CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105902_s0_p0 (6162)

Formula C₂₈H₃₈N₆O₅

MW 538.65

InChIKey PLAJAOHXCUUQEL-OFXQYWKHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 39

Number_Rings 3

Number_Bonds 79

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 11

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.03

logP 4.2542

PSA 169.21

MR 152.345

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.96886

PM7_Total_Energy_ev -6546.47885

PM7_Electronic_Energy_ev -67471.11107

PM7_Dipole_Debye 5.68696

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.695

PM7_LUMO_Energy_ev -1.131

PM7_COSMO_Area_square_ang 540.58

PM7_COSMO_Volue_cubic_ang 667.49

PM7_Electron_Affinity_ev 1.131

PM7_Ionization_Energy_ev 8.695

PM7_Energy_Gap_ev 7.564

PM7_Global_Hardness_ev 3.782

PM7_Global_Softness_ev 0.26441036488630354

PM7_Chemical_Potential_ev -4.913

PM7_Electronigativity_ev 4.913

PM7_Back_Donation_Energy_ev -0.9455

PM7_Electrophilicity_ev 3.1911117133791644

OPENEYE_Name ~{tert}-butyl ~{N}-[(1~{R})-2-[(2~{R})-2-[[(1~{S})-1-formyl-4-guanidino-butyl]carbamoyl]pyrrolidin-1-yl]-1-(1-naphthyl)-2-oxo-ethyl]carbamate

SMILES c1ccc2c(c1)cccc2C(C(=O)N3CCCC3C(=O)NC(C=O)CCCN=C(N)N)NC(=O)OC(C)(C)C

Canonical_SMILES O=C[C@@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](c1cccc2c1cccc2)NC(=O)OC(C)(C)C)CCCN=C(N)N

InChI 1/C28H38N6O5/c1-28(2,3)39-27(38)33-23(21-13-6-10-18-9-4-5-12-20(18)21)25(37)34-16-8-14-22(34)24(36)32-19(17-35)11-7-15-31-26(29)30/h4-6,9-10,12-13,17,19,22-23H,7-8,11,14-16H2,1-3H3,(H,32,36)(H,33,38)(H4,29,30,31)/f/h32-33H,29-30H2

InChI_3D 1S/C28H38N6O5/c1-28(2,3)39-27(38)33-23(21-13-6-10-18-9-4-5-12-20(18)21)25(37)34-16-8-14-22(34)24(36)32-19(17-35)11-7-15-31-26(29)30/h4-6,9-10,12-13,17,19,22-23H,7-8,11,14-16H2,1-3H3,(H,32,36)(H,33,38)(H4,29,30,31)/t19-,22+,23+/m0/s1

AuxInfo 1/1/N:20,21,22,1,2,3,23,16,4,6,24,5,7,17,25,18,11,8,27,9,10,19,26,12,13,14,15,28,31,32,29,33,34,30,35,36,37,38,39/E:(1,2,3)(29,30)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;;;;;;;s16;s16;s12s17;;;;;s23;s23;s10s13;s11s24;s20s21s22;d14s25;s13s18s19;s14;s14;s12s27;s15s26;d11;d12;d13;d15;s15s28;s1;s2;s3;s4;s5;s6;s7;s11;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s31;s31;s32;s32;s33;s34;/rC:-4.4896,3.1565,0;-3.6165,2.6573,0;-2.763,6.1719,0;-4.491,4.157,0;-2.7449,3.1587,0;-3.6303,5.6645,0;-1.8905,5.6716,0;-3.6274,4.6645,0;-2.755,4.1642,0;-1.8855,4.664,0;3.8124,.0831,0;1.8142,1.8173,0;.4981,3.2926,0;6.7806,3.946,0;1.13,4.6596,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.6287,5.5294,0;2.6302,4.5279,0;2.6272,6.5279,0;5.0464,1.9478,0;4.1799,1.4487,0;5.913,2.4469,0;-.3687,3.7913,0;3.3133,.9497,0;2.6287,5.5279,0;6.7795,2.946,0;.5008,1.5426,0;7.6471,4.4451,0;5.9151,4.4469,0;2.8142,1.8162,0;.13,4.6581,0;4.8124,.082,0;1.3151,2.6838,0;1.3634,3.7939,0;1.6313,3.7943,0;1.6287,5.5264,0;-4.9219,2.9053,0;-3.6159,2.1573,0;-2.7651,6.6719,0;-4.9251,4.4051,0;-2.3109,2.9105,0;-4.0644,5.9127,0;-1.4585,5.9233,0;3.5619,-.3496,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;3.6279,6.0294,0;3.6294,5.0294,0;4.1287,5.5302,0;2.1302,4.5271,0;3.1302,4.5287,0;2.631,4.0279,0;3.1272,6.5287,0;2.1272,6.5271,0;2.6264,7.0279,0;5.296,1.5145,0;4.7969,2.3811,0;4.4294,1.0155,0;3.9303,1.882,0;6.1625,2.0136,0;5.6634,2.8802,0;-.618,3.3579,0;2.88,.7001,0;8.0799,4.1946,0;7.6477,4.9451,0;5.9156,4.9469,0;5.4818,4.1974,0;3.0647,2.249,0;-.1206,5.0907,0;

Duplicates CHEMBL105902_s0_p0;CHEMBL109109_s0_p0;CHEMBL110898_s0_p0;CHEMBL320028_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105902_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105902_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105902_s0_p0.sdf

Formula	C₂₈H₃₈N₆O₅
MW	538.65
InChIKey	PLAJAOHXCUUQEL-OFXQYWKHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	39
Number_Rings	3
Number_Bonds	79
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	11
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.03
logP	4.2542
PSA	169.21
MR	152.345
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.96886
PM7_Total_Energy_ev	-6546.47885
PM7_Electronic_Energy_ev	-67471.11107
PM7_Dipole_Debye	5.68696
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.695
PM7_LUMO_Energy_ev	-1.131
PM7_COSMO_Area_square_ang	540.58
PM7_COSMO_Volue_cubic_ang	667.49
PM7_Electron_Affinity_ev	1.131
PM7_Ionization_Energy_ev	8.695
PM7_Energy_Gap_ev	7.564
PM7_Global_Hardness_ev	3.782
PM7_Global_Softness_ev	0.26441036488630354
PM7_Chemical_Potential_ev	-4.913
PM7_Electronigativity_ev	4.913
PM7_Back_Donation_Energy_ev	-0.9455
PM7_Electrophilicity_ev	3.1911117133791644
OPENEYE_Name	~{tert}-butyl ~{N}-[(1~{R})-2-[(2~{R})-2-[[(1~{S})-1-formyl-4-guanidino-butyl]carbamoyl]pyrrolidin-1-yl]-1-(1-naphthyl)-2-oxo-ethyl]carbamate
SMILES	c1ccc2c(c1)cccc2C(C(=O)N3CCCC3C(=O)NC(C=O)CCCN=C(N)N)NC(=O)OC(C)(C)C
Canonical_SMILES	O=C[C@@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](c1cccc2c1cccc2)NC(=O)OC(C)(C)C)CCCN=C(N)N
InChI	1/C28H38N6O5/c1-28(2,3)39-27(38)33-23(21-13-6-10-18-9-4-5-12-20(18)21)25(37)34-16-8-14-22(34)24(36)32-19(17-35)11-7-15-31-26(29)30/h4-6,9-10,12-13,17,19,22-23H,7-8,11,14-16H2,1-3H3,(H,32,36)(H,33,38)(H4,29,30,31)/f/h32-33H,29-30H2
InChI_3D	1S/C28H38N6O5/c1-28(2,3)39-27(38)33-23(21-13-6-10-18-9-4-5-12-20(18)21)25(37)34-16-8-14-22(34)24(36)32-19(17-35)11-7-15-31-26(29)30/h4-6,9-10,12-13,17,19,22-23H,7-8,11,14-16H2,1-3H3,(H,32,36)(H,33,38)(H4,29,30,31)/t19-,22+,23+/m0/s1
AuxInfo	1/1/N:20,21,22,1,2,3,23,16,4,6,24,5,7,17,25,18,11,8,27,9,10,19,26,12,13,14,15,28,31,32,29,33,34,30,35,36,37,38,39/E:(1,2,3)(29,30)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;;;;;;;s16;s16;s12s17;;;;;s23;s23;s10s13;s11s24;s20s21s22;d14s25;s13s18s19;s14;s14;s12s27;s15s26;d11;d12;d13;d15;s15s28;s1;s2;s3;s4;s5;s6;s7;s11;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s31;s31;s32;s32;s33;s34;/rC:-4.4896,3.1565,0;-3.6165,2.6573,0;-2.763,6.1719,0;-4.491,4.157,0;-2.7449,3.1587,0;-3.6303,5.6645,0;-1.8905,5.6716,0;-3.6274,4.6645,0;-2.755,4.1642,0;-1.8855,4.664,0;3.8124,.0831,0;1.8142,1.8173,0;.4981,3.2926,0;6.7806,3.946,0;1.13,4.6596,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.6287,5.5294,0;2.6302,4.5279,0;2.6272,6.5279,0;5.0464,1.9478,0;4.1799,1.4487,0;5.913,2.4469,0;-.3687,3.7913,0;3.3133,.9497,0;2.6287,5.5279,0;6.7795,2.946,0;.5008,1.5426,0;7.6471,4.4451,0;5.9151,4.4469,0;2.8142,1.8162,0;.13,4.6581,0;4.8124,.082,0;1.3151,2.6838,0;1.3634,3.7939,0;1.6313,3.7943,0;1.6287,5.5264,0;-4.9219,2.9053,0;-3.6159,2.1573,0;-2.7651,6.6719,0;-4.9251,4.4051,0;-2.3109,2.9105,0;-4.0644,5.9127,0;-1.4585,5.9233,0;3.5619,-.3496,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;3.6279,6.0294,0;3.6294,5.0294,0;4.1287,5.5302,0;2.1302,4.5271,0;3.1302,4.5287,0;2.631,4.0279,0;3.1272,6.5287,0;2.1272,6.5271,0;2.6264,7.0279,0;5.296,1.5145,0;4.7969,2.3811,0;4.4294,1.0155,0;3.9303,1.882,0;6.1625,2.0136,0;5.6634,2.8802,0;-.618,3.3579,0;2.88,.7001,0;8.0799,4.1946,0;7.6477,4.9451,0;5.9156,4.9469,0;5.4818,4.1974,0;3.0647,2.249,0;-.1206,5.0907,0;
Duplicates	CHEMBL105902_s0_p0;CHEMBL109109_s0_p0;CHEMBL110898_s0_p0;CHEMBL320028_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105902_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105902_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105902_s0_p0.sdf