CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102391_p0_t0 (2541)

Formula C₃₅H₄₅N₁₁O₅

MW 699.81

InChIKey KFJXIWLXGNVXSU-PEAHCMFQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 96

Number_Heavy_Atoms 51

Number_Rings 4

Number_Bonds 99

Rotat_Bonds 23

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 16

HB_Donor 9

HB_Acceptor 6

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -1.48

logP 3.4715

PSA 268.36

MR 190.117

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.81716

PM7_Total_Energy_ev -8432.42078

PM7_Electronic_Energy_ev -106826.69455

PM7_Dipole_Debye 8.20074

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.236

PM7_LUMO_Energy_ev 0.091

PM7_COSMO_Area_square_ang 585.89

PM7_COSMO_Volue_cubic_ang 857.3

PM7_Electron_Affinity_ev -0.091

PM7_Ionization_Energy_ev 8.236

PM7_Energy_Gap_ev 8.327

PM7_Global_Hardness_ev 4.1635

PM7_Global_Softness_ev 0.24018253872943437

PM7_Chemical_Potential_ev -4.0725

PM7_Electronigativity_ev 4.0725

PM7_Back_Donation_Energy_ev -1.040875

PM7_Electrophilicity_ev 1.9917444758016092

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

SMILES c1ccc(cc1)CCC(C(=O)NC(C(=O)NC(C(=O)N)Cc2c[nH]c3c2cccc3)CCCN=C(N)N)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)CCc1ccccc1)N

InChI 1/C35H45N11O5/c1-21(47)43-30(17-24-19-39-20-42-24)34(51)45-28(14-13-22-8-3-2-4-9-22)33(50)44-27(12-7-15-40-35(37)38)32(49)46-29(31(36)48)16-23-18-41-26-11-6-5-10-25(23)26/h2-6,8-11,18-20,27-30,41H,7,12-17H2,1H3,(H2,36,48)(H,39,42)(H,43,47)(H,44,50)(H,45,51)(H,46,49)(H4,37,38,40)/f/h39,43-46H,36-38H2

InChI_3D 1S/C35H45N11O5/c1-21(47)43-30(17-24-19-39-20-42-24)34(51)45-28(14-13-22-8-3-2-4-9-22)33(50)44-27(12-7-15-40-35(37)38)32(49)46-29(31(36)48)16-23-18-41-26-11-6-5-10-25(23)26/h2-6,8-11,18-20,27-30,41H,7,12-17H2,1H3,(H2,36,48)(H,39,42)(H,43,47)(H,44,50)(H,45,51)(H,46,49)(H4,37,38,40)/t27-,28-,29-,30-/m0/s1

AuxInfo 1/1/N:24,1,3,4,2,5,29,7,8,6,9,30,25,28,31,26,27,10,11,12,18,14,15,17,13,16,35,34,32,33,19,22,21,20,23,40,41,42,38,37,39,36,43,46,45,44,47,48,51,50,49/E:(3,4)(8,9)(37,38)/F:m/E:m/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;;;d6;d7s8;d10s13;d9s13;d11;;;;;;;s18;s14;s15;s17;s25;;s29;s29;s19s26;s20s27;s21s28;s22s30;d12s17;d23s31;s11s12;s10s16;s19;s23;s23;s18s33;s22s32;s20s34;s21s35;d18;d19;d20;d21;d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s38;s39;s40;s40;s41;s41;s42;s42;s43;s44;s45;s46;/rC:10.47,2.8615,0;;9.7289,3.5328,0;10.2649,1.8827,0;0,1.0058,0;.868,-.4978,0;8.7728,3.2222,0;9.3089,1.5721,0;.868,1.5138,0;3.2858,.5023,0;3.8458,6.8487,0;2.3062,7.3513,0;1.736,-.0012,0;8.558,2.2403,0;2.6938,-.3125,0;1.736,1.0058,0;3.2591,6.0389,0;2.4145,3.7837,0;3.8524,-3.879,0;4.4177,2.4724,0;6.0138,.3623,0;4.7025,-1.6408,0;8.5097,-4.0841,0;1.4635,3.4747,0;7.6069,1.9313,0;3.2345,-1.9769,0;3.7997,4.3746,0;6.6559,1.6224,0;6.9136,-1.974,0;6.6046,-1.0229,0;7.2226,-2.925,0;3.5435,-2.9279,0;4.1087,3.4235,0;5.7048,1.3134,0;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;3.7485,1.7293,0;6.9919,.1544,0;3.9594,-.9717,0;10.9456,3.0159,0;-.4327,-.2506,0;9.8335,4.0217,0;10.637,1.5486,0;-.4337,1.2545,0;.8677,-.9978,0;8.4023,3.5579,0;9.2064,1.0827,0;.868,2.0138,0;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;7.4525,2.4069,0;7.7614,1.4558,0;2.759,-2.1314,0;3.71,-1.8224,0;3.3242,4.2201,0;4.2753,4.529,0;6.5014,2.0979,0;6.8104,1.1468,0;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;4.5843,3.578,0;5.2293,1.1589,0;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;

Duplicates CHEMBL102391_p0_t0;CHEMBL430843_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102391_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102391_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102391_p0_t0.sdf

Formula	C₃₅H₄₅N₁₁O₅
MW	699.81
InChIKey	KFJXIWLXGNVXSU-PEAHCMFQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	96
Number_Heavy_Atoms	51
Number_Rings	4
Number_Bonds	99
Rotat_Bonds	23
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	16
HB_Donor	9
HB_Acceptor	6
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-1.48
logP	3.4715
PSA	268.36
MR	190.117
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.81716
PM7_Total_Energy_ev	-8432.42078
PM7_Electronic_Energy_ev	-106826.69455
PM7_Dipole_Debye	8.20074
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.236
PM7_LUMO_Energy_ev	0.091
PM7_COSMO_Area_square_ang	585.89
PM7_COSMO_Volue_cubic_ang	857.3
PM7_Electron_Affinity_ev	-0.091
PM7_Ionization_Energy_ev	8.236
PM7_Energy_Gap_ev	8.327
PM7_Global_Hardness_ev	4.1635
PM7_Global_Softness_ev	0.24018253872943437
PM7_Chemical_Potential_ev	-4.0725
PM7_Electronigativity_ev	4.0725
PM7_Back_Donation_Energy_ev	-1.040875
PM7_Electrophilicity_ev	1.9917444758016092
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-acetamido-3-(1~{H}-imidazol-4-yl)propanoyl]amino]-4-phenyl-butanoyl]amino]-~{N}-[(1~{S})-2-amino-1-(1~{H}-indol-3-ylmethyl)-2-oxo-ethyl]-5-guanidino-pentanamide
SMILES	c1ccc(cc1)CCC(C(=O)NC(C(=O)NC(C(=O)N)Cc2c[nH]c3c2cccc3)CCCN=C(N)N)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)CCc1ccccc1)N
InChI	1/C35H45N11O5/c1-21(47)43-30(17-24-19-39-20-42-24)34(51)45-28(14-13-22-8-3-2-4-9-22)33(50)44-27(12-7-15-40-35(37)38)32(49)46-29(31(36)48)16-23-18-41-26-11-6-5-10-25(23)26/h2-6,8-11,18-20,27-30,41H,7,12-17H2,1H3,(H2,36,48)(H,39,42)(H,43,47)(H,44,50)(H,45,51)(H,46,49)(H4,37,38,40)/f/h39,43-46H,36-38H2
InChI_3D	1S/C35H45N11O5/c1-21(47)43-30(17-24-19-39-20-42-24)34(51)45-28(14-13-22-8-3-2-4-9-22)33(50)44-27(12-7-15-40-35(37)38)32(49)46-29(31(36)48)16-23-18-41-26-11-6-5-10-25(23)26/h2-6,8-11,18-20,27-30,41H,7,12-17H2,1H3,(H2,36,48)(H,39,42)(H,43,47)(H,44,50)(H,45,51)(H,46,49)(H4,37,38,40)/t27-,28-,29-,30-/m0/s1
AuxInfo	1/1/N:24,1,3,4,2,5,29,7,8,6,9,30,25,28,31,26,27,10,11,12,18,14,15,17,13,16,35,34,32,33,19,22,21,20,23,40,41,42,38,37,39,36,43,46,45,44,47,48,51,50,49/E:(3,4)(8,9)(37,38)/F:m/E:m/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;;;d6;d7s8;d10s13;d9s13;d11;;;;;;;s18;s14;s15;s17;s25;;s29;s29;s19s26;s20s27;s21s28;s22s30;d12s17;d23s31;s11s12;s10s16;s19;s23;s23;s18s33;s22s32;s20s34;s21s35;d18;d19;d20;d21;d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s38;s39;s40;s40;s41;s41;s42;s42;s43;s44;s45;s46;/rC:10.47,2.8615,0;;9.7289,3.5328,0;10.2649,1.8827,0;0,1.0058,0;.868,-.4978,0;8.7728,3.2222,0;9.3089,1.5721,0;.868,1.5138,0;3.2858,.5023,0;3.8458,6.8487,0;2.3062,7.3513,0;1.736,-.0012,0;8.558,2.2403,0;2.6938,-.3125,0;1.736,1.0058,0;3.2591,6.0389,0;2.4145,3.7837,0;3.8524,-3.879,0;4.4177,2.4724,0;6.0138,.3623,0;4.7025,-1.6408,0;8.5097,-4.0841,0;1.4635,3.4747,0;7.6069,1.9313,0;3.2345,-1.9769,0;3.7997,4.3746,0;6.6559,1.6224,0;6.9136,-1.974,0;6.6046,-1.0229,0;7.2226,-2.925,0;3.5435,-2.9279,0;4.1087,3.4235,0;5.7048,1.3134,0;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;3.7485,1.7293,0;6.9919,.1544,0;3.9594,-.9717,0;10.9456,3.0159,0;-.4327,-.2506,0;9.8335,4.0217,0;10.637,1.5486,0;-.4337,1.2545,0;.8677,-.9978,0;8.4023,3.5579,0;9.2064,1.0827,0;.868,2.0138,0;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;7.4525,2.4069,0;7.7614,1.4558,0;2.759,-2.1314,0;3.71,-1.8224,0;3.3242,4.2201,0;4.2753,4.529,0;6.5014,2.0979,0;6.8104,1.1468,0;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;4.5843,3.578,0;5.2293,1.1589,0;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;
Duplicates	CHEMBL102391_p0_t0;CHEMBL430843_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102391_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102391_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102391_p0_t0.sdf