CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199529 (2542504)

Formula C₃₉H₄₄N₆O₅

MW 676.81

InChIKey JQZZHZONPCRDMT-MMMPNBJNNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 94

Number_Heavy_Atoms 50

Number_Rings 4

Number_Bonds 97

Rotat_Bonds 21

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 11

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.88

logP 5.89088

PSA 169.29

MR 192.229

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.50668

PM7_Total_Energy_ev -7979.85099

PM7_Electronic_Energy_ev -96901.38542

PM7_Dipole_Debye 10.81723

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.974

PM7_LUMO_Energy_ev -1.107

PM7_COSMO_Area_square_ang 595.65

PM7_COSMO_Volue_cubic_ang 858.65

PM7_Electron_Affinity_ev 1.107

PM7_Ionization_Energy_ev 8.974

PM7_Energy_Gap_ev 7.867

PM7_Global_Hardness_ev 3.9335

PM7_Global_Softness_ev 0.25422651582560063

PM7_Chemical_Potential_ev -5.0405

PM7_Electronigativity_ev 5.0405

PM7_Back_Donation_Energy_ev -0.983375

PM7_Electrophilicity_ev 3.229520814795983

OPENEYE_Name (2~{S})-~{N}'-~{tert}-butyl-2-[3-[(2-cyanoacetyl)amino]propanoylamino]-~{N}-[(1~{S})-1-(2-naphthylmethyl)-2-(1-naphthylmethylamino)-2-oxo-ethyl]pentanediamide

SMILES C(#N)CC(=O)NCCC(=O)NC(C(=O)NC(C(=O)NCc1cccc2c1cccc2)Cc3ccc4ccccc4c3)CCC(=O)NC(C)(C)C

Canonical_SMILES N#CCC(=O)NCCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCc1cccc2c1cccc2)Cc1ccc2c(c1)cccc2)CCC(=O)NC(C)(C)C

InChI 1/C39H44N6O5/c1-39(2,3)45-36(48)18-17-32(43-35(47)20-22-41-34(46)19-21-40)38(50)44-33(24-26-15-16-27-9-4-5-11-29(27)23-26)37(49)42-25-30-13-8-12-28-10-6-7-14-31(28)30/h4-16,23,32-33H,17-20,22,24-25H2,1-3H3,(H,41,46)(H,42,49)(H,43,47)(H,44,50)(H,45,48)/f/h41-45H

InChI_3D 1S/C39H44N6O5/c1-39(2,3)45-36(48)18-17-32(43-35(47)20-22-41-34(46)19-21-40)38(50)44-33(24-26-15-16-27-9-4-5-11-29(27)23-26)37(49)42-25-30-13-8-12-28-10-6-7-14-31(28)30/h4-16,23,32-33H,17-20,22,24-25H2,1-3H3,(H,41,46)(H,42,49)(H,43,47)(H,44,50)(H,45,48)/t32-,33-/m0/s1

AuxInfo 1/1/N:27,28,29,2,4,3,5,6,8,7,9,11,13,10,14,12,35,34,30,33,1,36,15,31,32,20,17,16,18,21,19,38,37,22,23,24,25,26,39,40,42,41,43,44,45,46,47,48,49,50/E:(1,2,3)/F:m/E:m/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;;s3;s2;s4;s5;d6;;s6;d12;;d7s11;d8s12;d9s15s17;d10s16;s14d15;d13s19;;;;;;;;;s1s22;s20;s21;s23;s24;s34;s33;s25s31;s26s35;s27s28s29;t1;s25s32;s22s36;s23s38;s26s37;s24s39;d22;d23;d24;d25;d26;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s41;s42;s43;s44;s45;/rC:10.7658,8.1079,0;;9.5435,-1.4959,0;0,1.0057,0;9.5406,-.4902,0;6.0687,-1.5039,0;8.6771,-1.9963,0;.8679,-.4978,0;.8679,1.5135,0;8.6712,.015,0;6.9412,-2.0025,0;2.6038,-.4989,0;6.0671,-.4982,0;3.4748,.0022,0;2.6012,1.5124,0;7.8064,-1.501,0;1.7371,0,0;1.7358,1.0057,0;7.8048,-.4953,0;3.4735,1.0079,0;6.9379,.0088,0;9.034,7.1075,0;5.5702,6.1065,0;2.8382,5.8379,0;6.0712,2.5086,0;5.2048,3.7404,0;.2403,5.3372,0;1.6064,4.9715,0;.6059,6.7033,0;9.8999,7.6077,0;4.3394,1.5081,0;6.9376,1.0088,0;6.4361,6.6068,0;3.7041,6.3381,0;4.2043,5.4722,0;7.302,7.107,0;5.2053,2.0084,0;4.7046,4.6063,0;1.1062,5.8374,0;11.6317,8.6082,0;6.9373,2.0088,0;8.1679,7.6072,0;5.5705,5.1065,0;4.705,2.8743,0;1.9721,6.3376,0;9.0343,6.1075,0;4.704,6.6063,0;2.8385,4.8379,0;6.0709,3.5086,0;6.2048,3.7407,0;-.4327,-.2506,0;9.9769,-1.7452,0;-.4337,1.2544,0;9.9736,-.2402,0;5.6365,-1.7553,0;8.6787,-2.4963,0;.8677,-.9978,0;.8679,2.0135,0;8.6697,.515,0;6.9427,-2.5025,0;2.6037,-.9989,0;5.6334,-.2494,0;3.9078,-.2479,0;2.5999,2.0124,0;-.0098,5.7701,0;.4904,4.9042,0;-.1927,5.087,0;1.1735,4.7214,0;2.0394,5.2216,0;1.8565,4.5386,0;1.0389,6.9534,0;.173,6.4532,0;.3558,7.1362,0;9.6498,8.0407,0;10.15,7.1748,0;4.5895,1.0752,0;4.0893,1.9411,0;6.4376,1.0087,0;7.4376,1.009,0;6.6862,6.1738,0;6.186,7.0397,0;3.454,6.771,0;4.1371,6.5882,0;3.7714,5.2221,0;4.6373,5.7223,0;7.5521,6.6741,0;7.0519,7.54,0;5.4554,1.5754,0;4.2716,4.3562,0;7.3703,2.259,0;8.1677,8.1072,0;6.0036,4.8567,0;4.205,2.8741,0;1.9719,6.8376,0;

Duplicates CHEMBL5199529

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199529.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199529.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199529.sdf

Formula	C₃₉H₄₄N₆O₅
MW	676.81
InChIKey	JQZZHZONPCRDMT-MMMPNBJNNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	94
Number_Heavy_Atoms	50
Number_Rings	4
Number_Bonds	97
Rotat_Bonds	21
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	11
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.88
logP	5.89088
PSA	169.29
MR	192.229
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.50668
PM7_Total_Energy_ev	-7979.85099
PM7_Electronic_Energy_ev	-96901.38542
PM7_Dipole_Debye	10.81723
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.974
PM7_LUMO_Energy_ev	-1.107
PM7_COSMO_Area_square_ang	595.65
PM7_COSMO_Volue_cubic_ang	858.65
PM7_Electron_Affinity_ev	1.107
PM7_Ionization_Energy_ev	8.974
PM7_Energy_Gap_ev	7.867
PM7_Global_Hardness_ev	3.9335
PM7_Global_Softness_ev	0.25422651582560063
PM7_Chemical_Potential_ev	-5.0405
PM7_Electronigativity_ev	5.0405
PM7_Back_Donation_Energy_ev	-0.983375
PM7_Electrophilicity_ev	3.229520814795983
OPENEYE_Name	(2~{S})-~{N}'-~{tert}-butyl-2-[3-[(2-cyanoacetyl)amino]propanoylamino]-~{N}-[(1~{S})-1-(2-naphthylmethyl)-2-(1-naphthylmethylamino)-2-oxo-ethyl]pentanediamide
SMILES	C(#N)CC(=O)NCCC(=O)NC(C(=O)NC(C(=O)NCc1cccc2c1cccc2)Cc3ccc4ccccc4c3)CCC(=O)NC(C)(C)C
Canonical_SMILES	N#CCC(=O)NCCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCc1cccc2c1cccc2)Cc1ccc2c(c1)cccc2)CCC(=O)NC(C)(C)C
InChI	1/C39H44N6O5/c1-39(2,3)45-36(48)18-17-32(43-35(47)20-22-41-34(46)19-21-40)38(50)44-33(24-26-15-16-27-9-4-5-11-29(27)23-26)37(49)42-25-30-13-8-12-28-10-6-7-14-31(28)30/h4-16,23,32-33H,17-20,22,24-25H2,1-3H3,(H,41,46)(H,42,49)(H,43,47)(H,44,50)(H,45,48)/f/h41-45H
InChI_3D	1S/C39H44N6O5/c1-39(2,3)45-36(48)18-17-32(43-35(47)20-22-41-34(46)19-21-40)38(50)44-33(24-26-15-16-27-9-4-5-11-29(27)23-26)37(49)42-25-30-13-8-12-28-10-6-7-14-31(28)30/h4-16,23,32-33H,17-20,22,24-25H2,1-3H3,(H,41,46)(H,42,49)(H,43,47)(H,44,50)(H,45,48)/t32-,33-/m0/s1
AuxInfo	1/1/N:27,28,29,2,4,3,5,6,8,7,9,11,13,10,14,12,35,34,30,33,1,36,15,31,32,20,17,16,18,21,19,38,37,22,23,24,25,26,39,40,42,41,43,44,45,46,47,48,49,50/E:(1,2,3)/F:m/E:m/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;;s3;s2;s4;s5;d6;;s6;d12;;d7s11;d8s12;d9s15s17;d10s16;s14d15;d13s19;;;;;;;;;s1s22;s20;s21;s23;s24;s34;s33;s25s31;s26s35;s27s28s29;t1;s25s32;s22s36;s23s38;s26s37;s24s39;d22;d23;d24;d25;d26;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s41;s42;s43;s44;s45;/rC:10.7658,8.1079,0;;9.5435,-1.4959,0;0,1.0057,0;9.5406,-.4902,0;6.0687,-1.5039,0;8.6771,-1.9963,0;.8679,-.4978,0;.8679,1.5135,0;8.6712,.015,0;6.9412,-2.0025,0;2.6038,-.4989,0;6.0671,-.4982,0;3.4748,.0022,0;2.6012,1.5124,0;7.8064,-1.501,0;1.7371,0,0;1.7358,1.0057,0;7.8048,-.4953,0;3.4735,1.0079,0;6.9379,.0088,0;9.034,7.1075,0;5.5702,6.1065,0;2.8382,5.8379,0;6.0712,2.5086,0;5.2048,3.7404,0;.2403,5.3372,0;1.6064,4.9715,0;.6059,6.7033,0;9.8999,7.6077,0;4.3394,1.5081,0;6.9376,1.0088,0;6.4361,6.6068,0;3.7041,6.3381,0;4.2043,5.4722,0;7.302,7.107,0;5.2053,2.0084,0;4.7046,4.6063,0;1.1062,5.8374,0;11.6317,8.6082,0;6.9373,2.0088,0;8.1679,7.6072,0;5.5705,5.1065,0;4.705,2.8743,0;1.9721,6.3376,0;9.0343,6.1075,0;4.704,6.6063,0;2.8385,4.8379,0;6.0709,3.5086,0;6.2048,3.7407,0;-.4327,-.2506,0;9.9769,-1.7452,0;-.4337,1.2544,0;9.9736,-.2402,0;5.6365,-1.7553,0;8.6787,-2.4963,0;.8677,-.9978,0;.8679,2.0135,0;8.6697,.515,0;6.9427,-2.5025,0;2.6037,-.9989,0;5.6334,-.2494,0;3.9078,-.2479,0;2.5999,2.0124,0;-.0098,5.7701,0;.4904,4.9042,0;-.1927,5.087,0;1.1735,4.7214,0;2.0394,5.2216,0;1.8565,4.5386,0;1.0389,6.9534,0;.173,6.4532,0;.3558,7.1362,0;9.6498,8.0407,0;10.15,7.1748,0;4.5895,1.0752,0;4.0893,1.9411,0;6.4376,1.0087,0;7.4376,1.009,0;6.6862,6.1738,0;6.186,7.0397,0;3.454,6.771,0;4.1371,6.5882,0;3.7714,5.2221,0;4.6373,5.7223,0;7.5521,6.6741,0;7.0519,7.54,0;5.4554,1.5754,0;4.2716,4.3562,0;7.3703,2.259,0;8.1677,8.1072,0;6.0036,4.8567,0;4.205,2.8741,0;1.9719,6.8376,0;
Duplicates	CHEMBL5199529
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199529.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199529.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199529.sdf