CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104880_p0_t0 (5070)

Formula C₃₄H₄₃N₁₁O₆

MW 701.78

InChIKey FGCBZBMPOFJXID-VNBBPZMONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 94

Number_Heavy_Atoms 51

Number_Rings 4

Number_Bonds 97

Rotat_Bonds 23

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 17

HB_Donor 10

HB_Acceptor 7

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP -2.86

logP 2.787

PSA 288.59

MR 187.333

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.02699

PM7_Total_Energy_ev -8577.76074

PM7_Electronic_Energy_ev -102418.47428

PM7_Dipole_Debye 9.91245

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.496

PM7_LUMO_Energy_ev -0.194

PM7_COSMO_Area_square_ang 625.68

PM7_COSMO_Volue_cubic_ang 847.78

PM7_Electron_Affinity_ev 0.194

PM7_Ionization_Energy_ev 8.496

PM7_Energy_Gap_ev 8.302

PM7_Global_Hardness_ev 4.151

PM7_Global_Softness_ev 0.2409058058299205

PM7_Chemical_Potential_ev -4.345

PM7_Electronigativity_ev 4.345

PM7_Back_Donation_Energy_ev -1.03775

PM7_Electrophilicity_ev 2.2740333654541076

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-acetamido-3-(1~{H}-imidazol-4-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-~{N}-[(1~{S})-2-amino-1-(1~{H}-indol-3-ylmethyl)-2-oxo-ethyl]-5-guanidino-pentanamide

SMILES c1ccc2c(c1)c(c[nH]2)CC(C(=O)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(Cc3ccc(cc3)O)NC(=O)C(Cc4c[nH]cn4)NC(=O)C

Canonical_SMILES NC(=NCCC[C@@H](C(=O)N[C@H](C(=O)N)Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@H](Cc1nc[nH]c1)NC(=O)C)Cc1ccc(cc1)O)N

InChI 1/C34H43N11O6/c1-19(46)42-29(15-22-17-38-18-41-22)33(51)45-28(13-20-8-10-23(47)11-9-20)32(50)43-26(7-4-12-39-34(36)37)31(49)44-27(30(35)48)14-21-16-40-25-6-3-2-5-24(21)25/h2-3,5-6,8-11,16-18,26-29,40,47H,4,7,12-15H2,1H3,(H2,35,48)(H,38,41)(H,42,46)(H,43,50)(H,44,49)(H,45,51)(H4,36,37,39)/f/h38,42-45H,35-37H2

InChI_3D 1S/C34H43N11O6/c1-19(46)42-29(15-22-17-38-18-41-22)33(51)45-28(13-20-8-10-23(47)11-9-20)32(50)43-26(7-4-12-39-34(36)37)31(49)44-27(30(35)48)14-21-16-40-25-6-3-2-5-24(21)25/h2-3,5-6,8-11,16-18,26-29,40,47H,4,7,12-15H2,1H3,(H2,35,48)(H,38,41)(H,42,46)(H,43,50)(H,44,49)(H,45,51)(H4,36,37,39)/t26-,27-,28-,29-/m0/s1

AuxInfo 1/1/N:24,1,2,28,3,6,29,4,5,7,8,30,25,26,27,9,10,11,18,13,14,17,16,12,15,34,31,32,33,19,22,20,21,23,39,40,41,37,36,38,35,42,45,43,44,46,51,47,50,48,49/E:(8,9)(10,11)(36,37)/F:m/E:m/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;;;d3;s4d5;d9s12;d6s12;s7d8;d10;;;;;;;s18;s13;s14;s17;;s28;s28;s19s26;s20s25;s21s27;s22s29;d11s17;d23s30;s10s11;s9s15;s19;s23;s23;s18s33;s22s31;s21s32;s20s34;d18;d19;d20;d21;d22;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;s37;s38;s39;s39;s40;s40;s41;s41;s42;s43;s44;s45;s51;/rC:;0,1.0058,0;.868,-.4978,0;8.3481,1.26,0;7.8121,2.9101,0;.868,1.5138,0;9.3041,1.5706,0;8.7681,3.2207,0;3.2858,.5023,0;3.8458,6.8487,0;2.3062,7.3513,0;1.736,-.0012,0;7.6069,1.9313,0;2.6938,-.3125,0;1.736,1.0058,0;9.519,2.5525,0;3.2591,6.0389,0;2.4145,3.7837,0;3.8524,-3.879,0;6.0138,.3623,0;4.4177,2.4724,0;4.7025,-1.6408,0;8.5097,-4.0841,0;1.4635,3.4747,0;6.6559,1.6224,0;3.2345,-1.9769,0;3.7997,4.3746,0;6.9136,-1.974,0;6.6046,-1.0229,0;7.2226,-2.925,0;3.5435,-2.9279,0;5.7048,1.3134,0;4.1087,3.4235,0;5.6536,-1.3319,0;2.3071,6.3497,0;7.5316,-3.8761,0;3.2618,7.6608,0;2.6938,1.3169,0;3.1833,-4.6221,0;8.8187,-5.0351,0;9.1789,-3.341,0;3.1576,3.1145,0;4.4945,-2.619,0;5.3958,2.2645,0;5.3446,-.3808,0;2.6225,4.7618,0;4.8306,-4.087,0;6.9919,.1544,0;3.7485,1.7293,0;3.9594,-.9717,0;10.47,2.8615,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;8.2434,.7711,0;7.44,3.2441,0;.868,2.0138,0;9.6747,1.2349,0;8.8706,3.71,0;3.7858,.5023,0;4.3458,6.8478,0;1.9017,7.6452,0;1.309,3.9503,0;1.6179,2.9992,0;.9879,3.3202,0;6.5014,2.0979,0;6.8104,1.1468,0;2.759,-2.1314,0;3.71,-1.8224,0;3.3242,4.2201,0;4.2753,4.529,0;6.4381,-2.1285,0;7.3891,-1.8195,0;6.4502,-.5474,0;7.0802,-.8684,0;6.747,-3.0795,0;7.6981,-2.7706,0;3.0679,-3.0824,0;5.2293,1.1589,0;4.5843,3.578,0;5.8081,-1.8074,0;3.4177,8.1358,0;2.8483,1.7924,0;3.3378,-5.0977,0;2.6942,-4.5182,0;8.4841,-5.4067,0;9.3077,-5.1391,0;9.6679,-3.4449,0;9.0244,-2.8654,0;3.0537,2.6254,0;4.8661,-2.9536,0;5.7304,2.636,0;4.8555,-.2768,0;10.8416,2.5269,0;

Duplicates CHEMBL104880_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104880_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104880_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104880_p0_t0.sdf

Formula	C₃₄H₄₃N₁₁O₆
MW	701.78
InChIKey	FGCBZBMPOFJXID-VNBBPZMONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	94
Number_Heavy_Atoms	51
Number_Rings	4
Number_Bonds	97
Rotat_Bonds	23
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	17
HB_Donor	10
HB_Acceptor	7
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	-2.86
logP	2.787
PSA	288.59
MR	187.333
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.02699
PM7_Total_Energy_ev	-8577.76074
PM7_Electronic_Energy_ev	-102418.47428
PM7_Dipole_Debye	9.91245
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.496
PM7_LUMO_Energy_ev	-0.194
PM7_COSMO_Area_square_ang	625.68
PM7_COSMO_Volue_cubic_ang	847.78
PM7_Electron_Affinity_ev	0.194
PM7_Ionization_Energy_ev	8.496
PM7_Energy_Gap_ev	8.302
PM7_Global_Hardness_ev	4.151
PM7_Global_Softness_ev	0.2409058058299205
PM7_Chemical_Potential_ev	-4.345
PM7_Electronigativity_ev	4.345
PM7_Back_Donation_Energy_ev	-1.03775
PM7_Electrophilicity_ev	2.2740333654541076
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-acetamido-3-(1~{H}-imidazol-4-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-~{N}-[(1~{S})-2-amino-1-(1~{H}-indol-3-ylmethyl)-2-oxo-ethyl]-5-guanidino-pentanamide
SMILES	c1ccc2c(c1)c(c[nH]2)CC(C(=O)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(Cc3ccc(cc3)O)NC(=O)C(Cc4c[nH]cn4)NC(=O)C
Canonical_SMILES	NC(=NCCC[C@@H](C(=O)N[C@H](C(=O)N)Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@H](Cc1nc[nH]c1)NC(=O)C)Cc1ccc(cc1)O)N
InChI	1/C34H43N11O6/c1-19(46)42-29(15-22-17-38-18-41-22)33(51)45-28(13-20-8-10-23(47)11-9-20)32(50)43-26(7-4-12-39-34(36)37)31(49)44-27(30(35)48)14-21-16-40-25-6-3-2-5-24(21)25/h2-3,5-6,8-11,16-18,26-29,40,47H,4,7,12-15H2,1H3,(H2,35,48)(H,38,41)(H,42,46)(H,43,50)(H,44,49)(H,45,51)(H4,36,37,39)/f/h38,42-45H,35-37H2
InChI_3D	1S/C34H43N11O6/c1-19(46)42-29(15-22-17-38-18-41-22)33(51)45-28(13-20-8-10-23(47)11-9-20)32(50)43-26(7-4-12-39-34(36)37)31(49)44-27(30(35)48)14-21-16-40-25-6-3-2-5-24(21)25/h2-3,5-6,8-11,16-18,26-29,40,47H,4,7,12-15H2,1H3,(H2,35,48)(H,38,41)(H,42,46)(H,43,50)(H,44,49)(H,45,51)(H4,36,37,39)/t26-,27-,28-,29-/m0/s1
AuxInfo	1/1/N:24,1,2,28,3,6,29,4,5,7,8,30,25,26,27,9,10,11,18,13,14,17,16,12,15,34,31,32,33,19,22,20,21,23,39,40,41,37,36,38,35,42,45,43,44,46,51,47,50,48,49/E:(8,9)(10,11)(36,37)/F:m/E:m/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;;;d3;s4d5;d9s12;d6s12;s7d8;d10;;;;;;;s18;s13;s14;s17;;s28;s28;s19s26;s20s25;s21s27;s22s29;d11s17;d23s30;s10s11;s9s15;s19;s23;s23;s18s33;s22s31;s21s32;s20s34;d18;d19;d20;d21;d22;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;s37;s38;s39;s39;s40;s40;s41;s41;s42;s43;s44;s45;s51;/rC:;0,1.0058,0;.868,-.4978,0;8.3481,1.26,0;7.8121,2.9101,0;.868,1.5138,0;9.3041,1.5706,0;8.7681,3.2207,0;3.2858,.5023,0;3.8458,6.8487,0;2.3062,7.3513,0;1.736,-.0012,0;7.6069,1.9313,0;2.6938,-.3125,0;1.736,1.0058,0;9.519,2.5525,0;3.2591,6.0389,0;2.4145,3.7837,0;3.8524,-3.879,0;6.0138,.3623,0;4.4177,2.4724,0;4.7025,-1.6408,0;8.5097,-4.0841,0;1.4635,3.4747,0;6.6559,1.6224,0;3.2345,-1.9769,0;3.7997,4.3746,0;6.9136,-1.974,0;6.6046,-1.0229,0;7.2226,-2.925,0;3.5435,-2.9279,0;5.7048,1.3134,0;4.1087,3.4235,0;5.6536,-1.3319,0;2.3071,6.3497,0;7.5316,-3.8761,0;3.2618,7.6608,0;2.6938,1.3169,0;3.1833,-4.6221,0;8.8187,-5.0351,0;9.1789,-3.341,0;3.1576,3.1145,0;4.4945,-2.619,0;5.3958,2.2645,0;5.3446,-.3808,0;2.6225,4.7618,0;4.8306,-4.087,0;6.9919,.1544,0;3.7485,1.7293,0;3.9594,-.9717,0;10.47,2.8615,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;8.2434,.7711,0;7.44,3.2441,0;.868,2.0138,0;9.6747,1.2349,0;8.8706,3.71,0;3.7858,.5023,0;4.3458,6.8478,0;1.9017,7.6452,0;1.309,3.9503,0;1.6179,2.9992,0;.9879,3.3202,0;6.5014,2.0979,0;6.8104,1.1468,0;2.759,-2.1314,0;3.71,-1.8224,0;3.3242,4.2201,0;4.2753,4.529,0;6.4381,-2.1285,0;7.3891,-1.8195,0;6.4502,-.5474,0;7.0802,-.8684,0;6.747,-3.0795,0;7.6981,-2.7706,0;3.0679,-3.0824,0;5.2293,1.1589,0;4.5843,3.578,0;5.8081,-1.8074,0;3.4177,8.1358,0;2.8483,1.7924,0;3.3378,-5.0977,0;2.6942,-4.5182,0;8.4841,-5.4067,0;9.3077,-5.1391,0;9.6679,-3.4449,0;9.0244,-2.8654,0;3.0537,2.6254,0;4.8661,-2.9536,0;5.7304,2.636,0;4.8555,-.2768,0;10.8416,2.5269,0;
Duplicates	CHEMBL104880_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104880_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104880_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104880_p0_t0.sdf