CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111727_p7 (12803)

Formula C₂₇H₄₂N₉O₆

MW 588.69

InChIKey VTUFEALIWMBUMD-LTKJZFDPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 85

Number_Heavy_Atoms 42

Number_Rings 3

Number_Bonds 87

Rotat_Bonds 18

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 15

HB_Donor 7

HB_Acceptor 6

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -3.28

logP -0.0034

PSA 265.67

MR 163.549

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.84008

PM7_Total_Energy_ev -7325.55003

PM7_Electronic_Energy_ev -82252.06471

PM7_Dipole_Debye 43.35671

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.651

PM7_LUMO_Energy_ev -3.936

PM7_COSMO_Area_square_ang 516.02

PM7_COSMO_Volue_cubic_ang 709.18

PM7_Electron_Affinity_ev 3.936

PM7_Ionization_Energy_ev 9.651

PM7_Energy_Gap_ev 5.715

PM7_Global_Hardness_ev 2.8575

PM7_Global_Softness_ev 0.34995625546806647

PM7_Chemical_Potential_ev -6.7935

PM7_Electronigativity_ev 6.7935

PM7_Back_Donation_Energy_ev -0.714375

PM7_Electrophilicity_ev 8.075527952755905

OPENEYE_Name (2~{S})-3-(4-aminophenyl)-2-[[(2~{S})-1-[(2~{S})-2-[[(2~{S})-1-(2-azaniumylacetyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethyleneammonio)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoate

SMILES c1cc(ccc1CC(C(=O)[O-])NC(=O)C2CCCN2C(=O)C(CCC[NH+]=C(N)N)NC(=O)C3CCCN3C(=O)C[NH3+])N

Canonical_SMILES [NH3+]CC(=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)CCC[NH]=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)/p+1/fC27H42N9O6/h28,32-34H,30-31H2/q+1

InChI_3D 1S/C27H42N9O6/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/h7-10,18-21,32H,1-6,11-15,28-31H2,(H,33,38)(H,34,39)(H,41,42)/p+1/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:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNN+NNOOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;s34;/rC:9.4198,.4307,0;10.4336,-.9774,0;10.2356,1.018,0;11.2493,-.39,0;9.5229,-.564,0;11.1545,.6106,0;2.2261,.5435,0;6.3206,-1.0212,0;.4993,2.5426,0;4.8618,.3132,0;8.4841,-2.5441,0;6.577,4.4757,0;;4.6998,-3.0129,0;1.0015,0,0;5.6961,-2.9115,0;-.3065,.9518,0;4.2984,-2.097,0;1.3133,.9518,0;5.9099,-1.933,0;8.7114,-1.1483,0;-.3675,3.0413,0;4.7657,2.5472,0;4.3573,1.6344,0;5.174,3.46,0;3.949,.7215,0;7.8998,-1.7326,0;5.5823,4.3729,0;.5008,1.5426,0;5.0417,-1.4275,0;11.9661,1.1949,0;6.9853,5.3885,0;7.1634,3.6656,0;-1.2343,3.54,0;3.0362,1.1299,0;7.3156,-.921,0;2.3289,-.4512,0;5.7363,-.2097,0;1.3645,3.0439,0;5.6719,.8996,0;8.0734,-3.4559,0;9.4791,-2.4439,0;8.9636,.6354,0;10.4829,-1.4749,0;10.184,1.5153,0;11.7046,-.5967,0;.0518,-.4973,0;-.4893,-.1031,0;4.8017,-3.5024,0;4.2235,-3.165,0;1.4904,-.1047,0;.9488,-.4972,0;6.1931,-2.9662,0;5.6941,-3.4115,0;-.7634,.7487,0;-.5571,1.3845,0;3.8645,-2.3454,0;4.0053,-1.692,0;1.5638,1.3845,0;6.3847,-2.0899,0;9.0035,-1.5541,0;8.4193,-.7425,0;-.6169,2.6079,0;-.1182,3.4747,0;5.2221,2.343,0;4.3092,2.7514,0;3.9009,1.8385,0;4.8138,1.4302,0;5.6304,3.2559,0;4.7176,3.6642,0;3.7448,.2651,0;7.4941,-2.0247,0;11.9159,1.6924,0;12.4219,.9895,0;6.6921,5.7935,0;7.4827,5.4399,0;7.6607,3.717,0;6.9592,3.2092,0;-1.4836,3.1066,0;-.985,3.9733,0;2.9848,1.6272,0;7.5209,-.4651,0;5.2891,4.7779,0;-1.6677,3.7893,0;

Duplicates CHEMBL111727_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111727_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111727_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111727_p7.sdf

Formula	C₂₇H₄₂N₉O₆
MW	588.69
InChIKey	VTUFEALIWMBUMD-LTKJZFDPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	85
Number_Heavy_Atoms	42
Number_Rings	3
Number_Bonds	87
Rotat_Bonds	18
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	15
HB_Donor	7
HB_Acceptor	6
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-3.28
logP	-0.0034
PSA	265.67
MR	163.549
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.84008
PM7_Total_Energy_ev	-7325.55003
PM7_Electronic_Energy_ev	-82252.06471
PM7_Dipole_Debye	43.35671
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.651
PM7_LUMO_Energy_ev	-3.936
PM7_COSMO_Area_square_ang	516.02
PM7_COSMO_Volue_cubic_ang	709.18
PM7_Electron_Affinity_ev	3.936
PM7_Ionization_Energy_ev	9.651
PM7_Energy_Gap_ev	5.715
PM7_Global_Hardness_ev	2.8575
PM7_Global_Softness_ev	0.34995625546806647
PM7_Chemical_Potential_ev	-6.7935
PM7_Electronigativity_ev	6.7935
PM7_Back_Donation_Energy_ev	-0.714375
PM7_Electrophilicity_ev	8.075527952755905
OPENEYE_Name	(2~{S})-3-(4-aminophenyl)-2-[[(2~{S})-1-[(2~{S})-2-[[(2~{S})-1-(2-azaniumylacetyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethyleneammonio)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoate
SMILES	c1cc(ccc1CC(C(=O)[O-])NC(=O)C2CCCN2C(=O)C(CCC[NH+]=C(N)N)NC(=O)C3CCCN3C(=O)C[NH3+])N
Canonical_SMILES	[NH3+]CC(=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)CCC[NH]=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)/p+1/fC27H42N9O6/h28,32-34H,30-31H2/q+1
InChI_3D	1S/C27H42N9O6/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/h7-10,18-21,32H,1-6,11-15,28-31H2,(H,33,38)(H,34,39)(H,41,42)/p+1/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:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNN+NNOOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;s34;/rC:9.4198,.4307,0;10.4336,-.9774,0;10.2356,1.018,0;11.2493,-.39,0;9.5229,-.564,0;11.1545,.6106,0;2.2261,.5435,0;6.3206,-1.0212,0;.4993,2.5426,0;4.8618,.3132,0;8.4841,-2.5441,0;6.577,4.4757,0;;4.6998,-3.0129,0;1.0015,0,0;5.6961,-2.9115,0;-.3065,.9518,0;4.2984,-2.097,0;1.3133,.9518,0;5.9099,-1.933,0;8.7114,-1.1483,0;-.3675,3.0413,0;4.7657,2.5472,0;4.3573,1.6344,0;5.174,3.46,0;3.949,.7215,0;7.8998,-1.7326,0;5.5823,4.3729,0;.5008,1.5426,0;5.0417,-1.4275,0;11.9661,1.1949,0;6.9853,5.3885,0;7.1634,3.6656,0;-1.2343,3.54,0;3.0362,1.1299,0;7.3156,-.921,0;2.3289,-.4512,0;5.7363,-.2097,0;1.3645,3.0439,0;5.6719,.8996,0;8.0734,-3.4559,0;9.4791,-2.4439,0;8.9636,.6354,0;10.4829,-1.4749,0;10.184,1.5153,0;11.7046,-.5967,0;.0518,-.4973,0;-.4893,-.1031,0;4.8017,-3.5024,0;4.2235,-3.165,0;1.4904,-.1047,0;.9488,-.4972,0;6.1931,-2.9662,0;5.6941,-3.4115,0;-.7634,.7487,0;-.5571,1.3845,0;3.8645,-2.3454,0;4.0053,-1.692,0;1.5638,1.3845,0;6.3847,-2.0899,0;9.0035,-1.5541,0;8.4193,-.7425,0;-.6169,2.6079,0;-.1182,3.4747,0;5.2221,2.343,0;4.3092,2.7514,0;3.9009,1.8385,0;4.8138,1.4302,0;5.6304,3.2559,0;4.7176,3.6642,0;3.7448,.2651,0;7.4941,-2.0247,0;11.9159,1.6924,0;12.4219,.9895,0;6.6921,5.7935,0;7.4827,5.4399,0;7.6607,3.717,0;6.9592,3.2092,0;-1.4836,3.1066,0;-.985,3.9733,0;2.9848,1.6272,0;7.5209,-.4651,0;5.2891,4.7779,0;-1.6677,3.7893,0;
Duplicates	CHEMBL111727_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111727_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111727_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111727_p7.sdf