CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107830_t0 (8374)

Formula C₃₃H₃₃N₅O₅

MW 579.65

InChIKey XYYOTEUPDWFXRK-YNDYHMGXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 81

Rotat_Bonds 12

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.22

logP 5.9468

PSA 131.41

MR 168.923

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.52022

PM7_Total_Energy_ev -6903.38692

PM7_Electronic_Energy_ev -75008.06337

PM7_Dipole_Debye 7.68533

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.647

PM7_LUMO_Energy_ev -1.177

PM7_COSMO_Area_square_ang 513.34

PM7_COSMO_Volue_cubic_ang 708.38

PM7_Electron_Affinity_ev 1.177

PM7_Ionization_Energy_ev 8.647

PM7_Energy_Gap_ev 7.47

PM7_Global_Hardness_ev 3.735

PM7_Global_Softness_ev 0.2677376171352075

PM7_Chemical_Potential_ev -4.912

PM7_Electronigativity_ev 4.912

PM7_Back_Donation_Energy_ev -0.93375

PM7_Electrophilicity_ev 3.22995234270415

OPENEYE_Name (2~{S})-~{N}2-[(1~{S})-2-[benzyl(methyl)amino]-1-(2-naphthylmethyl)-2-oxo-ethyl]-~{N}1-(3-nitrophenyl)pyrrolidine-1,2-dicarboxamide

SMILES c1ccc(cc1)CN(C(=O)C(Cc2ccc3ccccc3c2)NC(=O)C4CCCN4C(=O)Nc5cccc(c5)[N+](=O)[O-])C

Canonical_SMILES CN(C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)Nc1cccc(c1)[N](=O)O)Cc1ccc2c(c1)cccc2)Cc1ccccc1

InChI 1/C33H33N5O5/c1-36(22-23-9-3-2-4-10-23)32(40)29(20-24-16-17-25-11-5-6-12-26(25)19-24)35-31(39)30-15-8-18-37(30)33(41)34-27-13-7-14-28(21-27)38(42)43/h2-7,9-14,16-17,19,21,29-30H,8,15,18,20,22H2,1H3,(H,34,41)(H,35,39)/f/h34-35H

InChI_3D 1S/C33H34N5O5/c1-36(22-23-9-3-2-4-10-23)32(40)29(20-24-16-17-25-11-5-6-12-26(25)19-24)35-31(39)30-15-8-18-37(30)33(41)34-27-13-7-14-28(21-27)38(42)43/h2-7,9-14,16-17,19,21,29-30H,8,15,18,20,22H2,1H3,(H,34,41)(H,35,39)(H,42,43)/t29-,30-/m0/s1

AuxInfo 1/1/N:30,1,4,5,2,3,6,26,10,11,7,8,13,14,27,12,9,28,15,31,16,32,19,20,17,18,21,22,33,29,23,24,25,35,36,37,34,38,40,41,42,39,43/E:(3,4)(9,10)(42,43)/F:m/E:m/CRV:38.5/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;;s4;d5;d9;d6;s6;;;d7s9;d8s15s17;d10s11;s12d15;s13d16;d14s16;;;;;s26;s26;s23s27;;s20;s19;s24s31;s25s28s29;s21s25;s23s33;s24s30s32;s22;s38;d23;d24;d25;d38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s26;s26;s27;s27;s28;s28;s29;s30;s30;s30;s31;s31;s32;s32;s33;s35;s36;/rC:5.9166,-2.5583,0;7.658,4.4499,0;6.7875,4.9535,0;5.9206,-1.5583,0;5.0515,-3.0599,0;-1.2422,6.2912,0;7.6544,3.4494,0;5.9133,4.4565,0;6.7862,1.9462,0;5.0506,-1.0548,0;4.1815,-2.5564,0;5.9163,1.4432,0;-1.2363,5.2912,0;-.3731,6.7964,0;5.0465,2.9555,0;.4988,5.2965,0;6.7883,2.9463,0;5.9184,3.4509,0;4.1767,-1.5512,0;5.0464,1.9478,0;-.3702,4.7913,0;.5018,6.3016,0;1.8142,1.8173,0;2.4467,.4506,0;.4981,3.2926,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.5791,-1.0485,0;4.1799,1.4487,0;3.3112,-1.0503,0;3.3133,.9497,0;.5008,1.5426,0;-.3687,3.7913,0;2.8142,1.8162,0;2.4457,-.5494,0;1.3663,6.8042,0;1.3633,7.8042,0;1.3151,2.6838,0;1.5812,.9515,0;1.3634,3.7939,0;2.2338,6.3068,0;6.3494,-2.8088,0;8.0916,4.699,0;6.7893,5.4535,0;6.3543,-1.3094,0;5.0517,-3.5599,0;-1.6763,6.5393,0;8.0873,3.1992,0;5.4805,4.7068,0;7.219,1.6959,0;5.0526,-.5548,0;3.749,-2.8072,0;5.916,.9432,0;-1.6685,5.0399,0;-.3761,7.2964,0;4.6143,3.207,0;.9319,5.0465,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;1.3296,-.6152,0;1.8287,-1.4818,0;1.1458,-1.298,0;4.4294,1.0155,0;3.9303,1.882,0;3.5616,-.6176,0;3.0607,-1.4831,0;3.5628,.5164,0;-.8013,3.5406,0;3.0647,2.249,0;

Duplicates CHEMBL107830_t0;CHEMBL107830_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107830_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107830_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107830_t0.sdf

Formula	C₃₃H₃₃N₅O₅
MW	579.65
InChIKey	XYYOTEUPDWFXRK-YNDYHMGXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	81
Rotat_Bonds	12
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.22
logP	5.9468
PSA	131.41
MR	168.923
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.52022
PM7_Total_Energy_ev	-6903.38692
PM7_Electronic_Energy_ev	-75008.06337
PM7_Dipole_Debye	7.68533
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.647
PM7_LUMO_Energy_ev	-1.177
PM7_COSMO_Area_square_ang	513.34
PM7_COSMO_Volue_cubic_ang	708.38
PM7_Electron_Affinity_ev	1.177
PM7_Ionization_Energy_ev	8.647
PM7_Energy_Gap_ev	7.47
PM7_Global_Hardness_ev	3.735
PM7_Global_Softness_ev	0.2677376171352075
PM7_Chemical_Potential_ev	-4.912
PM7_Electronigativity_ev	4.912
PM7_Back_Donation_Energy_ev	-0.93375
PM7_Electrophilicity_ev	3.22995234270415
OPENEYE_Name	(2~{S})-~{N}2-[(1~{S})-2-[benzyl(methyl)amino]-1-(2-naphthylmethyl)-2-oxo-ethyl]-~{N}1-(3-nitrophenyl)pyrrolidine-1,2-dicarboxamide
SMILES	c1ccc(cc1)CN(C(=O)C(Cc2ccc3ccccc3c2)NC(=O)C4CCCN4C(=O)Nc5cccc(c5)[N+](=O)[O-])C
Canonical_SMILES	CN(C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)Nc1cccc(c1)[N](=O)O)Cc1ccc2c(c1)cccc2)Cc1ccccc1
InChI	1/C33H33N5O5/c1-36(22-23-9-3-2-4-10-23)32(40)29(20-24-16-17-25-11-5-6-12-26(25)19-24)35-31(39)30-15-8-18-37(30)33(41)34-27-13-7-14-28(21-27)38(42)43/h2-7,9-14,16-17,19,21,29-30H,8,15,18,20,22H2,1H3,(H,34,41)(H,35,39)/f/h34-35H
InChI_3D	1S/C33H34N5O5/c1-36(22-23-9-3-2-4-10-23)32(40)29(20-24-16-17-25-11-5-6-12-26(25)19-24)35-31(39)30-15-8-18-37(30)33(41)34-27-13-7-14-28(21-27)38(42)43/h2-7,9-14,16-17,19,21,29-30H,8,15,18,20,22H2,1H3,(H,34,41)(H,35,39)(H,42,43)/t29-,30-/m0/s1
AuxInfo	1/1/N:30,1,4,5,2,3,6,26,10,11,7,8,13,14,27,12,9,28,15,31,16,32,19,20,17,18,21,22,33,29,23,24,25,35,36,37,34,38,40,41,42,39,43/E:(3,4)(9,10)(42,43)/F:m/E:m/CRV:38.5/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;;s4;d5;d9;d6;s6;;;d7s9;d8s15s17;d10s11;s12d15;s13d16;d14s16;;;;;s26;s26;s23s27;;s20;s19;s24s31;s25s28s29;s21s25;s23s33;s24s30s32;s22;s38;d23;d24;d25;d38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s26;s26;s27;s27;s28;s28;s29;s30;s30;s30;s31;s31;s32;s32;s33;s35;s36;/rC:5.9166,-2.5583,0;7.658,4.4499,0;6.7875,4.9535,0;5.9206,-1.5583,0;5.0515,-3.0599,0;-1.2422,6.2912,0;7.6544,3.4494,0;5.9133,4.4565,0;6.7862,1.9462,0;5.0506,-1.0548,0;4.1815,-2.5564,0;5.9163,1.4432,0;-1.2363,5.2912,0;-.3731,6.7964,0;5.0465,2.9555,0;.4988,5.2965,0;6.7883,2.9463,0;5.9184,3.4509,0;4.1767,-1.5512,0;5.0464,1.9478,0;-.3702,4.7913,0;.5018,6.3016,0;1.8142,1.8173,0;2.4467,.4506,0;.4981,3.2926,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.5791,-1.0485,0;4.1799,1.4487,0;3.3112,-1.0503,0;3.3133,.9497,0;.5008,1.5426,0;-.3687,3.7913,0;2.8142,1.8162,0;2.4457,-.5494,0;1.3663,6.8042,0;1.3633,7.8042,0;1.3151,2.6838,0;1.5812,.9515,0;1.3634,3.7939,0;2.2338,6.3068,0;6.3494,-2.8088,0;8.0916,4.699,0;6.7893,5.4535,0;6.3543,-1.3094,0;5.0517,-3.5599,0;-1.6763,6.5393,0;8.0873,3.1992,0;5.4805,4.7068,0;7.219,1.6959,0;5.0526,-.5548,0;3.749,-2.8072,0;5.916,.9432,0;-1.6685,5.0399,0;-.3761,7.2964,0;4.6143,3.207,0;.9319,5.0465,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;1.3296,-.6152,0;1.8287,-1.4818,0;1.1458,-1.298,0;4.4294,1.0155,0;3.9303,1.882,0;3.5616,-.6176,0;3.0607,-1.4831,0;3.5628,.5164,0;-.8013,3.5406,0;3.0647,2.249,0;
Duplicates	CHEMBL107830_t0;CHEMBL107830_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107830_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107830_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107830_t0.sdf