274,0;-.2969,-1.9374,0;-1.2045,-3.5221,0;-5.8842,-3.6237,0;-2.9383,-2.9487,0;-.0303,-5.1411,0;-6.7752,-4.722,0;-3.042,-1.9541,0;-.5015,2.0426,0;-5.2721,-5.3194,0;-2.0823,-1.6881,0;-2.367,-4.9,0;-4.7238,-2.6994,0;
Duplicates	DB04613
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04613.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04613.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04613.sdf