CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110780_s0_p0 (11663)

Formula C₂₈H₃₈N₆O₅

MW 538.65

InChIKey YSHIHBNJUPKMRT-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 -168.19727

PM7_Total_Energy_ev -6546.57679

PM7_Electronic_Energy_ev -68417.96009

PM7_Dipole_Debye 7.43453

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.666

PM7_LUMO_Energy_ev -1.168

PM7_COSMO_Area_square_ang 516.2

PM7_COSMO_Volue_cubic_ang 672.74

PM7_Electron_Affinity_ev 1.168

PM7_Ionization_Energy_ev 8.666

PM7_Energy_Gap_ev 7.498

PM7_Global_Hardness_ev 3.749

PM7_Global_Softness_ev 0.2667377967457989

PM7_Chemical_Potential_ev -4.917

PM7_Electronigativity_ev 4.917

PM7_Back_Donation_Energy_ev -0.93725

PM7_Electrophilicity_ev 3.2244450520138703

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

SMILES c1ccc2cc(ccc2c1)C(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](c1ccc2c(c1)cccc2)NC(=O)OC(C)(C)C)CCCN=C(N)N

InChI 1/C28H38N6O5/c1-28(2,3)39-27(38)33-23(20-13-12-18-8-4-5-9-19(18)16-20)25(37)34-15-7-11-22(34)24(36)32-21(17-35)10-6-14-31-26(29)30/h4-5,8-9,12-13,16-17,21-23H,6-7,10-11,14-15H2,1-3H3,(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(20-13-12-18-8-4-5-9-19(18)16-20)25(37)34-15-7-11-22(34)24(36)32-21(17-35)10-6-14-31-26(29)30/h4-5,8-9,12-13,16-17,21-23H,6-7,10-11,14-15H2,1-3H3,(H,32,36)(H,33,38)(H4,29,30,31)/t21-,22+,23-/m1/s1

AuxInfo 1/1/N:20,21,22,1,2,23,16,3,4,24,17,5,6,25,18,7,11,8,9,10,27,19,26,12,13,14,15,28,31,32,29,33,34,30,35,36,37,38,39/E:(1,2,3)(29,30)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;;;;;;;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:5.4838,6.4301,0;4.612,6.9314,0;5.4828,5.4296,0;3.7392,6.4321,0;4.6185,3.9241,0;3.75,3.4188,0;2.8762,4.9289,0;4.618,4.9242,0;3.7468,5.4266,0;2.8787,3.9212,0;4.8392,-1.5741,0;2.9108,.2372,0;.4993,2.5426,0;2.8795,-5.6272,0;-.1368,3.9077,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.6381,4.7699,0;-1.6396,5.7714,0;-1.6366,3.7714,0;3.1098,-2.9915,0;3.5181,-2.0786,0;2.7014,-3.9043,0;1.3645,3.0439,0;3.9264,-1.1658,0;-1.6381,4.7714,0;2.2931,-4.8171,0;.5008,1.5426,0;2.4712,-6.54,0;3.8742,-5.5244,0;3.0136,-.7575,0;.8632,3.9092,0;4.942,-2.5688,0;3.7208,.8236,0;-.3675,3.0413,0;-.6355,3.0409,0;-.6381,4.7729,0;5.9168,6.6803,0;4.6125,7.4314,0;5.9163,5.1805,0;3.3057,6.6813,0;5.052,3.675,0;3.7509,2.9188,0;2.4434,5.1793,0;5.2443,-1.2809,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-2.6373,4.2699,0;-2.6389,5.2699,0;-3.1381,4.7691,0;-2.1396,5.7706,0;-1.1396,5.7721,0;-1.6404,6.2714,0;-1.1366,3.7722,0;-2.1366,3.7706,0;-1.6358,3.2714,0;2.6533,-2.7873,0;3.5662,-3.1956,0;3.9745,-2.2828,0;3.0617,-1.8745,0;2.245,-3.7001,0;3.1578,-4.1085,0;1.6152,2.6113,0;4.1306,-.7094,0;1.9738,-6.5914,0;2.7643,-6.945,0;4.1674,-5.9294,0;4.0783,-5.068,0;2.6085,-1.0507,0;1.1125,4.3426,0;

Duplicates CHEMBL110780_s0_p0;CHEMBL318518_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110780_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110780_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110780_s0_p0.sdf

Formula	C₂₈H₃₈N₆O₅
MW	538.65
InChIKey	YSHIHBNJUPKMRT-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	-168.19727
PM7_Total_Energy_ev	-6546.57679
PM7_Electronic_Energy_ev	-68417.96009
PM7_Dipole_Debye	7.43453
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.666
PM7_LUMO_Energy_ev	-1.168
PM7_COSMO_Area_square_ang	516.2
PM7_COSMO_Volue_cubic_ang	672.74
PM7_Electron_Affinity_ev	1.168
PM7_Ionization_Energy_ev	8.666
PM7_Energy_Gap_ev	7.498
PM7_Global_Hardness_ev	3.749
PM7_Global_Softness_ev	0.2667377967457989
PM7_Chemical_Potential_ev	-4.917
PM7_Electronigativity_ev	4.917
PM7_Back_Donation_Energy_ev	-0.93725
PM7_Electrophilicity_ev	3.2244450520138703
OPENEYE_Name	~{tert}-butyl ~{N}-[(1~{R})-2-[(2~{S})-2-[[(1~{R})-1-formyl-4-guanidino-butyl]carbamoyl]pyrrolidin-1-yl]-1-(2-naphthyl)-2-oxo-ethyl]carbamate
SMILES	c1ccc2cc(ccc2c1)C(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](c1ccc2c(c1)cccc2)NC(=O)OC(C)(C)C)CCCN=C(N)N
InChI	1/C28H38N6O5/c1-28(2,3)39-27(38)33-23(20-13-12-18-8-4-5-9-19(18)16-20)25(37)34-15-7-11-22(34)24(36)32-21(17-35)10-6-14-31-26(29)30/h4-5,8-9,12-13,16-17,21-23H,6-7,10-11,14-15H2,1-3H3,(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(20-13-12-18-8-4-5-9-19(18)16-20)25(37)34-15-7-11-22(34)24(36)32-21(17-35)10-6-14-31-26(29)30/h4-5,8-9,12-13,16-17,21-23H,6-7,10-11,14-15H2,1-3H3,(H,32,36)(H,33,38)(H4,29,30,31)/t21-,22+,23-/m1/s1
AuxInfo	1/1/N:20,21,22,1,2,23,16,3,4,24,17,5,6,25,18,7,11,8,9,10,27,19,26,12,13,14,15,28,31,32,29,33,34,30,35,36,37,38,39/E:(1,2,3)(29,30)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;;;;;;;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:5.4838,6.4301,0;4.612,6.9314,0;5.4828,5.4296,0;3.7392,6.4321,0;4.6185,3.9241,0;3.75,3.4188,0;2.8762,4.9289,0;4.618,4.9242,0;3.7468,5.4266,0;2.8787,3.9212,0;4.8392,-1.5741,0;2.9108,.2372,0;.4993,2.5426,0;2.8795,-5.6272,0;-.1368,3.9077,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.6381,4.7699,0;-1.6396,5.7714,0;-1.6366,3.7714,0;3.1098,-2.9915,0;3.5181,-2.0786,0;2.7014,-3.9043,0;1.3645,3.0439,0;3.9264,-1.1658,0;-1.6381,4.7714,0;2.2931,-4.8171,0;.5008,1.5426,0;2.4712,-6.54,0;3.8742,-5.5244,0;3.0136,-.7575,0;.8632,3.9092,0;4.942,-2.5688,0;3.7208,.8236,0;-.3675,3.0413,0;-.6355,3.0409,0;-.6381,4.7729,0;5.9168,6.6803,0;4.6125,7.4314,0;5.9163,5.1805,0;3.3057,6.6813,0;5.052,3.675,0;3.7509,2.9188,0;2.4434,5.1793,0;5.2443,-1.2809,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-2.6373,4.2699,0;-2.6389,5.2699,0;-3.1381,4.7691,0;-2.1396,5.7706,0;-1.1396,5.7721,0;-1.6404,6.2714,0;-1.1366,3.7722,0;-2.1366,3.7706,0;-1.6358,3.2714,0;2.6533,-2.7873,0;3.5662,-3.1956,0;3.9745,-2.2828,0;3.0617,-1.8745,0;2.245,-3.7001,0;3.1578,-4.1085,0;1.6152,2.6113,0;4.1306,-.7094,0;1.9738,-6.5914,0;2.7643,-6.945,0;4.1674,-5.9294,0;4.0783,-5.068,0;2.6085,-1.0507,0;1.1125,4.3426,0;
Duplicates	CHEMBL110780_s0_p0;CHEMBL318518_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110780_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110780_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110780_s0_p0.sdf