CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104052_p0_t0 (4177)

Formula C₃₃H₄₂N₁₂O₅

MW 686.77

InChIKey AWPSZBFASWADLU-XGMZHXRANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 92

Number_Heavy_Atoms 50

Number_Rings 4

Number_Bonds 95

Rotat_Bonds 22

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 17

HB_Donor 9

HB_Acceptor 7

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP -3.17

logP 2.4764

PSA 281.25

MR 183.105

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.33623

PM7_Total_Energy_ev -8332.14162

PM7_Electronic_Energy_ev -98607.0854

PM7_Dipole_Debye 12.11009

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.408

PM7_LUMO_Energy_ev -0.113

PM7_COSMO_Area_square_ang 613.74

PM7_COSMO_Volue_cubic_ang 824.46

PM7_Electron_Affinity_ev 0.113

PM7_Ionization_Energy_ev 8.408

PM7_Energy_Gap_ev 8.295

PM7_Global_Hardness_ev 4.1475

PM7_Global_Softness_ev 0.24110910186859555

PM7_Chemical_Potential_ev -4.2605

PM7_Electronigativity_ev 4.2605

PM7_Back_Donation_Energy_ev -1.036875

PM7_Electrophilicity_ev 2.18828936106088

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-acetamido-3-(1~{H}-imidazol-4-yl)propanoyl]amino]-3-(3-pyridyl)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(Cc3cccnc3)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)Cc1cccnc1)N

InChI 1/C33H42N12O5/c1-19(46)42-28(14-22-17-38-18-41-22)32(50)45-27(12-20-6-4-10-37-15-20)31(49)43-25(9-5-11-39-33(35)36)30(48)44-26(29(34)47)13-21-16-40-24-8-3-2-7-23(21)24/h2-4,6-8,10,15-18,25-28,40H,5,9,11-14H2,1H3,(H2,34,47)(H,38,41)(H,42,46)(H,43,49)(H,44,48)(H,45,50)(H4,35,36,39)/f/h38,42-45H,34-36H2

InChI_3D 1S/C33H42N12O5/c1-19(46)42-28(14-22-17-38-18-41-22)32(50)45-27(12-20-6-4-10-37-15-20)31(49)43-25(9-5-11-39-33(35)36)30(48)44-26(29(34)47)13-21-16-40-24-8-3-2-7-23(21)24/h2-4,6-8,10,15-18,25-28,40H,5,9,11-14H2,1H3,(H2,34,47)(H,38,41)(H,42,46)(H,43,49)(H,44,48)(H,45,50)(H4,35,36,39)/t25-,26-,27-,28-/m0/s1

AuxInfo 1/1/N:23,1,2,3,27,5,4,6,28,7,29,24,25,26,8,9,10,11,17,13,14,16,12,15,33,30,31,32,18,21,19,20,22,39,40,41,34,37,36,38,35,42,45,43,44,46,47,50,48,49/E:(35,36)/F:m/E:m/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;;;;d4;s5d8;d9s12;d6s12;d10;;;;;;;s17;s13;s14;s16;;s27;s27;s18s25;s19s24;s20s26;s21s28;d7s8;d11s16;d22s29;s10s11;s9s15;s18;s22;s22;s17s32;s21s30;s20s31;s19s33;d17;d18;d19;d20;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s37;s38;s39;s39;s40;s40;s41;s41;s42;s43;s44;s45;/rC:;0,1.0058,0;9.3035,1.5681,0;.868,-.4978,0;8.351,1.2632,0;.868,1.5138,0;9.514,2.551,0;7.8174,2.9142,0;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;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;8.772,3.2291,0;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;-.4327,-.2506,0;-.4337,1.2545,0;9.6741,1.2324,0;.8677,-.9978,0;8.2464,.7743,0;.868,2.0138,0;9.9902,2.7034,0;7.4454,3.2483,0;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;

Duplicates CHEMBL104052_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104052_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104052_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104052_p0_t0.sdf

Formula	C₃₃H₄₂N₁₂O₅
MW	686.77
InChIKey	AWPSZBFASWADLU-XGMZHXRANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	92
Number_Heavy_Atoms	50
Number_Rings	4
Number_Bonds	95
Rotat_Bonds	22
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	17
HB_Donor	9
HB_Acceptor	7
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	-3.17
logP	2.4764
PSA	281.25
MR	183.105
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.33623
PM7_Total_Energy_ev	-8332.14162
PM7_Electronic_Energy_ev	-98607.0854
PM7_Dipole_Debye	12.11009
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.408
PM7_LUMO_Energy_ev	-0.113
PM7_COSMO_Area_square_ang	613.74
PM7_COSMO_Volue_cubic_ang	824.46
PM7_Electron_Affinity_ev	0.113
PM7_Ionization_Energy_ev	8.408
PM7_Energy_Gap_ev	8.295
PM7_Global_Hardness_ev	4.1475
PM7_Global_Softness_ev	0.24110910186859555
PM7_Chemical_Potential_ev	-4.2605
PM7_Electronigativity_ev	4.2605
PM7_Back_Donation_Energy_ev	-1.036875
PM7_Electrophilicity_ev	2.18828936106088
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-acetamido-3-(1~{H}-imidazol-4-yl)propanoyl]amino]-3-(3-pyridyl)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(Cc3cccnc3)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)Cc1cccnc1)N
InChI	1/C33H42N12O5/c1-19(46)42-28(14-22-17-38-18-41-22)32(50)45-27(12-20-6-4-10-37-15-20)31(49)43-25(9-5-11-39-33(35)36)30(48)44-26(29(34)47)13-21-16-40-24-8-3-2-7-23(21)24/h2-4,6-8,10,15-18,25-28,40H,5,9,11-14H2,1H3,(H2,34,47)(H,38,41)(H,42,46)(H,43,49)(H,44,48)(H,45,50)(H4,35,36,39)/f/h38,42-45H,34-36H2
InChI_3D	1S/C33H42N12O5/c1-19(46)42-28(14-22-17-38-18-41-22)32(50)45-27(12-20-6-4-10-37-15-20)31(49)43-25(9-5-11-39-33(35)36)30(48)44-26(29(34)47)13-21-16-40-24-8-3-2-7-23(21)24/h2-4,6-8,10,15-18,25-28,40H,5,9,11-14H2,1H3,(H2,34,47)(H,38,41)(H,42,46)(H,43,49)(H,44,48)(H,45,50)(H4,35,36,39)/t25-,26-,27-,28-/m0/s1
AuxInfo	1/1/N:23,1,2,3,27,5,4,6,28,7,29,24,25,26,8,9,10,11,17,13,14,16,12,15,33,30,31,32,18,21,19,20,22,39,40,41,34,37,36,38,35,42,45,43,44,46,47,50,48,49/E:(35,36)/F:m/E:m/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;;;;d4;s5d8;d9s12;d6s12;d10;;;;;;;s17;s13;s14;s16;;s27;s27;s18s25;s19s24;s20s26;s21s28;d7s8;d11s16;d22s29;s10s11;s9s15;s18;s22;s22;s17s32;s21s30;s20s31;s19s33;d17;d18;d19;d20;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s37;s38;s39;s39;s40;s40;s41;s41;s42;s43;s44;s45;/rC:;0,1.0058,0;9.3035,1.5681,0;.868,-.4978,0;8.351,1.2632,0;.868,1.5138,0;9.514,2.551,0;7.8174,2.9142,0;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;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;8.772,3.2291,0;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;-.4327,-.2506,0;-.4337,1.2545,0;9.6741,1.2324,0;.8677,-.9978,0;8.2464,.7743,0;.868,2.0138,0;9.9902,2.7034,0;7.4454,3.2483,0;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;
Duplicates	CHEMBL104052_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104052_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104052_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104052_p0_t0.sdf