CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102690_p7 (2819)

Formula C₃₉H₄₇N₈O₆

MW 723.85

InChIKey RWAXWGARRCXUQH-XZOZXFJONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 100

Number_Heavy_Atoms 53

Number_Rings 5

Number_Bonds 104

Rotat_Bonds 23

Unbranched_Chain 5

Chiral_Centers 4

ONatoms 14

HB_Donor 9

HB_Acceptor 6

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 1.35

logP 3.5032

PSA 238.94

MR 201.91

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.17282

PM7_Total_Energy_ev -8682.2501

PM7_Electronic_Energy_ev -111097.77149

PM7_Dipole_Debye 15.15753

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.294

PM7_LUMO_Energy_ev -2.656

PM7_COSMO_Area_square_ang 618.47

PM7_COSMO_Volue_cubic_ang 886.2

PM7_Electron_Affinity_ev 2.656

PM7_Ionization_Energy_ev 10.294

PM7_Energy_Gap_ev 7.638

PM7_Global_Hardness_ev 3.819

PM7_Global_Softness_ev 0.26184865147944486

PM7_Chemical_Potential_ev -6.475

PM7_Electronigativity_ev 6.475

PM7_Back_Donation_Energy_ev -0.95475

PM7_Electrophilicity_ev 5.489084184341451

OPENEYE_Name [(5~{S})-5-[[(2~{S})-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-6-[[(1~{S})-2-[[(1~{S})-2-amino-1-(1~{H}-indol-3-ylmethyl)-2-oxo-ethyl]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(Cc3c[nH]c4c3cccc4)NC(=O)C(CCCC[NH3+])NC(=O)C(Cc5ccc(cc5)O)NC(=O)C

Canonical_SMILES [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)Cc1c[nH]c2c1cccc2)Cc1c[nH]c2c1cccc2)NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)C

InChI 1/C39H46N8O6/c1-23(48)44-34(18-24-13-15-27(49)16-14-24)38(52)45-32(12-6-7-17-40)37(51)47-35(20-26-22-43-31-11-5-3-9-29(26)31)39(53)46-33(36(41)50)19-25-21-42-30-10-4-2-8-28(25)30/h2-5,8-11,13-16,21-22,32-35,42-43,49H,6-7,12,17-20,40H2,1H3,(H2,41,50)(H,44,48)(H,45,52)(H,46,53)(H,47,51)/p+1/fC39H47N8O6/h40,44-47H,41H2/q+1

InChI_3D 1S/C39H46N8O6/c1-23(48)44-34(18-24-13-15-27(49)16-14-24)38(52)45-32(12-6-7-17-40)37(51)47-35(20-26-22-43-31-11-5-3-9-29(26)31)39(53)46-33(36(41)50)19-25-21-42-30-10-4-2-8-28(25)30/h2-5,8-11,13-16,21-22,32-35,42-43,49H,6-7,12,17-20,40H2,1H3,(H2,41,50)(H,44,48)(H,45,52)(H,46,53)(H,47,51)/p+1/t32-,33-,34-,35-/m0/s1

AuxInfo 1/1/N:28,1,2,3,4,32,33,5,6,9,10,34,7,8,11,12,35,29,30,31,13,14,23,17,18,19,22,15,16,20,21,39,36,37,38,24,27,25,26,43,42,40,41,44,47,45,46,48,53,49,52,50,51/E:(13,14)(15,16)/F:m/E:m/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3;s4;d7;s8;;;d5;d6;s7d8;d13s15;d14s16;d9s15;d10s16;s11d12;;;;;;s23;s17;s18;s19;;s32;s32;s33;s24s30;s25s29;s26s31;s27s34;s13s20;s14s21;s24;s35;s23s37;s26s36;s27s38;s25s39;d23;d24;d25;d26;d27;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s39;s40;s41;s42;s42;s43;s43;s44;s45;s46;s47;s53;s43;/rC:;6.5011,-7.0587,0;0,1.0058,0;7.4199,-7.4679,0;.868,-.4978,0;6.3995,-6.0633,0;7.3384,3.4009,0;6.1774,2.1116,0;.868,1.5138,0;8.2371,-6.8816,0;6.5915,4.0735,0;5.4304,2.7842,0;3.2858,.5023,0;8.2967,-4.2615,0;1.736,-.0012,0;7.2063,-5.4724,0;7.1276,2.4233,0;2.6938,-.3125,0;7.3116,-4.4708,0;1.736,1.0058,0;8.1262,-5.882,0;5.6337,3.7686,0;10.308,.7248,0;2.3607,-2.5236,0;7.9447,.3419,0;4.5988,-3.3737,0;6.9153,-2.0954,0;11.0511,.0556,0;7.8707,1.7542,0;3.0028,-1.2636,0;6.0111,-3.2997,0;9.0707,-2.6906,0;9.8138,-3.3598,0;8.3276,-2.0215,0;10.5569,-4.029,0;3.3117,-2.2146,0;8.6138,1.085,0;5.268,-2.6306,0;7.5845,-1.3523,0;2.6938,1.3169,0;8.8,-5.1337,0;2.1527,-3.5018,0;11.3,-4.6981,0;9.357,.4158,0;3.6207,-3.1657,0;5.9372,-1.8875,0;8.2537,-.6092,0;10.516,1.7029,0;1.6176,-1.8544,0;6.9665,.5498,0;4.9078,-4.3247,0;7.2243,-3.0465,0;4.8906,4.4378,0;-.4327,-.2506,0;6.0962,-7.352,0;-.4337,1.2545,0;7.4707,-7.9653,0;.8677,-.9978,0;5.9427,-5.8601,0;7.8142,3.5547,0;6.0742,1.6224,0;.868,2.0138,0;8.6939,-7.085,0;6.6969,4.5623,0;4.9554,2.6284,0;3.7858,.5023,0;8.5002,-3.8047,0;10.7166,-.3159,0;11.3857,.4272,0;11.4227,-.2789,0;7.5362,1.3826,0;8.2053,2.1257,0;2.5272,-1.4181,0;3.4783,-1.1091,0;6.3457,-2.9282,0;5.6765,-3.6713,0;9.4053,-2.3191,0;8.7361,-3.0622,0;9.4792,-3.7314,0;10.1484,-2.9882,0;8.6622,-1.6499,0;7.993,-2.393,0;10.2224,-4.4005,0;10.8915,-3.6574,0;3.7873,-2.0602,0;8.9484,1.4566,0;4.8965,-2.296,0;7.2129,-1.0177,0;2.8483,1.7924,0;9.2973,-5.186,0;1.6772,-3.6562,0;2.5243,-3.8363,0;10.9655,-5.0697,0;11.6346,-4.3266,0;9.253,-.0732,0;3.2861,-3.5373,0;5.7827,-1.4119,0;8.7427,-.7132,0;4.9945,4.9269,0;11.6716,-5.0327,0;

Duplicates CHEMBL102690_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102690_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102690_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102690_p7.sdf

Formula	C₃₉H₄₇N₈O₆
MW	723.85
InChIKey	RWAXWGARRCXUQH-XZOZXFJONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	100
Number_Heavy_Atoms	53
Number_Rings	5
Number_Bonds	104
Rotat_Bonds	23
Unbranched_Chain	5
Chiral_Centers	4
ONatoms	14
HB_Donor	9
HB_Acceptor	6
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	1.35
logP	3.5032
PSA	238.94
MR	201.91
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.17282
PM7_Total_Energy_ev	-8682.2501
PM7_Electronic_Energy_ev	-111097.77149
PM7_Dipole_Debye	15.15753
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.294
PM7_LUMO_Energy_ev	-2.656
PM7_COSMO_Area_square_ang	618.47
PM7_COSMO_Volue_cubic_ang	886.2
PM7_Electron_Affinity_ev	2.656
PM7_Ionization_Energy_ev	10.294
PM7_Energy_Gap_ev	7.638
PM7_Global_Hardness_ev	3.819
PM7_Global_Softness_ev	0.26184865147944486
PM7_Chemical_Potential_ev	-6.475
PM7_Electronigativity_ev	6.475
PM7_Back_Donation_Energy_ev	-0.95475
PM7_Electrophilicity_ev	5.489084184341451
OPENEYE_Name	[(5~{S})-5-[[(2~{S})-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-6-[[(1~{S})-2-[[(1~{S})-2-amino-1-(1~{H}-indol-3-ylmethyl)-2-oxo-ethyl]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(Cc3c[nH]c4c3cccc4)NC(=O)C(CCCC[NH3+])NC(=O)C(Cc5ccc(cc5)O)NC(=O)C
Canonical_SMILES	[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)Cc1c[nH]c2c1cccc2)Cc1c[nH]c2c1cccc2)NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)C
InChI	1/C39H46N8O6/c1-23(48)44-34(18-24-13-15-27(49)16-14-24)38(52)45-32(12-6-7-17-40)37(51)47-35(20-26-22-43-31-11-5-3-9-29(26)31)39(53)46-33(36(41)50)19-25-21-42-30-10-4-2-8-28(25)30/h2-5,8-11,13-16,21-22,32-35,42-43,49H,6-7,12,17-20,40H2,1H3,(H2,41,50)(H,44,48)(H,45,52)(H,46,53)(H,47,51)/p+1/fC39H47N8O6/h40,44-47H,41H2/q+1
InChI_3D	1S/C39H46N8O6/c1-23(48)44-34(18-24-13-15-27(49)16-14-24)38(52)45-32(12-6-7-17-40)37(51)47-35(20-26-22-43-31-11-5-3-9-29(26)31)39(53)46-33(36(41)50)19-25-21-42-30-10-4-2-8-28(25)30/h2-5,8-11,13-16,21-22,32-35,42-43,49H,6-7,12,17-20,40H2,1H3,(H2,41,50)(H,44,48)(H,45,52)(H,46,53)(H,47,51)/p+1/t32-,33-,34-,35-/m0/s1
AuxInfo	1/1/N:28,1,2,3,4,32,33,5,6,9,10,34,7,8,11,12,35,29,30,31,13,14,23,17,18,19,22,15,16,20,21,39,36,37,38,24,27,25,26,43,42,40,41,44,47,45,46,48,53,49,52,50,51/E:(13,14)(15,16)/F:m/E:m/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3;s4;d7;s8;;;d5;d6;s7d8;d13s15;d14s16;d9s15;d10s16;s11d12;;;;;;s23;s17;s18;s19;;s32;s32;s33;s24s30;s25s29;s26s31;s27s34;s13s20;s14s21;s24;s35;s23s37;s26s36;s27s38;s25s39;d23;d24;d25;d26;d27;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s39;s40;s41;s42;s42;s43;s43;s44;s45;s46;s47;s53;s43;/rC:;6.5011,-7.0587,0;0,1.0058,0;7.4199,-7.4679,0;.868,-.4978,0;6.3995,-6.0633,0;7.3384,3.4009,0;6.1774,2.1116,0;.868,1.5138,0;8.2371,-6.8816,0;6.5915,4.0735,0;5.4304,2.7842,0;3.2858,.5023,0;8.2967,-4.2615,0;1.736,-.0012,0;7.2063,-5.4724,0;7.1276,2.4233,0;2.6938,-.3125,0;7.3116,-4.4708,0;1.736,1.0058,0;8.1262,-5.882,0;5.6337,3.7686,0;10.308,.7248,0;2.3607,-2.5236,0;7.9447,.3419,0;4.5988,-3.3737,0;6.9153,-2.0954,0;11.0511,.0556,0;7.8707,1.7542,0;3.0028,-1.2636,0;6.0111,-3.2997,0;9.0707,-2.6906,0;9.8138,-3.3598,0;8.3276,-2.0215,0;10.5569,-4.029,0;3.3117,-2.2146,0;8.6138,1.085,0;5.268,-2.6306,0;7.5845,-1.3523,0;2.6938,1.3169,0;8.8,-5.1337,0;2.1527,-3.5018,0;11.3,-4.6981,0;9.357,.4158,0;3.6207,-3.1657,0;5.9372,-1.8875,0;8.2537,-.6092,0;10.516,1.7029,0;1.6176,-1.8544,0;6.9665,.5498,0;4.9078,-4.3247,0;7.2243,-3.0465,0;4.8906,4.4378,0;-.4327,-.2506,0;6.0962,-7.352,0;-.4337,1.2545,0;7.4707,-7.9653,0;.8677,-.9978,0;5.9427,-5.8601,0;7.8142,3.5547,0;6.0742,1.6224,0;.868,2.0138,0;8.6939,-7.085,0;6.6969,4.5623,0;4.9554,2.6284,0;3.7858,.5023,0;8.5002,-3.8047,0;10.7166,-.3159,0;11.3857,.4272,0;11.4227,-.2789,0;7.5362,1.3826,0;8.2053,2.1257,0;2.5272,-1.4181,0;3.4783,-1.1091,0;6.3457,-2.9282,0;5.6765,-3.6713,0;9.4053,-2.3191,0;8.7361,-3.0622,0;9.4792,-3.7314,0;10.1484,-2.9882,0;8.6622,-1.6499,0;7.993,-2.393,0;10.2224,-4.4005,0;10.8915,-3.6574,0;3.7873,-2.0602,0;8.9484,1.4566,0;4.8965,-2.296,0;7.2129,-1.0177,0;2.8483,1.7924,0;9.2973,-5.186,0;1.6772,-3.6562,0;2.5243,-3.8363,0;10.9655,-5.0697,0;11.6346,-4.3266,0;9.253,-.0732,0;3.2861,-3.5373,0;5.7827,-1.4119,0;8.7427,-.7132,0;4.9945,4.9269,0;11.6716,-5.0327,0;
Duplicates	CHEMBL102690_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102690_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102690_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102690_p7.sdf