CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190267 (2532455)

Formula C₃₀H₄₆N₄O₇

MW 574.72

InChIKey MESFUGFVZGOZJQ-UFPRBIJHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 41

Number_Rings 2

Number_Bonds 88

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 11

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.16

logP 4.1174

PSA 151.93

MR 158.314

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -327.02871

PM7_Total_Energy_ev -7120.04664

PM7_Electronic_Energy_ev -78267.36245

PM7_Dipole_Debye 7.09192

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.619

PM7_LUMO_Energy_ev -0.079

PM7_COSMO_Area_square_ang 564

PM7_COSMO_Volue_cubic_ang 735.65

PM7_Electron_Affinity_ev 0.079

PM7_Ionization_Energy_ev 9.619

PM7_Energy_Gap_ev 9.54

PM7_Global_Hardness_ev 4.77

PM7_Global_Softness_ev 0.20964360587002095

PM7_Chemical_Potential_ev -4.849

PM7_Electronigativity_ev 4.849

PM7_Back_Donation_Energy_ev -1.1925

PM7_Electrophilicity_ev 2.4646541928721173

OPENEYE_Name benzyl ~{N}-[(1~{S},2~{R})-2-~{tert}-butoxy-1-[[(1~{S})-1-[[(1~{S})-1-formyl-2-[(3~{S})-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-3,3-dimethyl-butyl]carbamoyl]propyl]carbamate

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

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

InChI 1/C30H46N4O7/c1-19(41-30(5,6)7)24(34-28(39)40-18-20-11-9-8-10-12-20)27(38)33-23(16-29(2,3)4)26(37)32-22(17-35)15-21-13-14-31-25(21)36/h8-12,17,19,21-24H,13-16,18H2,1-7H3,(H,31,36)(H,32,37)(H,33,38)(H,34,39)/f/h31-34H

InChI_3D 1S/C30H46N4O7/c1-19(41-30(5,6)7)24(34-28(39)40-18-20-11-9-8-10-12-20)27(38)33-23(16-29(2,3)4)26(37)32-22(17-35)15-21-13-14-31-25(21)36/h8-12,17,19,21-24H,13-16,18H2,1-7H3,(H,31,36)(H,32,37)(H,33,38)(H,34,39)/t19-,21+,22+,23+,24+/m1/s1

AuxInfo 1/1/N:15,16,17,18,19,20,21,1,2,3,4,5,12,13,23,24,8,22,28,6,14,25,26,27,7,9,10,11,29,30,31,32,33,34,36,35,37,38,39,40,41/E:(2,3,4)(5,6,7)(9,10)(11,12)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s12;s7s12;;;;;;;;s6;s14;;s8s23;s9s24;s10;s15s27;s16s17s18s24;s19s20s21;s7s13;s9s25;s10s26;s11s27;d7;d8;d9;d10;d11;s11s22;s28s30;s1;s2;s3;s4;s5;s8;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s31;s32;s33;s34;/rC:-5.0093,-10.7767,0;-5.5987,-9.9689,0;-4.0143,-10.676,0;-5.1891,-9.0509,0;-3.6047,-9.758,0;-4.19,-8.9409,0;-1.308,.9518,0;.2004,-1.8856,0;-2.1963,-3.0061,0;-3.332,-3.9951,0;-3.962,-6.3049,0;;.3118,.9518,0;-1.0015,0,0;-5.5381,-4.3598,0;.152,-6.2442,0;.3744,-4.8476,0;-1.2446,-6.0217,0;-7.3796,-6.9305,0;-7.1572,-5.5339,0;-5.983,-7.153,0;-3.7824,-8.0277,0;-.8978,-.9946,0;-1.0222,-4.6251,0;-.7942,-1.9892,0;-1.6093,-3.8156,0;-4.1415,-4.5822,0;-4.951,-5.1693,0;-.4351,-5.4347,0;-6.5701,-6.3435,0;-.5007,1.5426,0;-1.7888,-2.0929,0;-2.4188,-4.4027,0;-3.5544,-5.3918,0;-2.2592,1.2604,0;.7875,-2.6951,0;-3.1909,-3.1097,0;-3.4356,-3.0005,0;-4.9566,-6.4086,0;-3.3749,-7.1145,0;-5.7606,-5.7564,0;-5.213,-11.2333,0;-6.0959,-10.0214,0;-3.7214,-11.0811,0;-5.4838,-8.647,0;-3.1072,-9.7077,0;.4042,-1.429,0;.4889,-.1047,0;-.0527,-.4972,0;.5623,1.3845,0;.7682,.7476,0;-1.4908,-.1031,0;-5.9429,-4.6533,0;-5.1333,-4.0662,0;-5.8317,-3.955,0;.5567,-5.9507,0;-.2528,-6.5377,0;.4455,-6.649,0;.668,-5.2524,0;.0809,-4.4428,0;.7792,-4.554,0;-.9511,-6.4265,0;-1.5382,-5.617,0;-1.6494,-6.3153,0;-7.0861,-7.3353,0;-7.6732,-6.5258,0;-7.7844,-7.2241,0;-7.5619,-5.8275,0;-6.7524,-5.2404,0;-7.4507,-5.1292,0;-5.5783,-6.8594,0;-6.3878,-7.4465,0;-5.6895,-7.5578,0;-4.239,-7.8239,0;-3.3258,-8.2314,0;-.4005,-.9428,0;-1.3951,-1.0464,0;-1.4269,-4.9187,0;-.6174,-4.3316,0;-.7424,-2.4865,0;-1.2045,-3.5221,0;-4.435,-4.1775,0;-4.6575,-5.5741,0;-.5015,2.0426,0;-2.0823,-1.6881,0;-2.367,-4.9,0;-3.0571,-5.3399,0;

Duplicates CHEMBL5190267

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190267.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190267.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190267.sdf

Formula	C₃₀H₄₆N₄O₇
MW	574.72
InChIKey	MESFUGFVZGOZJQ-UFPRBIJHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	41
Number_Rings	2
Number_Bonds	88
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	11
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.16
logP	4.1174
PSA	151.93
MR	158.314
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-327.02871
PM7_Total_Energy_ev	-7120.04664
PM7_Electronic_Energy_ev	-78267.36245
PM7_Dipole_Debye	7.09192
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.619
PM7_LUMO_Energy_ev	-0.079
PM7_COSMO_Area_square_ang	564
PM7_COSMO_Volue_cubic_ang	735.65
PM7_Electron_Affinity_ev	0.079
PM7_Ionization_Energy_ev	9.619
PM7_Energy_Gap_ev	9.54
PM7_Global_Hardness_ev	4.77
PM7_Global_Softness_ev	0.20964360587002095
PM7_Chemical_Potential_ev	-4.849
PM7_Electronigativity_ev	4.849
PM7_Back_Donation_Energy_ev	-1.1925
PM7_Electrophilicity_ev	2.4646541928721173
OPENEYE_Name	benzyl ~{N}-[(1~{S},2~{R})-2-~{tert}-butoxy-1-[[(1~{S})-1-[[(1~{S})-1-formyl-2-[(3~{S})-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-3,3-dimethyl-butyl]carbamoyl]propyl]carbamate
SMILES	c1ccc(cc1)COC(=O)NC(C(=O)NC(C(=O)NC(C=O)CC2C(=O)NCC2)CC(C)(C)C)C(C)OC(C)(C)C
Canonical_SMILES	O=C[C@@H](NC(=O)[C@H](CC(C)(C)C)NC(=O)[C@H]([C@H](OC(C)(C)C)C)NC(=O)OCc1ccccc1)C[C@@H]1CCNC1=O
InChI	1/C30H46N4O7/c1-19(41-30(5,6)7)24(34-28(39)40-18-20-11-9-8-10-12-20)27(38)33-23(16-29(2,3)4)26(37)32-22(17-35)15-21-13-14-31-25(21)36/h8-12,17,19,21-24H,13-16,18H2,1-7H3,(H,31,36)(H,32,37)(H,33,38)(H,34,39)/f/h31-34H
InChI_3D	1S/C30H46N4O7/c1-19(41-30(5,6)7)24(34-28(39)40-18-20-11-9-8-10-12-20)27(38)33-23(16-29(2,3)4)26(37)32-22(17-35)15-21-13-14-31-25(21)36/h8-12,17,19,21-24H,13-16,18H2,1-7H3,(H,31,36)(H,32,37)(H,33,38)(H,34,39)/t19-,21+,22+,23+,24+/m1/s1
AuxInfo	1/1/N:15,16,17,18,19,20,21,1,2,3,4,5,12,13,23,24,8,22,28,6,14,25,26,27,7,9,10,11,29,30,31,32,33,34,36,35,37,38,39,40,41/E:(2,3,4)(5,6,7)(9,10)(11,12)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s12;s7s12;;;;;;;;s6;s14;;s8s23;s9s24;s10;s15s27;s16s17s18s24;s19s20s21;s7s13;s9s25;s10s26;s11s27;d7;d8;d9;d10;d11;s11s22;s28s30;s1;s2;s3;s4;s5;s8;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s31;s32;s33;s34;/rC:-5.0093,-10.7767,0;-5.5987,-9.9689,0;-4.0143,-10.676,0;-5.1891,-9.0509,0;-3.6047,-9.758,0;-4.19,-8.9409,0;-1.308,.9518,0;.2004,-1.8856,0;-2.1963,-3.0061,0;-3.332,-3.9951,0;-3.962,-6.3049,0;;.3118,.9518,0;-1.0015,0,0;-5.5381,-4.3598,0;.152,-6.2442,0;.3744,-4.8476,0;-1.2446,-6.0217,0;-7.3796,-6.9305,0;-7.1572,-5.5339,0;-5.983,-7.153,0;-3.7824,-8.0277,0;-.8978,-.9946,0;-1.0222,-4.6251,0;-.7942,-1.9892,0;-1.6093,-3.8156,0;-4.1415,-4.5822,0;-4.951,-5.1693,0;-.4351,-5.4347,0;-6.5701,-6.3435,0;-.5007,1.5426,0;-1.7888,-2.0929,0;-2.4188,-4.4027,0;-3.5544,-5.3918,0;-2.2592,1.2604,0;.7875,-2.6951,0;-3.1909,-3.1097,0;-3.4356,-3.0005,0;-4.9566,-6.4086,0;-3.3749,-7.1145,0;-5.7606,-5.7564,0;-5.213,-11.2333,0;-6.0959,-10.0214,0;-3.7214,-11.0811,0;-5.4838,-8.647,0;-3.1072,-9.7077,0;.4042,-1.429,0;.4889,-.1047,0;-.0527,-.4972,0;.5623,1.3845,0;.7682,.7476,0;-1.4908,-.1031,0;-5.9429,-4.6533,0;-5.1333,-4.0662,0;-5.8317,-3.955,0;.5567,-5.9507,0;-.2528,-6.5377,0;.4455,-6.649,0;.668,-5.2524,0;.0809,-4.4428,0;.7792,-4.554,0;-.9511,-6.4265,0;-1.5382,-5.617,0;-1.6494,-6.3153,0;-7.0861,-7.3353,0;-7.6732,-6.5258,0;-7.7844,-7.2241,0;-7.5619,-5.8275,0;-6.7524,-5.2404,0;-7.4507,-5.1292,0;-5.5783,-6.8594,0;-6.3878,-7.4465,0;-5.6895,-7.5578,0;-4.239,-7.8239,0;-3.3258,-8.2314,0;-.4005,-.9428,0;-1.3951,-1.0464,0;-1.4269,-4.9187,0;-.6174,-4.3316,0;-.7424,-2.4865,0;-1.2045,-3.5221,0;-4.435,-4.1775,0;-4.6575,-5.5741,0;-.5015,2.0426,0;-2.0823,-1.6881,0;-2.367,-4.9,0;-3.0571,-5.3399,0;
Duplicates	CHEMBL5190267
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190267.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190267.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190267.sdf