CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189578 (2531672)

Formula C₂₇H₃₄N₄O₇

MW 526.59

InChIKey WQSOJMQUQKMKRZ-RDLVCOQVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 38

Number_Rings 3

Number_Bonds 74

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 11

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.52

logP 2.9693

PSA 155.84

MR 140.555

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -243.33902

PM7_Total_Energy_ev -6587.54873

PM7_Electronic_Energy_ev -63150.2663

PM7_Dipole_Debye 3.44368

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.724

PM7_LUMO_Energy_ev -0.17

PM7_COSMO_Area_square_ang 526.75

PM7_COSMO_Volue_cubic_ang 652.73

PM7_Electron_Affinity_ev 0.17

PM7_Ionization_Energy_ev 9.724

PM7_Energy_Gap_ev 9.554

PM7_Global_Hardness_ev 4.777

PM7_Global_Softness_ev 0.20933640360058614

PM7_Chemical_Potential_ev -4.947

PM7_Electronigativity_ev 4.947

PM7_Back_Donation_Energy_ev -1.19425

PM7_Electrophilicity_ev 2.5615249110320284

OPENEYE_Name benzyl ~{N}-[(1~{S})-1-[[(1~{S})-2-[[(1~{S})-1-formyl-2-[(3~{S})-2-oxopyrrolidin-3-yl]ethyl]amino]-1-(2-furylmethyl)-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]carbamate

SMILES c1ccc(cc1)COC(=O)NC(C(=O)NC(C(=O)NC(C=O)CC2C(=O)NCC2)Cc3ccco3)C(C)C

Canonical_SMILES O=C[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)OCc1ccccc1)Cc1ccco1)C[C@@H]1CCNC1=O

InChI 1/C27H34N4O7/c1-17(2)23(31-27(36)38-16-18-7-4-3-5-8-18)26(35)30-22(14-21-9-6-12-37-21)25(34)29-20(15-32)13-19-10-11-28-24(19)33/h3-9,12,15,17,19-20,22-23H,10-11,13-14,16H2,1-2H3,(H,28,33)(H,29,34)(H,30,35)(H,31,36)/f/h28-31H

InChI_3D 1S/C27H34N4O7/c1-17(2)23(31-27(36)38-16-18-7-4-3-5-8-18)26(35)30-22(14-21-9-6-12-37-21)25(34)29-20(15-32)13-19-10-11-28-24(19)33/h3-9,12,15,17,19-20,22-23H,10-11,13-14,16H2,1-2H3,(H,28,33)(H,29,34)(H,30,35)(H,31,36)/t19-,20-,22-,23-/m0/s1

AuxInfo 1/1/N:19,20,1,2,3,4,5,6,7,16,17,8,23,22,12,21,27,9,18,24,10,25,26,11,13,14,15,28,29,30,31,33,32,34,35,36,37,38/E:(1,2)(4,5)(7,8)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;s4;d4;d5s6;d7;;;;;;;s16;s11s16;;;s9;s10;s18;s12s23;s13s22;s14;s19s20s26;s11s17;s13s24;s14s25;s15s26;d11;d12;d13;d14;d15;s8s10;s15s21;s1;s2;s3;s4;s5;s6;s7;s8;s12;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s29;s30;s31;/rC:8.0711,-6.9503,0;7.2632,-7.5397,0;7.9703,-5.9553,0;4.2721,-1.8766,0;6.3453,-7.1301,0;7.0524,-5.5457,0;3.6816,-2.6855,0;3.6841,-1.0678,0;6.2352,-6.131,0;2.729,-2.3761,0;-1.308,.9518,0;-1.7111,-2.8388,0;.3004,-4.1373,0;1.2895,-5.273,0;3.5993,-5.903,0;;.3118,.9518,0;-1.0015,0,0;1.6541,-7.4791,0;3.0507,-7.7016,0;5.322,-5.7234,0;1.9195,-2.9632,0;-.8201,-1.7406,0;-.7164,-2.7352,0;1.1099,-3.5503,0;1.8766,-6.0825,0;2.4636,-6.892,0;-.5007,1.5426,0;-.6128,-3.7298,0;1.697,-4.3598,0;2.6861,-5.4954,0;-2.2592,1.2604,0;-2.2981,-2.0293,0;.4041,-5.1319,0;.2949,-5.3766,0;3.7029,-6.8976,0;2.7309,-1.3715,0;4.4088,-5.3159,0;8.5277,-7.154,0;7.3158,-8.0369,0;8.3755,-5.6624,0;4.7721,-1.8771,0;5.9414,-7.4248,0;7.002,-5.0482,0;3.8356,-3.1612,0;3.8399,-.5927,0;-1.9148,-3.2954,0;.4889,-.1047,0;-.0527,-.4972,0;.5623,1.3845,0;.7682,.7476,0;-1.4908,-.1031,0;1.3606,-7.0744,0;1.9476,-7.8839,0;1.2493,-7.7727,0;2.6459,-7.9951,0;3.4555,-7.408,0;3.3443,-8.1063,0;5.1182,-6.18,0;5.5258,-5.2668,0;1.6259,-2.5584,0;2.213,-3.3679,0;-.3228,-1.6887,0;-1.3174,-1.7924,0;-.2191,-2.6834,0;.8164,-3.1455,0;1.4718,-6.376,0;2.8684,-6.5985,0;-.5015,2.0426,0;-1.0175,-4.0233,0;2.1943,-4.308,0;2.6343,-4.9981,0;

Duplicates CHEMBL5189578

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189578.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189578.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189578.sdf

Formula	C₂₇H₃₄N₄O₇
MW	526.59
InChIKey	WQSOJMQUQKMKRZ-RDLVCOQVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	38
Number_Rings	3
Number_Bonds	74
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	11
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.52
logP	2.9693
PSA	155.84
MR	140.555
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-243.33902
PM7_Total_Energy_ev	-6587.54873
PM7_Electronic_Energy_ev	-63150.2663
PM7_Dipole_Debye	3.44368
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.724
PM7_LUMO_Energy_ev	-0.17
PM7_COSMO_Area_square_ang	526.75
PM7_COSMO_Volue_cubic_ang	652.73
PM7_Electron_Affinity_ev	0.17
PM7_Ionization_Energy_ev	9.724
PM7_Energy_Gap_ev	9.554
PM7_Global_Hardness_ev	4.777
PM7_Global_Softness_ev	0.20933640360058614
PM7_Chemical_Potential_ev	-4.947
PM7_Electronigativity_ev	4.947
PM7_Back_Donation_Energy_ev	-1.19425
PM7_Electrophilicity_ev	2.5615249110320284
OPENEYE_Name	benzyl ~{N}-[(1~{S})-1-[[(1~{S})-2-[[(1~{S})-1-formyl-2-[(3~{S})-2-oxopyrrolidin-3-yl]ethyl]amino]-1-(2-furylmethyl)-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]carbamate
SMILES	c1ccc(cc1)COC(=O)NC(C(=O)NC(C(=O)NC(C=O)CC2C(=O)NCC2)Cc3ccco3)C(C)C
Canonical_SMILES	O=C[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)OCc1ccccc1)Cc1ccco1)C[C@@H]1CCNC1=O
InChI	1/C27H34N4O7/c1-17(2)23(31-27(36)38-16-18-7-4-3-5-8-18)26(35)30-22(14-21-9-6-12-37-21)25(34)29-20(15-32)13-19-10-11-28-24(19)33/h3-9,12,15,17,19-20,22-23H,10-11,13-14,16H2,1-2H3,(H,28,33)(H,29,34)(H,30,35)(H,31,36)/f/h28-31H
InChI_3D	1S/C27H34N4O7/c1-17(2)23(31-27(36)38-16-18-7-4-3-5-8-18)26(35)30-22(14-21-9-6-12-37-21)25(34)29-20(15-32)13-19-10-11-28-24(19)33/h3-9,12,15,17,19-20,22-23H,10-11,13-14,16H2,1-2H3,(H,28,33)(H,29,34)(H,30,35)(H,31,36)/t19-,20-,22-,23-/m0/s1
AuxInfo	1/1/N:19,20,1,2,3,4,5,6,7,16,17,8,23,22,12,21,27,9,18,24,10,25,26,11,13,14,15,28,29,30,31,33,32,34,35,36,37,38/E:(1,2)(4,5)(7,8)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;s4;d4;d5s6;d7;;;;;;;s16;s11s16;;;s9;s10;s18;s12s23;s13s22;s14;s19s20s26;s11s17;s13s24;s14s25;s15s26;d11;d12;d13;d14;d15;s8s10;s15s21;s1;s2;s3;s4;s5;s6;s7;s8;s12;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s29;s30;s31;/rC:8.0711,-6.9503,0;7.2632,-7.5397,0;7.9703,-5.9553,0;4.2721,-1.8766,0;6.3453,-7.1301,0;7.0524,-5.5457,0;3.6816,-2.6855,0;3.6841,-1.0678,0;6.2352,-6.131,0;2.729,-2.3761,0;-1.308,.9518,0;-1.7111,-2.8388,0;.3004,-4.1373,0;1.2895,-5.273,0;3.5993,-5.903,0;;.3118,.9518,0;-1.0015,0,0;1.6541,-7.4791,0;3.0507,-7.7016,0;5.322,-5.7234,0;1.9195,-2.9632,0;-.8201,-1.7406,0;-.7164,-2.7352,0;1.1099,-3.5503,0;1.8766,-6.0825,0;2.4636,-6.892,0;-.5007,1.5426,0;-.6128,-3.7298,0;1.697,-4.3598,0;2.6861,-5.4954,0;-2.2592,1.2604,0;-2.2981,-2.0293,0;.4041,-5.1319,0;.2949,-5.3766,0;3.7029,-6.8976,0;2.7309,-1.3715,0;4.4088,-5.3159,0;8.5277,-7.154,0;7.3158,-8.0369,0;8.3755,-5.6624,0;4.7721,-1.8771,0;5.9414,-7.4248,0;7.002,-5.0482,0;3.8356,-3.1612,0;3.8399,-.5927,0;-1.9148,-3.2954,0;.4889,-.1047,0;-.0527,-.4972,0;.5623,1.3845,0;.7682,.7476,0;-1.4908,-.1031,0;1.3606,-7.0744,0;1.9476,-7.8839,0;1.2493,-7.7727,0;2.6459,-7.9951,0;3.4555,-7.408,0;3.3443,-8.1063,0;5.1182,-6.18,0;5.5258,-5.2668,0;1.6259,-2.5584,0;2.213,-3.3679,0;-.3228,-1.6887,0;-1.3174,-1.7924,0;-.2191,-2.6834,0;.8164,-3.1455,0;1.4718,-6.376,0;2.8684,-6.5985,0;-.5015,2.0426,0;-1.0175,-4.0233,0;2.1943,-4.308,0;2.6343,-4.9981,0;
Duplicates	CHEMBL5189578
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189578.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189578.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189578.sdf