CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198891_p7 (2541841)

Formula C₃₆H₅₁N₉O₅

MW 689.86

InChIKey JMQYXJUJLWJKGH-VGDYAFNONA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 101

Number_Heavy_Atoms 50

Number_Rings 4

Number_Bonds 104

Rotat_Bonds 24

Unbranched_Chain 5

Chiral_Centers 4

ONatoms 14

HB_Donor 9

HB_Acceptor 5

OpenEye_HB_Donors 14

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 1.05

logP 1.9671

PSA 246.35

MR 193.786

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 141.97444

PM7_Total_Energy_ev -8250.38055

PM7_Electronic_Energy_ev -101792.23521

PM7_Dipole_Debye 35.46454

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.43

PM7_LUMO_Energy_ev -5.047

PM7_COSMO_Area_square_ang 642.57

PM7_COSMO_Volue_cubic_ang 879.19

PM7_Electron_Affinity_ev 5.047

PM7_Ionization_Energy_ev 11.43

PM7_Energy_Gap_ev 6.383

PM7_Global_Hardness_ev 3.1915

PM7_Global_Softness_ev 0.31333228889237036

PM7_Chemical_Potential_ev -8.2385

PM7_Electronigativity_ev 8.2385

PM7_Back_Donation_Energy_ev -0.797875

PM7_Electrophilicity_ev 10.633382774557418

OPENEYE_Name [(5~{S})-5-acetamido-6-[[(1~{S})-2-[[(1~{S})-1-[[(1~{S})-2-amino-1-(1~{H}-indol-3-ylmethyl)-2-oxo-ethyl]carbamoyl]-5-azaniumyl-pentyl]amino]-1-(1~{H}-indol-3-ylmethyl)-2-oxo-ethyl]amino]-6-oxo-hexyl]ammonium

SMILES c1ccc2c(c1)c(c[nH]2)CC(C(=O)N)NC(=O)C(CCCC[NH3+])NC(=O)C(Cc3c[nH]c4c3cccc4)NC(=O)C(CCCC[NH3+])NC(=O)C

Canonical_SMILES [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N)Cc1c[nH]c2c1cccc2)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)C)CCCC[NH3+]

InChI 1/C36H49N9O5/c1-22(46)42-29(14-6-8-16-37)34(48)45-32(19-24-21-41-28-13-5-3-11-26(24)28)36(50)43-30(15-7-9-17-38)35(49)44-31(33(39)47)18-23-20-40-27-12-4-2-10-25(23)27/h2-5,10-13,20-21,29-32,40-41H,6-9,14-19,37-38H2,1H3,(H2,39,47)(H,42,46)(H,43,50)(H,44,49)(H,45,48)/p+2/fC36H51N9O5/h37-38,42-45H,39H2/q+2

InChI_3D 1S/C36H49N9O5/c1-22(46)42-29(14-6-8-16-37)34(48)45-32(19-24-21-41-28-13-5-3-11-26(24)28)36(50)43-30(15-7-9-17-38)35(49)44-31(33(39)47)18-23-20-40-27-12-4-2-10-25(23)27/h2-5,10-13,20-21,29-32,40-41H,6-9,14-19,37-38H2,1H3,(H2,39,47)(H,42,46)(H,43,50)(H,44,49)(H,45,48)/p+2/t29-,30-,31-,32-/m0/s1

AuxInfo 1/1/N:22,1,2,3,4,26,25,28,27,5,6,7,8,30,29,32,31,23,24,9,10,17,13,14,11,12,15,16,36,35,33,34,18,21,20,19,41,40,39,37,38,42,45,43,44,46,47,50,49,48/F:m/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+NNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;d5;d6;d9s11;d10s12;d7s11;d8s12;;;;;;s17;s13;s14;;;s25;s26;s25;s26;s27;s28;s18s23;s19s24;s20s29;s21s30;s9s15;s10s16;s18;s31;s32;s17s36;s20s33;s21s34;s19s35;d17;d18;d19;d20;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;s37;s38;s39;s39;s40;s40;s41;s41;s42;s43;s44;s45;s40;s41;/rC:;2.62,-5.6228,0;0,1.0058,0;2.2108,-6.5416,0;.868,-.4978,0;3.6155,-5.5212,0;.868,1.5138,0;2.7971,-7.3588,0;3.2858,.5023,0;5.4173,-7.4184,0;1.736,-.0012,0;4.2063,-6.328,0;2.6938,-.3125,0;5.2079,-6.4333,0;1.736,1.0058,0;3.7967,-7.2479,0;8.6234,-7.6706,0;2.3607,-2.5236,0;5.8032,-4.2779,0;4.5988,-3.3737,0;8.2405,-5.3072,0;7.9542,-8.4137,0;3.0028,-1.2636,0;5.8771,-5.6901,0;6.6063,-1.1443,0;10.3219,-4.4902,0;7.2755,-.4012,0;10.9911,-3.7471,0;5.9372,-1.8875,0;9.6527,-5.2333,0;7.9447,.3419,0;11.6602,-3.0039,0;3.3117,-2.2146,0;6.5463,-4.947,0;5.268,-2.6306,0;8.9836,-5.9764,0;2.6938,1.3169,0;4.5451,-7.9217,0;2.1527,-3.5018,0;8.6138,1.085,0;12.3294,-2.2608,0;8.3144,-6.7195,0;3.6207,-3.1657,0;7.2894,-5.6162,0;6.0111,-3.2997,0;9.6015,-7.8785,0;1.6176,-1.8544,0;4.8521,-4.5868,0;4.9078,-4.3247,0;8.4484,-4.3291,0;-.4327,-.2506,0;2.3267,-5.2179,0;-.4337,1.2545,0;1.7134,-6.5924,0;.8677,-.9978,0;3.8186,-5.0643,0;.868,2.0138,0;2.5937,-7.8156,0;3.7858,.5023,0;5.874,-7.6219,0;8.3258,-8.7483,0;7.5827,-8.0791,0;7.6196,-8.7852,0;3.4783,-1.1091,0;2.5272,-1.4181,0;5.5056,-5.3556,0;6.2487,-6.0247,0;6.2348,-.8098,0;6.9779,-1.4789,0;10.6935,-4.8248,0;9.9504,-4.1556,0;6.904,-.0666,0;7.6471,-.7358,0;11.3626,-4.0816,0;10.6195,-3.4125,0;5.5656,-1.5529,0;6.3087,-2.222,0;9.2812,-4.8987,0;10.0243,-5.5679,0;7.5731,.6765,0;8.3162,.0073,0;11.2887,-2.6694,0;12.0318,-3.3385,0;3.7873,-2.0602,0;6.8809,-4.5755,0;4.8965,-2.296,0;9.3551,-6.311,0;2.8483,1.7924,0;4.4927,-8.419,0;1.6772,-3.6562,0;2.5243,-3.8363,0;8.2423,1.4196,0;8.9854,.7504,0;11.9579,-1.9263,0;12.701,-2.5954,0;7.8253,-6.6155,0;3.2861,-3.5373,0;7.1854,-6.1053,0;6.4867,-3.1452,0;8.9484,1.4566,0;12.664,-1.8893,0;

Duplicates CHEMBL5198891_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198891_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198891_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198891_p7.sdf

Formula	C₃₆H₅₁N₉O₅
MW	689.86
InChIKey	JMQYXJUJLWJKGH-VGDYAFNONA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	101
Number_Heavy_Atoms	50
Number_Rings	4
Number_Bonds	104
Rotat_Bonds	24
Unbranched_Chain	5
Chiral_Centers	4
ONatoms	14
HB_Donor	9
HB_Acceptor	5
OpenEye_HB_Donors	14
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	1.05
logP	1.9671
PSA	246.35
MR	193.786
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	141.97444
PM7_Total_Energy_ev	-8250.38055
PM7_Electronic_Energy_ev	-101792.23521
PM7_Dipole_Debye	35.46454
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.43
PM7_LUMO_Energy_ev	-5.047
PM7_COSMO_Area_square_ang	642.57
PM7_COSMO_Volue_cubic_ang	879.19
PM7_Electron_Affinity_ev	5.047
PM7_Ionization_Energy_ev	11.43
PM7_Energy_Gap_ev	6.383
PM7_Global_Hardness_ev	3.1915
PM7_Global_Softness_ev	0.31333228889237036
PM7_Chemical_Potential_ev	-8.2385
PM7_Electronigativity_ev	8.2385
PM7_Back_Donation_Energy_ev	-0.797875
PM7_Electrophilicity_ev	10.633382774557418
OPENEYE_Name	[(5~{S})-5-acetamido-6-[[(1~{S})-2-[[(1~{S})-1-[[(1~{S})-2-amino-1-(1~{H}-indol-3-ylmethyl)-2-oxo-ethyl]carbamoyl]-5-azaniumyl-pentyl]amino]-1-(1~{H}-indol-3-ylmethyl)-2-oxo-ethyl]amino]-6-oxo-hexyl]ammonium
SMILES	c1ccc2c(c1)c(c[nH]2)CC(C(=O)N)NC(=O)C(CCCC[NH3+])NC(=O)C(Cc3c[nH]c4c3cccc4)NC(=O)C(CCCC[NH3+])NC(=O)C
Canonical_SMILES	[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N)Cc1c[nH]c2c1cccc2)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)C)CCCC[NH3+]
InChI	1/C36H49N9O5/c1-22(46)42-29(14-6-8-16-37)34(48)45-32(19-24-21-41-28-13-5-3-11-26(24)28)36(50)43-30(15-7-9-17-38)35(49)44-31(33(39)47)18-23-20-40-27-12-4-2-10-25(23)27/h2-5,10-13,20-21,29-32,40-41H,6-9,14-19,37-38H2,1H3,(H2,39,47)(H,42,46)(H,43,50)(H,44,49)(H,45,48)/p+2/fC36H51N9O5/h37-38,42-45H,39H2/q+2
InChI_3D	1S/C36H49N9O5/c1-22(46)42-29(14-6-8-16-37)34(48)45-32(19-24-21-41-28-13-5-3-11-26(24)28)36(50)43-30(15-7-9-17-38)35(49)44-31(33(39)47)18-23-20-40-27-12-4-2-10-25(23)27/h2-5,10-13,20-21,29-32,40-41H,6-9,14-19,37-38H2,1H3,(H2,39,47)(H,42,46)(H,43,50)(H,44,49)(H,45,48)/p+2/t29-,30-,31-,32-/m0/s1
AuxInfo	1/1/N:22,1,2,3,4,26,25,28,27,5,6,7,8,30,29,32,31,23,24,9,10,17,13,14,11,12,15,16,36,35,33,34,18,21,20,19,41,40,39,37,38,42,45,43,44,46,47,50,49,48/F:m/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+NNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;d5;d6;d9s11;d10s12;d7s11;d8s12;;;;;;s17;s13;s14;;;s25;s26;s25;s26;s27;s28;s18s23;s19s24;s20s29;s21s30;s9s15;s10s16;s18;s31;s32;s17s36;s20s33;s21s34;s19s35;d17;d18;d19;d20;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;s37;s38;s39;s39;s40;s40;s41;s41;s42;s43;s44;s45;s40;s41;/rC:;2.62,-5.6228,0;0,1.0058,0;2.2108,-6.5416,0;.868,-.4978,0;3.6155,-5.5212,0;.868,1.5138,0;2.7971,-7.3588,0;3.2858,.5023,0;5.4173,-7.4184,0;1.736,-.0012,0;4.2063,-6.328,0;2.6938,-.3125,0;5.2079,-6.4333,0;1.736,1.0058,0;3.7967,-7.2479,0;8.6234,-7.6706,0;2.3607,-2.5236,0;5.8032,-4.2779,0;4.5988,-3.3737,0;8.2405,-5.3072,0;7.9542,-8.4137,0;3.0028,-1.2636,0;5.8771,-5.6901,0;6.6063,-1.1443,0;10.3219,-4.4902,0;7.2755,-.4012,0;10.9911,-3.7471,0;5.9372,-1.8875,0;9.6527,-5.2333,0;7.9447,.3419,0;11.6602,-3.0039,0;3.3117,-2.2146,0;6.5463,-4.947,0;5.268,-2.6306,0;8.9836,-5.9764,0;2.6938,1.3169,0;4.5451,-7.9217,0;2.1527,-3.5018,0;8.6138,1.085,0;12.3294,-2.2608,0;8.3144,-6.7195,0;3.6207,-3.1657,0;7.2894,-5.6162,0;6.0111,-3.2997,0;9.6015,-7.8785,0;1.6176,-1.8544,0;4.8521,-4.5868,0;4.9078,-4.3247,0;8.4484,-4.3291,0;-.4327,-.2506,0;2.3267,-5.2179,0;-.4337,1.2545,0;1.7134,-6.5924,0;.8677,-.9978,0;3.8186,-5.0643,0;.868,2.0138,0;2.5937,-7.8156,0;3.7858,.5023,0;5.874,-7.6219,0;8.3258,-8.7483,0;7.5827,-8.0791,0;7.6196,-8.7852,0;3.4783,-1.1091,0;2.5272,-1.4181,0;5.5056,-5.3556,0;6.2487,-6.0247,0;6.2348,-.8098,0;6.9779,-1.4789,0;10.6935,-4.8248,0;9.9504,-4.1556,0;6.904,-.0666,0;7.6471,-.7358,0;11.3626,-4.0816,0;10.6195,-3.4125,0;5.5656,-1.5529,0;6.3087,-2.222,0;9.2812,-4.8987,0;10.0243,-5.5679,0;7.5731,.6765,0;8.3162,.0073,0;11.2887,-2.6694,0;12.0318,-3.3385,0;3.7873,-2.0602,0;6.8809,-4.5755,0;4.8965,-2.296,0;9.3551,-6.311,0;2.8483,1.7924,0;4.4927,-8.419,0;1.6772,-3.6562,0;2.5243,-3.8363,0;8.2423,1.4196,0;8.9854,.7504,0;11.9579,-1.9263,0;12.701,-2.5954,0;7.8253,-6.6155,0;3.2861,-3.5373,0;7.1854,-6.1053,0;6.4867,-3.1452,0;8.9484,1.4566,0;12.664,-1.8893,0;
Duplicates	CHEMBL5198891_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198891_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198891_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198891_p7.sdf