CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111727_p0 (12802)

Formula C₂₇H₄₁N₉O₆

MW 587.68

InChIKey VTUFEALIWMBUMD-ASEOEEEGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 42

Number_Rings 3

Number_Bonds 85

Rotat_Bonds 18

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 15

HB_Donor 7

HB_Acceptor 6

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -4

logP 1.1995

PSA 252.56

MR 161.329

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -227.42642

PM7_Total_Energy_ev -7319.08005

PM7_Electronic_Energy_ev -79181.87802

PM7_Dipole_Debye 2.65378

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.526

PM7_LUMO_Energy_ev 0.269

PM7_COSMO_Area_square_ang 553.26

PM7_COSMO_Volue_cubic_ang 716.06

PM7_Electron_Affinity_ev -0.269

PM7_Ionization_Energy_ev 8.526

PM7_Energy_Gap_ev 8.795

PM7_Global_Hardness_ev 4.3975

PM7_Global_Softness_ev 0.2274019329164298

PM7_Chemical_Potential_ev -4.1285

PM7_Electronigativity_ev 4.1285

PM7_Back_Donation_Energy_ev -1.099375

PM7_Electrophilicity_ev 1.937977515633883

OPENEYE_Name (2~{S})-2-[[(2~{S})-1-[(2~{S})-2-[[(2~{S})-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-guanidino-pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-aminophenyl)propanoic acid

SMILES c1cc(ccc1CC(C(=O)O)NC(=O)C2CCCN2C(=O)C(CCCN=C(N)N)NC(=O)C3CCCN3C(=O)CN)N

Canonical_SMILES NCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)N)CCCN=C(N)N

InChI 1/C27H41N9O6/c28-15-22(37)35-12-2-5-20(35)23(38)33-18(4-1-11-32-27(30)31)25(40)36-13-3-6-21(36)24(39)34-19(26(41)42)14-16-7-9-17(29)10-8-16/h7-10,18-21H,1-6,11-15,28-29H2,(H,33,38)(H,34,39)(H,41,42)(H4,30,31,32)/f/h33-34,41H,30-31H2

InChI_3D 1S/C27H41N9O6/c28-15-22(37)35-12-2-5-20(35)23(38)33-18(4-1-11-32-27(30)31)25(40)36-13-3-6-21(36)24(39)34-19(26(41)42)14-16-7-9-17(29)10-8-16/h7-10,18-21H,1-6,11-15,28-29H2,(H,33,38)(H,34,39)(H,41,42)(H4,30,31,32)/t18-,19-,20-,21-/m0/s1

AuxInfo 1/1/N:23,13,14,24,15,16,1,2,3,4,25,17,18,21,22,5,6,26,27,19,20,9,7,8,10,11,12,34,31,32,33,28,35,36,29,30,39,37,38,40,41,42/E:(7,8)(9,10)(30,31)(41,42)/F:23,13,14,24,15,16,1,2,3,4,25,17,18,21,22,5,6,26,27,19,20,9,7,8,10,11,12,34,31,32,33,28,35,36,29,30,39,37,38,40,42,41/E:(7,8)(9,10)(30,31)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;;s13;s14;s13;s14;s7s15;s8s16;s5;s9;;s23;s23;s10s24;s11s21;d12s25;s9s17s19;s10s18s20;s6;s12;s12;s22;s7s26;s8s27;d7;d8;d9;d10;d11;s11;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s42;/rC:10.1045,.1244,0;11.1182,-1.2836,0;10.9202,.7118,0;11.934,-.6963,0;10.2076,-.8703,0;11.8391,.3044,0;2.9108,.2372,0;7.0052,-1.3275,0;.4993,2.5426,0;5.5465,.007,0;9.1687,-2.8504,0;5.6806,4.8767,0;;5.3844,-3.3192,0;1.0015,0,0;6.3807,-3.2177,0;-.3065,.9518,0;4.9831,-2.4033,0;1.3133,.9518,0;6.5945,-2.2392,0;9.396,-1.4545,0;-.3675,3.0413,0;5.4503,2.241,0;5.042,1.3281,0;5.8586,3.1538,0;4.6336,.4153,0;8.5845,-2.0388,0;6.2669,4.0666,0;.5008,1.5426,0;5.7264,-1.7338,0;12.6507,.8886,0;6.0889,5.7895,0;4.6859,4.7739,0;-1.2343,3.54,0;3.7208,.8236,0;8.0002,-1.2272,0;3.0136,-.7575,0;6.4209,-.5159,0;1.3645,3.0439,0;6.3565,.5933,0;8.758,-3.7621,0;10.1637,-2.7501,0;9.6483,.3291,0;11.1676,-1.7812,0;10.8687,1.2091,0;12.3892,-.903,0;.0518,-.4973,0;-.4893,-.1031,0;5.4863,-3.8087,0;4.9081,-3.4713,0;1.4904,-.1047,0;.9488,-.4972,0;6.8777,-3.2724,0;6.3787,-3.7177,0;-.7634,.7487,0;-.5571,1.3845,0;4.5491,-2.6516,0;4.6899,-1.9982,0;1.5638,1.3845,0;7.0693,-2.3961,0;9.6882,-1.8603,0;9.1039,-1.0488,0;-.6169,2.6079,0;-.1182,3.4747,0;5.9067,2.0368,0;4.9939,2.4451,0;5.4984,1.124,0;4.5855,1.5323,0;6.315,2.9496,0;5.4022,3.358,0;4.4295,-.0411,0;8.1787,-2.3309,0;12.6006,1.3861,0;13.1066,.6833,0;6.5862,5.8409,0;5.7957,6.1945,0;4.3927,5.1789,0;4.4817,4.3175,0;-1.6669,3.2893,0;-1.2351,4.0399,0;3.6694,1.321,0;8.2055,-.7714,0;10.4558,-3.1559,0;

Duplicates CHEMBL111727_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111727_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111727_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111727_p0.sdf

Formula	C₂₇H₄₁N₉O₆
MW	587.68
InChIKey	VTUFEALIWMBUMD-ASEOEEEGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	42
Number_Rings	3
Number_Bonds	85
Rotat_Bonds	18
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	15
HB_Donor	7
HB_Acceptor	6
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-4
logP	1.1995
PSA	252.56
MR	161.329
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-227.42642
PM7_Total_Energy_ev	-7319.08005
PM7_Electronic_Energy_ev	-79181.87802
PM7_Dipole_Debye	2.65378
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.526
PM7_LUMO_Energy_ev	0.269
PM7_COSMO_Area_square_ang	553.26
PM7_COSMO_Volue_cubic_ang	716.06
PM7_Electron_Affinity_ev	-0.269
PM7_Ionization_Energy_ev	8.526
PM7_Energy_Gap_ev	8.795
PM7_Global_Hardness_ev	4.3975
PM7_Global_Softness_ev	0.2274019329164298
PM7_Chemical_Potential_ev	-4.1285
PM7_Electronigativity_ev	4.1285
PM7_Back_Donation_Energy_ev	-1.099375
PM7_Electrophilicity_ev	1.937977515633883
OPENEYE_Name	(2~{S})-2-[[(2~{S})-1-[(2~{S})-2-[[(2~{S})-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-guanidino-pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-aminophenyl)propanoic acid
SMILES	c1cc(ccc1CC(C(=O)O)NC(=O)C2CCCN2C(=O)C(CCCN=C(N)N)NC(=O)C3CCCN3C(=O)CN)N
Canonical_SMILES	NCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)N)CCCN=C(N)N
InChI	1/C27H41N9O6/c28-15-22(37)35-12-2-5-20(35)23(38)33-18(4-1-11-32-27(30)31)25(40)36-13-3-6-21(36)24(39)34-19(26(41)42)14-16-7-9-17(29)10-8-16/h7-10,18-21H,1-6,11-15,28-29H2,(H,33,38)(H,34,39)(H,41,42)(H4,30,31,32)/f/h33-34,41H,30-31H2
InChI_3D	1S/C27H41N9O6/c28-15-22(37)35-12-2-5-20(35)23(38)33-18(4-1-11-32-27(30)31)25(40)36-13-3-6-21(36)24(39)34-19(26(41)42)14-16-7-9-17(29)10-8-16/h7-10,18-21H,1-6,11-15,28-29H2,(H,33,38)(H,34,39)(H,41,42)(H4,30,31,32)/t18-,19-,20-,21-/m0/s1
AuxInfo	1/1/N:23,13,14,24,15,16,1,2,3,4,25,17,18,21,22,5,6,26,27,19,20,9,7,8,10,11,12,34,31,32,33,28,35,36,29,30,39,37,38,40,41,42/E:(7,8)(9,10)(30,31)(41,42)/F:23,13,14,24,15,16,1,2,3,4,25,17,18,21,22,5,6,26,27,19,20,9,7,8,10,11,12,34,31,32,33,28,35,36,29,30,39,37,38,40,42,41/E:(7,8)(9,10)(30,31)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;;s13;s14;s13;s14;s7s15;s8s16;s5;s9;;s23;s23;s10s24;s11s21;d12s25;s9s17s19;s10s18s20;s6;s12;s12;s22;s7s26;s8s27;d7;d8;d9;d10;d11;s11;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s42;/rC:10.1045,.1244,0;11.1182,-1.2836,0;10.9202,.7118,0;11.934,-.6963,0;10.2076,-.8703,0;11.8391,.3044,0;2.9108,.2372,0;7.0052,-1.3275,0;.4993,2.5426,0;5.5465,.007,0;9.1687,-2.8504,0;5.6806,4.8767,0;;5.3844,-3.3192,0;1.0015,0,0;6.3807,-3.2177,0;-.3065,.9518,0;4.9831,-2.4033,0;1.3133,.9518,0;6.5945,-2.2392,0;9.396,-1.4545,0;-.3675,3.0413,0;5.4503,2.241,0;5.042,1.3281,0;5.8586,3.1538,0;4.6336,.4153,0;8.5845,-2.0388,0;6.2669,4.0666,0;.5008,1.5426,0;5.7264,-1.7338,0;12.6507,.8886,0;6.0889,5.7895,0;4.6859,4.7739,0;-1.2343,3.54,0;3.7208,.8236,0;8.0002,-1.2272,0;3.0136,-.7575,0;6.4209,-.5159,0;1.3645,3.0439,0;6.3565,.5933,0;8.758,-3.7621,0;10.1637,-2.7501,0;9.6483,.3291,0;11.1676,-1.7812,0;10.8687,1.2091,0;12.3892,-.903,0;.0518,-.4973,0;-.4893,-.1031,0;5.4863,-3.8087,0;4.9081,-3.4713,0;1.4904,-.1047,0;.9488,-.4972,0;6.8777,-3.2724,0;6.3787,-3.7177,0;-.7634,.7487,0;-.5571,1.3845,0;4.5491,-2.6516,0;4.6899,-1.9982,0;1.5638,1.3845,0;7.0693,-2.3961,0;9.6882,-1.8603,0;9.1039,-1.0488,0;-.6169,2.6079,0;-.1182,3.4747,0;5.9067,2.0368,0;4.9939,2.4451,0;5.4984,1.124,0;4.5855,1.5323,0;6.315,2.9496,0;5.4022,3.358,0;4.4295,-.0411,0;8.1787,-2.3309,0;12.6006,1.3861,0;13.1066,.6833,0;6.5862,5.8409,0;5.7957,6.1945,0;4.3927,5.1789,0;4.4817,4.3175,0;-1.6669,3.2893,0;-1.2351,4.0399,0;3.6694,1.321,0;8.2055,-.7714,0;10.4558,-3.1559,0;
Duplicates	CHEMBL111727_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111727_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111727_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111727_p0.sdf