CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193599_s0_p7_t0 (2536108)

Formula C₃₃H₅₈N₁₂O₅

MW 702.9

InChIKey OYCBWIIENMUBGP-KSEDOZGRNA-R

Entry_Date 2023-09-01

Net_Charge 4

Number_Atoms 107

Number_Heavy_Atoms 50

Number_Rings 2

Number_Bonds 108

Rotat_Bonds 27

Unbranched_Chain 5

Chiral_Centers 5

ONatoms 17

HB_Donor 8

HB_Acceptor 5

OpenEye_HB_Donors 16

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP -0.68

logP -1.0415

PSA 294.77

MR 201.299

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 718.16532

PM7_Total_Energy_ev -8482.27065

PM7_Electronic_Energy_ev -108107.46794

PM7_Dipole_Debye 50.59383

PM7_Point_Group C1

PM7_HOMO_Energy_ev -16.668

PM7_LUMO_Energy_ev 0

PM7_COSMO_Area_square_ang 618.88

PM7_COSMO_Volue_cubic_ang 888.08

PM7_Electron_Affinity_ev -0.62

PM7_Ionization_Energy_ev -2.692

PM7_Energy_Gap_ev 2.692

PM7_Global_Hardness_ev 1.346

PM7_Global_Softness_ev 0.7429420505200595

PM7_Chemical_Potential_ev -3.3495

PM7_Electronigativity_ev 3.3495

PM7_Back_Donation_Energy_ev -0.3365

PM7_Electrophilicity_ev 4.167589245913819

OPENEYE_Name [amino-[[(4~{S})-5-[[(1~{S})-1-[[(1~{S})-2-[[(1~{S})-2-amino-1-benzyl-2-oxo-ethyl]-methyl-amino]-1-(imidazol-4-ylium-4-ylmethyl)-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]amino]-4-[[(2~{S})-2,6-bis(azaniumyl)hexanoyl]amino]-5-oxo-pentyl]amino]methylene]ammonium

SMILES c1ccc(cc1)CC(C(=O)N)N(C(=O)C(C[C+]2C=NC=N2)NC(=O)C(C(C)C)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C(CCCC[NH3+])[NH3+])C

Canonical_SMILES [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N)Cc1ccccc1)C)C[C@@H]1C=NC=N1)C(C)C)CCCNC(=[NH2])N)[NH3+]

InChI 1/C33H52N12O5/c1-20(2)27(44-30(48)24(13-9-15-40-33(37)38)42-29(47)23(35)12-7-8-14-34)31(49)43-25(17-22-18-39-19-41-22)32(50)45(3)26(28(36)46)16-21-10-5-4-6-11-21/h4-6,10-11,18-20,23-27H,7-9,12-17,34-35H2,1-3H3,(H8-,36,37,38,40,42,43,44,46,47,48,49)/p+4/fC33H56N12O5/h34-35,40,42-44H,36-38H2/q+4

InChI_3D 1S/C33H55N12O5/c1-20(2)27(44-30(48)24(13-9-15-40-33(37)38)42-29(47)23(35)12-7-8-14-34)31(49)43-25(17-22-18-39-19-41-22)32(50)45(3)26(28(36)46)16-21-10-5-4-6-11-21/h4-6,10-11,18-20,22-27,40H,7-9,12-17,34-35,37-38H2,1-3H3,(H2,36,46)(H,42,47)(H,43,49)(H,44,48)/p+2/t22-,23+,24+,25+,26+,27+/m1/s1

AuxInfo 1/6/N:16,17,18,1,2,3,21,22,23,4,5,24,25,26,27,19,20,7,8,33,6,9,29,30,32,28,31,10,11,12,13,14,15,39,40,37,35,38,36,44,34,41,43,42,45,46,47,48,49,50/E:(1,2)(5,6)(10,11)(37,38)/F:m/E:m/CRV:22+1,46-1/rA:106cCCCCCCCCC+CCCCCCCCCCCCCCCCCCCCCCCCNN+NNNN+N+NNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;;;;;;;;;;s6;s9;;s21;;s21;s23;s22;s23;s10s19;s11s24;s12s25;s13;s14s20;s16s17s31;d8s9;d15;d7s8;s10;s15;s26;s29;s11s30;s12s31;s13s32;s15s27;s14s18s28;d10;d11;d12;d13;d14;s1;s2;s3;s4;s5;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s32;s33;s35;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s43;s44;s35;s39;s40;/rC:3.7476,3.316,0;3.5421,4.2947,0;3.0066,2.6445,0;2.586,4.605,0;2.0505,2.9547,0;1.8353,3.9366,0;;1.3131,.9519,0;-.3065,.9519,0;.2416,5.505,0;-2.5384,7.8433,0;-2.4863,5.198,0;-2.8219,3.7299,0;-1.3538,3.3944,0;-6.1907,8.3619,0;-5.0329,3.3961,0;-5.6754,4.6559,0;.2937,2.8598,0;.8841,4.2452,0;-1.9711,1.492,0;-.3274,8.1772,0;.6237,7.8685,0;-4.08,6.7665,0;-1.2786,8.4858,0;-3.1289,6.4579,0;1.5749,7.5599,0;-5.0312,7.0752,0;-.067,4.5539,0;-2.2298,8.7945,0;-2.1777,6.1492,0;-3.773,4.0386,0;-1.6624,2.4432,0;-4.7242,4.3472,0;.5007,1.5426,0;-7.1418,8.6705,0;1.0014,0,0;-.4278,6.2479,0;-5.4478,9.0313,0;2.5261,7.2512,0;-3.181,9.1031,0;-1.869,7.1004,0;-3.4644,4.9898,0;-2.6136,2.7519,0;-5.9824,7.3838,0;-.3757,3.6027,0;1.2197,5.7133,0;-3.5165,7.635,0;-1.8169,4.4552,0;-2.079,4.3993,0;-2.0232,4.1373,0;4.2231,3.1617,0;3.914,4.6289,0;3.1114,2.1556,0;2.4833,5.0943,0;1.68,2.6189,0;-.2944,-.4041,0;1.7888,1.1058,0;-4.5573,3.2417,0;-5.5085,3.5504,0;-5.1872,2.9205,0;-5.5211,5.1315,0;-5.8297,4.1803,0;-6.151,4.8102,0;-.0777,2.5251,0;.6652,3.1945,0;.6284,2.4883,0;1.0385,4.7208,0;.7298,3.7696,0;-2.1254,1.0165,0;-2.4466,1.6464,0;-.1731,8.6527,0;-.4818,7.7016,0;.7781,8.3441,0;.4694,7.3929,0;-3.9257,7.2421,0;-4.2344,6.2909,0;-1.1243,8.9614,0;-1.4329,8.0102,0;-2.9745,6.9335,0;-3.2832,5.9823,0;1.7292,8.0354,0;1.4206,7.0843,0;-4.8769,7.5508,0;-5.1855,6.5996,0;-.5426,4.7082,0;-2.0755,9.27,0;-1.7021,5.9949,0;-3.9274,3.563,0;-1.1868,2.2889,0;-4.5699,4.8228,0;-7.5133,8.3358,0;-.9168,6.1438,0;-.2735,6.7235,0;-5.5519,9.5203,0;-4.9722,8.877,0;2.6804,7.7268,0;2.3718,6.7756,0;-3.0266,9.5787,0;-3.3353,8.6275,0;-1.38,7.2045,0;-3.7991,5.3612,0;-2.985,2.4172,0;-6.3538,7.0491,0;-7.246,9.1596,0;3.0017,7.0969,0;-3.6566,9.2574,0;

Duplicates CHEMBL5193599_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193599_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193599_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193599_s0_p7_t0.sdf

Formula	C₃₃H₅₈N₁₂O₅
MW	702.9
InChIKey	OYCBWIIENMUBGP-KSEDOZGRNA-R
Entry_Date	2023-09-01
Net_Charge	4
Number_Atoms	107
Number_Heavy_Atoms	50
Number_Rings	2
Number_Bonds	108
Rotat_Bonds	27
Unbranched_Chain	5
Chiral_Centers	5
ONatoms	17
HB_Donor	8
HB_Acceptor	5
OpenEye_HB_Donors	16
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	-0.68
logP	-1.0415
PSA	294.77
MR	201.299
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	718.16532
PM7_Total_Energy_ev	-8482.27065
PM7_Electronic_Energy_ev	-108107.46794
PM7_Dipole_Debye	50.59383
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-16.668
PM7_LUMO_Energy_ev	0
PM7_COSMO_Area_square_ang	618.88
PM7_COSMO_Volue_cubic_ang	888.08
PM7_Electron_Affinity_ev	-0.62
PM7_Ionization_Energy_ev	-2.692
PM7_Energy_Gap_ev	2.692
PM7_Global_Hardness_ev	1.346
PM7_Global_Softness_ev	0.7429420505200595
PM7_Chemical_Potential_ev	-3.3495
PM7_Electronigativity_ev	3.3495
PM7_Back_Donation_Energy_ev	-0.3365
PM7_Electrophilicity_ev	4.167589245913819
OPENEYE_Name	[amino-[[(4~{S})-5-[[(1~{S})-1-[[(1~{S})-2-[[(1~{S})-2-amino-1-benzyl-2-oxo-ethyl]-methyl-amino]-1-(imidazol-4-ylium-4-ylmethyl)-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]amino]-4-[[(2~{S})-2,6-bis(azaniumyl)hexanoyl]amino]-5-oxo-pentyl]amino]methylene]ammonium
SMILES	c1ccc(cc1)CC(C(=O)N)N(C(=O)C(C[C+]2C=NC=N2)NC(=O)C(C(C)C)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C(CCCC[NH3+])[NH3+])C
Canonical_SMILES	[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N)Cc1ccccc1)C)C[C@@H]1C=NC=N1)C(C)C)CCCNC(=[NH2])N)[NH3+]
InChI	1/C33H52N12O5/c1-20(2)27(44-30(48)24(13-9-15-40-33(37)38)42-29(47)23(35)12-7-8-14-34)31(49)43-25(17-22-18-39-19-41-22)32(50)45(3)26(28(36)46)16-21-10-5-4-6-11-21/h4-6,10-11,18-20,23-27H,7-9,12-17,34-35H2,1-3H3,(H8-,36,37,38,40,42,43,44,46,47,48,49)/p+4/fC33H56N12O5/h34-35,40,42-44H,36-38H2/q+4
InChI_3D	1S/C33H55N12O5/c1-20(2)27(44-30(48)24(13-9-15-40-33(37)38)42-29(47)23(35)12-7-8-14-34)31(49)43-25(17-22-18-39-19-41-22)32(50)45(3)26(28(36)46)16-21-10-5-4-6-11-21/h4-6,10-11,18-20,22-27,40H,7-9,12-17,34-35,37-38H2,1-3H3,(H2,36,46)(H,42,47)(H,43,49)(H,44,48)/p+2/t22-,23+,24+,25+,26+,27+/m1/s1
AuxInfo	1/6/N:16,17,18,1,2,3,21,22,23,4,5,24,25,26,27,19,20,7,8,33,6,9,29,30,32,28,31,10,11,12,13,14,15,39,40,37,35,38,36,44,34,41,43,42,45,46,47,48,49,50/E:(1,2)(5,6)(10,11)(37,38)/F:m/E:m/CRV:22+1,46-1/rA:106cCCCCCCCCC+CCCCCCCCCCCCCCCCCCCCCCCCNN+NNNN+N+NNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;;;;;;;;;;s6;s9;;s21;;s21;s23;s22;s23;s10s19;s11s24;s12s25;s13;s14s20;s16s17s31;d8s9;d15;d7s8;s10;s15;s26;s29;s11s30;s12s31;s13s32;s15s27;s14s18s28;d10;d11;d12;d13;d14;s1;s2;s3;s4;s5;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s32;s33;s35;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s43;s44;s35;s39;s40;/rC:3.7476,3.316,0;3.5421,4.2947,0;3.0066,2.6445,0;2.586,4.605,0;2.0505,2.9547,0;1.8353,3.9366,0;;1.3131,.9519,0;-.3065,.9519,0;.2416,5.505,0;-2.5384,7.8433,0;-2.4863,5.198,0;-2.8219,3.7299,0;-1.3538,3.3944,0;-6.1907,8.3619,0;-5.0329,3.3961,0;-5.6754,4.6559,0;.2937,2.8598,0;.8841,4.2452,0;-1.9711,1.492,0;-.3274,8.1772,0;.6237,7.8685,0;-4.08,6.7665,0;-1.2786,8.4858,0;-3.1289,6.4579,0;1.5749,7.5599,0;-5.0312,7.0752,0;-.067,4.5539,0;-2.2298,8.7945,0;-2.1777,6.1492,0;-3.773,4.0386,0;-1.6624,2.4432,0;-4.7242,4.3472,0;.5007,1.5426,0;-7.1418,8.6705,0;1.0014,0,0;-.4278,6.2479,0;-5.4478,9.0313,0;2.5261,7.2512,0;-3.181,9.1031,0;-1.869,7.1004,0;-3.4644,4.9898,0;-2.6136,2.7519,0;-5.9824,7.3838,0;-.3757,3.6027,0;1.2197,5.7133,0;-3.5165,7.635,0;-1.8169,4.4552,0;-2.079,4.3993,0;-2.0232,4.1373,0;4.2231,3.1617,0;3.914,4.6289,0;3.1114,2.1556,0;2.4833,5.0943,0;1.68,2.6189,0;-.2944,-.4041,0;1.7888,1.1058,0;-4.5573,3.2417,0;-5.5085,3.5504,0;-5.1872,2.9205,0;-5.5211,5.1315,0;-5.8297,4.1803,0;-6.151,4.8102,0;-.0777,2.5251,0;.6652,3.1945,0;.6284,2.4883,0;1.0385,4.7208,0;.7298,3.7696,0;-2.1254,1.0165,0;-2.4466,1.6464,0;-.1731,8.6527,0;-.4818,7.7016,0;.7781,8.3441,0;.4694,7.3929,0;-3.9257,7.2421,0;-4.2344,6.2909,0;-1.1243,8.9614,0;-1.4329,8.0102,0;-2.9745,6.9335,0;-3.2832,5.9823,0;1.7292,8.0354,0;1.4206,7.0843,0;-4.8769,7.5508,0;-5.1855,6.5996,0;-.5426,4.7082,0;-2.0755,9.27,0;-1.7021,5.9949,0;-3.9274,3.563,0;-1.1868,2.2889,0;-4.5699,4.8228,0;-7.5133,8.3358,0;-.9168,6.1438,0;-.2735,6.7235,0;-5.5519,9.5203,0;-4.9722,8.877,0;2.6804,7.7268,0;2.3718,6.7756,0;-3.0266,9.5787,0;-3.3353,8.6275,0;-1.38,7.2045,0;-3.7991,5.3612,0;-2.985,2.4172,0;-6.3538,7.0491,0;-7.246,9.1596,0;3.0017,7.0969,0;-3.6566,9.2574,0;
Duplicates	CHEMBL5193599_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193599_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193599_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193599_s0_p7_t0.sdf