CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193629 (2536140)

Formula C₃₂H₄₇ClN₄O₇

MW 635.2

InChIKey SELXTSKXIOIWNE-XWDKBEFTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 91

Number_Heavy_Atoms 44

Number_Rings 3

Number_Bonds 93

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 4.32

logP 5.305

PSA 151.93

MR 171.084

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -336.16225

PM7_Total_Energy_ev -7646.29413

PM7_Electronic_Energy_ev -86801.5507

PM7_Dipole_Debye 7.54523

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.634

PM7_LUMO_Energy_ev -0.221

PM7_COSMO_Area_square_ang 583.78

PM7_COSMO_Volue_cubic_ang 792.07

PM7_Electron_Affinity_ev 0.221

PM7_Ionization_Energy_ev 9.634

PM7_Energy_Gap_ev 9.413

PM7_Global_Hardness_ev 4.7065

PM7_Global_Softness_ev 0.21247211303516414

PM7_Chemical_Potential_ev -4.9275

PM7_Electronigativity_ev 4.9275

PM7_Back_Donation_Energy_ev -1.176625

PM7_Electrophilicity_ev 2.5794386752363754

OPENEYE_Name (3-chlorophenyl)methyl ~{N}-[(1~{S},2~{R})-2-~{tert}-butoxy-1-[[(1~{S})-1-(cyclohexylmethyl)-2-[[(1~{S})-1-formyl-2-[(3~{S})-2-oxopyrrolidin-3-yl]ethyl]amino]-2-oxo-ethyl]carbamoyl]propyl]carbamate

SMILES c1cc(cc(c1)Cl)COC(=O)NC(C(=O)NC(C(=O)NC(C=O)CC2C(=O)NCC2)CC3CCCCC3)C(C)OC(C)(C)C

Canonical_SMILES O=C[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](OC(C)(C)C)C)NC(=O)OCc1cccc(c1)Cl)CC1CCCCC1)C[C@@H]1CCNC1=O

InChI 1/C32H47ClN4O7/c1-20(44-32(2,3)4)27(37-31(42)43-19-22-11-8-12-24(33)15-22)30(41)36-26(16-21-9-6-5-7-10-21)29(40)35-25(18-38)17-23-13-14-34-28(23)39/h8,11-12,15,18,20-21,23,25-27H,5-7,9-10,13-14,16-17,19H2,1-4H3,(H,34,39)(H,35,40)(H,36,41)(H,37,42)/f/h34-37H

InChI_3D 1S/C32H47ClN4O7/c1-20(44-32(2,3)4)27(37-31(42)43-19-22-11-8-12-24(33)15-22)30(41)36-26(16-21-9-6-5-7-10-21)29(40)35-25(18-38)17-23-13-14-34-28(23)39/h8,11-12,15,18,20-21,23,25-27H,5-7,9-10,13-14,16-17,19H2,1-4H3,(H,34,39)(H,35,40)(H,36,41)(H,37,42)/t20-,23+,25+,26+,27+/m1/s1

AuxInfo 1/1/N:21,22,23,24,12,13,14,1,15,16,2,3,17,18,4,27,26,8,25,31,20,5,19,6,28,29,30,7,9,10,11,32,44,33,34,35,36,38,37,39,40,41,42,43/E:(2,3,4)(6,7)(9,10)/F:m/E:m/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;;;;s12;s12;s13;s14;;s17;s7s17;s15s16;;;;;s5;s19;s20;s8s26;s9s27;s10;s21s30;s22s23s24;s7s18;s9s28;s10s29;s11s30;d7;d8;d9;d10;d11;s11s25;s31s32;s6;s1;s2;s3;s4;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s33;s34;s35;s36;/rC:-4.0076,-10.6662,0;-3.604,-9.7513,0;-5.0072,-10.7719,0;-5.1896,-9.0465,0;-4.19,-8.9409,0;-5.6033,-9.9626,0;-1.308,.9518,0;.2004,-1.8856,0;-2.1963,-3.0061,0;-3.332,-3.9951,0;-3.962,-6.3049,0;-.1407,-8.0469,0;-.9698,-7.4878,0;.7606,-7.6137,0;-.8969,-6.4852,0;.8336,-6.6111,0;;.3118,.9518,0;-1.0015,0,0;.0052,-6.0418,0;-5.5381,-4.3598,0;-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;-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;-6.5978,-10.0677,0;-3.7129,-11.0702,0;-3.1068,-9.6987,0;-5.209,-11.2294,0;-5.4825,-8.6413,0;.4042,-1.429,0;.1516,-8.4525,0;-.4887,-8.4059,0;-1.1736,-7.9443,0;-1.4547,-7.3659,0;1.2581,-7.5633,0;.8961,-8.095,0;-1.3942,-6.537,0;-1.0352,-6.0047,0;1.04,-6.1558,0;1.3181,-6.7344,0;.4889,-.1047,0;-.0527,-.4972,0;.5623,1.3845,0;.7682,.7476,0;-1.4908,-.1031,0;.3543,-5.6838,0;-5.9429,-4.6533,0;-5.1333,-4.0662,0;-5.8317,-3.955,0;-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;-.6174,-4.3316,0;-1.4269,-4.9187,0;-.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 CHEMBL5193629

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193629.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193629.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193629.sdf

Formula	C₃₂H₄₇ClN₄O₇
MW	635.2
InChIKey	SELXTSKXIOIWNE-XWDKBEFTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	91
Number_Heavy_Atoms	44
Number_Rings	3
Number_Bonds	93
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	4.32
logP	5.305
PSA	151.93
MR	171.084
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-336.16225
PM7_Total_Energy_ev	-7646.29413
PM7_Electronic_Energy_ev	-86801.5507
PM7_Dipole_Debye	7.54523
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.634
PM7_LUMO_Energy_ev	-0.221
PM7_COSMO_Area_square_ang	583.78
PM7_COSMO_Volue_cubic_ang	792.07
PM7_Electron_Affinity_ev	0.221
PM7_Ionization_Energy_ev	9.634
PM7_Energy_Gap_ev	9.413
PM7_Global_Hardness_ev	4.7065
PM7_Global_Softness_ev	0.21247211303516414
PM7_Chemical_Potential_ev	-4.9275
PM7_Electronigativity_ev	4.9275
PM7_Back_Donation_Energy_ev	-1.176625
PM7_Electrophilicity_ev	2.5794386752363754
OPENEYE_Name	(3-chlorophenyl)methyl ~{N}-[(1~{S},2~{R})-2-~{tert}-butoxy-1-[[(1~{S})-1-(cyclohexylmethyl)-2-[[(1~{S})-1-formyl-2-[(3~{S})-2-oxopyrrolidin-3-yl]ethyl]amino]-2-oxo-ethyl]carbamoyl]propyl]carbamate
SMILES	c1cc(cc(c1)Cl)COC(=O)NC(C(=O)NC(C(=O)NC(C=O)CC2C(=O)NCC2)CC3CCCCC3)C(C)OC(C)(C)C
Canonical_SMILES	O=C[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](OC(C)(C)C)C)NC(=O)OCc1cccc(c1)Cl)CC1CCCCC1)C[C@@H]1CCNC1=O
InChI	1/C32H47ClN4O7/c1-20(44-32(2,3)4)27(37-31(42)43-19-22-11-8-12-24(33)15-22)30(41)36-26(16-21-9-6-5-7-10-21)29(40)35-25(18-38)17-23-13-14-34-28(23)39/h8,11-12,15,18,20-21,23,25-27H,5-7,9-10,13-14,16-17,19H2,1-4H3,(H,34,39)(H,35,40)(H,36,41)(H,37,42)/f/h34-37H
InChI_3D	1S/C32H47ClN4O7/c1-20(44-32(2,3)4)27(37-31(42)43-19-22-11-8-12-24(33)15-22)30(41)36-26(16-21-9-6-5-7-10-21)29(40)35-25(18-38)17-23-13-14-34-28(23)39/h8,11-12,15,18,20-21,23,25-27H,5-7,9-10,13-14,16-17,19H2,1-4H3,(H,34,39)(H,35,40)(H,36,41)(H,37,42)/t20-,23+,25+,26+,27+/m1/s1
AuxInfo	1/1/N:21,22,23,24,12,13,14,1,15,16,2,3,17,18,4,27,26,8,25,31,20,5,19,6,28,29,30,7,9,10,11,32,44,33,34,35,36,38,37,39,40,41,42,43/E:(2,3,4)(6,7)(9,10)/F:m/E:m/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;;;;s12;s12;s13;s14;;s17;s7s17;s15s16;;;;;s5;s19;s20;s8s26;s9s27;s10;s21s30;s22s23s24;s7s18;s9s28;s10s29;s11s30;d7;d8;d9;d10;d11;s11s25;s31s32;s6;s1;s2;s3;s4;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s33;s34;s35;s36;/rC:-4.0076,-10.6662,0;-3.604,-9.7513,0;-5.0072,-10.7719,0;-5.1896,-9.0465,0;-4.19,-8.9409,0;-5.6033,-9.9626,0;-1.308,.9518,0;.2004,-1.8856,0;-2.1963,-3.0061,0;-3.332,-3.9951,0;-3.962,-6.3049,0;-.1407,-8.0469,0;-.9698,-7.4878,0;.7606,-7.6137,0;-.8969,-6.4852,0;.8336,-6.6111,0;;.3118,.9518,0;-1.0015,0,0;.0052,-6.0418,0;-5.5381,-4.3598,0;-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;-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;-6.5978,-10.0677,0;-3.7129,-11.0702,0;-3.1068,-9.6987,0;-5.209,-11.2294,0;-5.4825,-8.6413,0;.4042,-1.429,0;.1516,-8.4525,0;-.4887,-8.4059,0;-1.1736,-7.9443,0;-1.4547,-7.3659,0;1.2581,-7.5633,0;.8961,-8.095,0;-1.3942,-6.537,0;-1.0352,-6.0047,0;1.04,-6.1558,0;1.3181,-6.7344,0;.4889,-.1047,0;-.0527,-.4972,0;.5623,1.3845,0;.7682,.7476,0;-1.4908,-.1031,0;.3543,-5.6838,0;-5.9429,-4.6533,0;-5.1333,-4.0662,0;-5.8317,-3.955,0;-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;-.6174,-4.3316,0;-1.4269,-4.9187,0;-.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	CHEMBL5193629
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193629.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193629.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193629.sdf