CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102690_p0 (2818)

Formula C₃₉H₄₆N₈O₆

MW 722.84

InChIKey RWAXWGARRCXUQH-LFFFBOGSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 99

Number_Heavy_Atoms 53

Number_Rings 5

Number_Bonds 103

Rotat_Bonds 23

Unbranched_Chain 5

Chiral_Centers 4

ONatoms 14

HB_Donor 9

HB_Acceptor 6

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 1.35

logP 4.9203

PSA 237.32

MR 200.652

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -196.31839

PM7_Total_Energy_ev -8674.24672

PM7_Electronic_Energy_ev -111326.15371

PM7_Dipole_Debye 7.26602

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.447

PM7_LUMO_Energy_ev -0.376

PM7_COSMO_Area_square_ang 607.72

PM7_COSMO_Volue_cubic_ang 899.87

PM7_Electron_Affinity_ev 0.376

PM7_Ionization_Energy_ev 8.447

PM7_Energy_Gap_ev 8.071

PM7_Global_Hardness_ev 4.0355

PM7_Global_Softness_ev 0.24780076818238136

PM7_Chemical_Potential_ev -4.4115

PM7_Electronigativity_ev 4.4115

PM7_Back_Donation_Energy_ev -1.008875

PM7_Electrophilicity_ev 2.411266540701276

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-6-amino-~{N}-[(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]hexanamide

SMILES c1ccc2c(c1)c(c[nH]2)CC(C(=O)N)NC(=O)C(Cc3c[nH]c4c3cccc4)NC(=O)C(CCCCN)NC(=O)C(Cc5ccc(cc5)O)NC(=O)C

Canonical_SMILES NCCCC[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)/f/h44-47H,41H2

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)/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:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;4.5791,-6.004,0;0,1.0058,0;5.1702,-6.8178,0;.868,-.4978,0;4.9888,-5.0911,0;6.5216,4.0827,0;8.1717,4.6188,0;.868,1.5138,0;6.1711,-6.7187,0;6.211,5.0387,0;7.8612,5.5748,0;3.2858,.5023,0;7.5328,-4.4793,0;1.736,-.0012,0;5.983,-4.9828,0;7.5004,3.8776,0;2.6938,-.3125,0;6.5749,-4.168,0;1.736,1.0058,0;6.5748,-5.7975,0;6.8792,5.7896,0;9.8125,1.6153,0;2.3607,-2.5236,0;7.1673,1.6665,0;5.0059,-2.5748,0;6.3172,-.5717,0;10.7636,1.9242,0;7.8094,2.9265,0;3.0028,-1.2636,0;6.266,-3.2169,0;5.3903,2.2815,0;5.0813,3.2326,0;5.6993,1.3305,0;4.7723,4.1837,0;3.3117,-2.2146,0;8.1183,1.9755,0;5.957,-2.2659,0;6.0082,.3794,0;2.6938,1.3169,0;7.5325,-5.4863,0;2.1527,-3.5018,0;4.4634,5.1347,0;9.0694,2.2844,0;4.2628,-1.9057,0;5.648,-1.3148,0;6.9593,.6884,0;9.6045,.6371,0;1.6176,-1.8544,0;6.4241,2.3357,0;4.798,-3.553,0;7.2953,-.7796,0;6.5703,6.7407,0;-.4327,-.2506,0;4.0818,-6.0555,0;-.4337,1.2545,0;4.9655,-7.2739,0;.8677,-.9978,0;4.6948,-4.6867,0;6.1876,3.7107,0;8.6606,4.5141,0;.868,2.0138,0;6.4649,-7.1232,0;5.7217,5.1413,0;8.1968,5.9454,0;3.7858,.5023,0;7.9373,-4.1855,0;10.9181,1.4487,0;10.6091,2.3998,0;11.2391,2.0787,0;8.2849,3.081,0;7.3338,2.772,0;3.4783,-1.1091,0;2.5272,-1.4181,0;6.7415,-3.0625,0;5.7904,-3.3714,0;5.8658,2.436,0;4.9147,2.127,0;5.5568,3.3871,0;4.6058,3.0781,0;5.2237,1.176,0;6.1748,1.4849,0;5.2479,4.3382,0;4.2968,4.0292,0;3.4662,-2.6902,0;8.2728,1.4999,0;6.4325,-2.1114,0;5.5327,.2249,0;2.8483,1.7924,0;7.937,-5.7803,0;1.6772,-3.6562,0;2.5243,-3.8363,0;4.798,5.5063,0;3.9743,5.2387,0;9.1734,2.7735,0;4.3668,-1.4166,0;5.159,-1.2108,0;7.3308,.3538,0;6.0812,6.8447,0;

Duplicates CHEMBL102690_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102690_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102690_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102690_p0.sdf

Formula	C₃₉H₄₆N₈O₆
MW	722.84
InChIKey	RWAXWGARRCXUQH-LFFFBOGSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	99
Number_Heavy_Atoms	53
Number_Rings	5
Number_Bonds	103
Rotat_Bonds	23
Unbranched_Chain	5
Chiral_Centers	4
ONatoms	14
HB_Donor	9
HB_Acceptor	6
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	1.35
logP	4.9203
PSA	237.32
MR	200.652
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-196.31839
PM7_Total_Energy_ev	-8674.24672
PM7_Electronic_Energy_ev	-111326.15371
PM7_Dipole_Debye	7.26602
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.447
PM7_LUMO_Energy_ev	-0.376
PM7_COSMO_Area_square_ang	607.72
PM7_COSMO_Volue_cubic_ang	899.87
PM7_Electron_Affinity_ev	0.376
PM7_Ionization_Energy_ev	8.447
PM7_Energy_Gap_ev	8.071
PM7_Global_Hardness_ev	4.0355
PM7_Global_Softness_ev	0.24780076818238136
PM7_Chemical_Potential_ev	-4.4115
PM7_Electronigativity_ev	4.4115
PM7_Back_Donation_Energy_ev	-1.008875
PM7_Electrophilicity_ev	2.411266540701276
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-6-amino-~{N}-[(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]hexanamide
SMILES	c1ccc2c(c1)c(c[nH]2)CC(C(=O)N)NC(=O)C(Cc3c[nH]c4c3cccc4)NC(=O)C(CCCCN)NC(=O)C(Cc5ccc(cc5)O)NC(=O)C
Canonical_SMILES	NCCCC[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)/f/h44-47H,41H2
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)/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:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;4.5791,-6.004,0;0,1.0058,0;5.1702,-6.8178,0;.868,-.4978,0;4.9888,-5.0911,0;6.5216,4.0827,0;8.1717,4.6188,0;.868,1.5138,0;6.1711,-6.7187,0;6.211,5.0387,0;7.8612,5.5748,0;3.2858,.5023,0;7.5328,-4.4793,0;1.736,-.0012,0;5.983,-4.9828,0;7.5004,3.8776,0;2.6938,-.3125,0;6.5749,-4.168,0;1.736,1.0058,0;6.5748,-5.7975,0;6.8792,5.7896,0;9.8125,1.6153,0;2.3607,-2.5236,0;7.1673,1.6665,0;5.0059,-2.5748,0;6.3172,-.5717,0;10.7636,1.9242,0;7.8094,2.9265,0;3.0028,-1.2636,0;6.266,-3.2169,0;5.3903,2.2815,0;5.0813,3.2326,0;5.6993,1.3305,0;4.7723,4.1837,0;3.3117,-2.2146,0;8.1183,1.9755,0;5.957,-2.2659,0;6.0082,.3794,0;2.6938,1.3169,0;7.5325,-5.4863,0;2.1527,-3.5018,0;4.4634,5.1347,0;9.0694,2.2844,0;4.2628,-1.9057,0;5.648,-1.3148,0;6.9593,.6884,0;9.6045,.6371,0;1.6176,-1.8544,0;6.4241,2.3357,0;4.798,-3.553,0;7.2953,-.7796,0;6.5703,6.7407,0;-.4327,-.2506,0;4.0818,-6.0555,0;-.4337,1.2545,0;4.9655,-7.2739,0;.8677,-.9978,0;4.6948,-4.6867,0;6.1876,3.7107,0;8.6606,4.5141,0;.868,2.0138,0;6.4649,-7.1232,0;5.7217,5.1413,0;8.1968,5.9454,0;3.7858,.5023,0;7.9373,-4.1855,0;10.9181,1.4487,0;10.6091,2.3998,0;11.2391,2.0787,0;8.2849,3.081,0;7.3338,2.772,0;3.4783,-1.1091,0;2.5272,-1.4181,0;6.7415,-3.0625,0;5.7904,-3.3714,0;5.8658,2.436,0;4.9147,2.127,0;5.5568,3.3871,0;4.6058,3.0781,0;5.2237,1.176,0;6.1748,1.4849,0;5.2479,4.3382,0;4.2968,4.0292,0;3.4662,-2.6902,0;8.2728,1.4999,0;6.4325,-2.1114,0;5.5327,.2249,0;2.8483,1.7924,0;7.937,-5.7803,0;1.6772,-3.6562,0;2.5243,-3.8363,0;4.798,5.5063,0;3.9743,5.2387,0;9.1734,2.7735,0;4.3668,-1.4166,0;5.159,-1.2108,0;7.3308,.3538,0;6.0812,6.8447,0;
Duplicates	CHEMBL102690_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102690_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102690_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102690_p0.sdf