CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102818_p7 (2935)

Formula C₃₁H₅₁N₈O₈

MW 663.79

InChIKey IQWXZERGMHWTDQ-MJNGSOFDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 99

Number_Heavy_Atoms 47

Number_Rings 2

Number_Bonds 100

Rotat_Bonds 24

Unbranched_Chain 4

Chiral_Centers 6

ONatoms 16

HB_Donor 9

HB_Acceptor 8

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -1.99

logP 0.6712

PSA 288.9

MR 179.7

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -220.50595

PM7_Total_Energy_ev -8344.11398

PM7_Electronic_Energy_ev -102484.58692

PM7_Dipole_Debye 27.89499

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.62

PM7_LUMO_Energy_ev -3.756

PM7_COSMO_Area_square_ang 567.1

PM7_COSMO_Volue_cubic_ang 830.85

PM7_Electron_Affinity_ev 3.756

PM7_Ionization_Energy_ev 10.62

PM7_Energy_Gap_ev 6.864

PM7_Global_Hardness_ev 3.432

PM7_Global_Softness_ev 0.2913752913752914

PM7_Chemical_Potential_ev -7.188

PM7_Electronigativity_ev 7.188

PM7_Back_Donation_Energy_ev -0.858

PM7_Electrophilicity_ev 7.527293706293706

OPENEYE_Name (2~{S},3~{S})-2-[[(2~{R})-1-[(2~{R})-2-[[(2~{R})-2-[[(2~{S})-2-azaniumyl-5-(diaminomethyleneammonio)pentanoyl]amino]-3-(4-hydroxyphenyl)-2-methyl-propanoyl]amino]-4-methyl-pentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxy-butanoate

SMILES c1cc(ccc1CC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)[O-])C(C)O)CC(C)C)(C)NC(=O)C(CCC[NH+]=C(N)N)[NH3+])O

Canonical_SMILES CC(C[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(=O)O)[C@@H](O)C)NC(=O)[C@](NC(=O)[C@H](CCC[NH]=C(N)N)[NH3+])(Cc1ccc(cc1)O)C)C

InChI 1/C31H50N8O8/c1-17(2)15-22(27(44)39-14-6-8-23(39)26(43)37-24(18(3)40)28(45)46)36-29(47)31(4,16-19-9-11-20(41)12-10-19)38-25(42)21(32)7-5-13-35-30(33)34/h9-12,17-18,21-24,40-41H,5-8,13-16,32H2,1-4H3,(H,36,47)(H,37,43)(H,38,42)(H,45,46)(H4,33,34,35)/p+1/fC31H51N8O8/h32,35-38H,33-34H2/q+1

InChI_3D 1S/C31H51N8O8/c1-17(2)15-22(27(44)39-14-6-8-23(39)26(43)37-24(18(3)40)28(45)46)36-29(47)31(4,16-19-9-11-20(41)12-10-19)38-25(42)21(32)7-5-13-35-30(33)34/h9-12,17-18,21-24,35,40-41H,5-8,13-16,32-34H2,1-4H3,(H,36,47)(H,37,43)(H,38,42)(H,45,46)/p+1/t18-,21-,22+,23+,24-,31+/m0/s1

AuxInfo 1/1/N:17,18,19,20,22,13,23,14,1,2,3,4,25,15,24,21,29,30,5,6,27,26,16,28,9,7,8,11,10,12,31,36,34,35,32,38,37,39,33,47,45,42,40,41,44,46,43/E:(1,2)(9,10)(11,12)(33,34)(45,46)/F:m/E:m/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNN+NNNOOOOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;s13;s13;s7s14;;;;;s5;;s22;;s22;s8s24;s9s23;s11;s17s18s24;s19s28;s10s20s21;d12s25;s8s15s16;s12;s12;s27;s7s28;s10s26;s9s31;d7;d8;d9;d10;d11;s6;s11;s30;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s34;s34;s35;s35;s36;s36;s37;s38;s39;s45;s47;s32;s36;/rC:-.7536,7.8978,0;-1.6188,6.3939,0;-1.6249,8.399,0;-2.4901,6.8952,0;-.755,6.8977,0;-2.4976,7.9003,0;1.8142,1.8173,0;.4981,3.2926,0;3.1274,6.3947,0;1.13,4.6596,0;4.1799,1.4487,0;.1574,10.2562,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.6009,3.9218,0;-2.969,5.2873,0;2.9458,-.416,0;2.4955,5.0277,0;.7619,6.0251,0;1.8925,8.2588,0;2.7592,7.7602,0;-1.2355,4.2899,0;1.0257,8.7575,0;-.3687,3.7913,0;3.626,7.2615,0;3.3133,.9497,0;-2.1022,4.7886,0;3.8124,.0831,0;1.6287,5.5264,0;.1589,9.2562,0;.5008,1.5426,0;-.7094,10.7549,0;1.0226,10.7575,0;4.4928,6.7628,0;2.8142,1.8162,0;.13,4.6581,0;2.1274,6.3932,0;1.3151,2.6838,0;1.3634,3.7939,0;3.6287,5.5294,0;1.6313,3.7943,0;5.0453,.9478,0;-3.3644,8.399,0;4.1809,2.4487,0;4.3115,-.7834,0;-.3206,8.1478,0;-1.6173,5.8939,0;-1.6242,8.899,0;-2.922,6.6432,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-3.0343,4.1712,0;-2.1675,3.6725,0;-2.8503,3.4884,0;-3.2184,4.8539,0;-2.7197,5.7207,0;-3.4024,5.5366,0;2.6963,.0173,0;3.1954,-.8492,0;2.5125,-.6655,0;2.2461,4.5943,0;2.7448,5.4611,0;2.9289,4.7784,0;.5126,5.5917,0;1.0112,6.4584,0;1.6431,7.8254,0;2.1418,8.6922,0;3.0086,8.1936,0;2.5099,7.3268,0;-.9861,4.7233,0;-1.4848,3.8566,0;.7763,8.3241,0;1.275,9.1909,0;-.618,3.3579,0;3.8754,7.6949,0;2.88,.7001,0;-1.8529,5.222,0;4.2457,.3327,0;-1.1421,10.5042,0;-.7102,11.2549,0;1.0219,11.2575,0;1.456,10.5082,0;4.7422,7.1962,0;4.2435,6.3294,0;3.0647,2.249,0;-.1206,5.0907,0;1.8767,6.8258,0;-3.3651,8.899,0;4.8115,-.784,0;-.2737,9.0055,0;4.9262,6.5135,0;

Duplicates CHEMBL102818_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102818_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102818_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102818_p7.sdf

Formula	C₃₁H₅₁N₈O₈
MW	663.79
InChIKey	IQWXZERGMHWTDQ-MJNGSOFDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	99
Number_Heavy_Atoms	47
Number_Rings	2
Number_Bonds	100
Rotat_Bonds	24
Unbranched_Chain	4
Chiral_Centers	6
ONatoms	16
HB_Donor	9
HB_Acceptor	8
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-1.99
logP	0.6712
PSA	288.9
MR	179.7
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-220.50595
PM7_Total_Energy_ev	-8344.11398
PM7_Electronic_Energy_ev	-102484.58692
PM7_Dipole_Debye	27.89499
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.62
PM7_LUMO_Energy_ev	-3.756
PM7_COSMO_Area_square_ang	567.1
PM7_COSMO_Volue_cubic_ang	830.85
PM7_Electron_Affinity_ev	3.756
PM7_Ionization_Energy_ev	10.62
PM7_Energy_Gap_ev	6.864
PM7_Global_Hardness_ev	3.432
PM7_Global_Softness_ev	0.2913752913752914
PM7_Chemical_Potential_ev	-7.188
PM7_Electronigativity_ev	7.188
PM7_Back_Donation_Energy_ev	-0.858
PM7_Electrophilicity_ev	7.527293706293706
OPENEYE_Name	(2~{S},3~{S})-2-[[(2~{R})-1-[(2~{R})-2-[[(2~{R})-2-[[(2~{S})-2-azaniumyl-5-(diaminomethyleneammonio)pentanoyl]amino]-3-(4-hydroxyphenyl)-2-methyl-propanoyl]amino]-4-methyl-pentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxy-butanoate
SMILES	c1cc(ccc1CC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)[O-])C(C)O)CC(C)C)(C)NC(=O)C(CCC[NH+]=C(N)N)[NH3+])O
Canonical_SMILES	CC(C[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(=O)O)[C@@H](O)C)NC(=O)[C@](NC(=O)[C@H](CCC[NH]=C(N)N)[NH3+])(Cc1ccc(cc1)O)C)C
InChI	1/C31H50N8O8/c1-17(2)15-22(27(44)39-14-6-8-23(39)26(43)37-24(18(3)40)28(45)46)36-29(47)31(4,16-19-9-11-20(41)12-10-19)38-25(42)21(32)7-5-13-35-30(33)34/h9-12,17-18,21-24,40-41H,5-8,13-16,32H2,1-4H3,(H,36,47)(H,37,43)(H,38,42)(H,45,46)(H4,33,34,35)/p+1/fC31H51N8O8/h32,35-38H,33-34H2/q+1
InChI_3D	1S/C31H51N8O8/c1-17(2)15-22(27(44)39-14-6-8-23(39)26(43)37-24(18(3)40)28(45)46)36-29(47)31(4,16-19-9-11-20(41)12-10-19)38-25(42)21(32)7-5-13-35-30(33)34/h9-12,17-18,21-24,35,40-41H,5-8,13-16,32-34H2,1-4H3,(H,36,47)(H,37,43)(H,38,42)(H,45,46)/p+1/t18-,21-,22+,23+,24-,31+/m0/s1
AuxInfo	1/1/N:17,18,19,20,22,13,23,14,1,2,3,4,25,15,24,21,29,30,5,6,27,26,16,28,9,7,8,11,10,12,31,36,34,35,32,38,37,39,33,47,45,42,40,41,44,46,43/E:(1,2)(9,10)(11,12)(33,34)(45,46)/F:m/E:m/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNN+NNNOOOOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;s13;s13;s7s14;;;;;s5;;s22;;s22;s8s24;s9s23;s11;s17s18s24;s19s28;s10s20s21;d12s25;s8s15s16;s12;s12;s27;s7s28;s10s26;s9s31;d7;d8;d9;d10;d11;s6;s11;s30;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s34;s34;s35;s35;s36;s36;s37;s38;s39;s45;s47;s32;s36;/rC:-.7536,7.8978,0;-1.6188,6.3939,0;-1.6249,8.399,0;-2.4901,6.8952,0;-.755,6.8977,0;-2.4976,7.9003,0;1.8142,1.8173,0;.4981,3.2926,0;3.1274,6.3947,0;1.13,4.6596,0;4.1799,1.4487,0;.1574,10.2562,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.6009,3.9218,0;-2.969,5.2873,0;2.9458,-.416,0;2.4955,5.0277,0;.7619,6.0251,0;1.8925,8.2588,0;2.7592,7.7602,0;-1.2355,4.2899,0;1.0257,8.7575,0;-.3687,3.7913,0;3.626,7.2615,0;3.3133,.9497,0;-2.1022,4.7886,0;3.8124,.0831,0;1.6287,5.5264,0;.1589,9.2562,0;.5008,1.5426,0;-.7094,10.7549,0;1.0226,10.7575,0;4.4928,6.7628,0;2.8142,1.8162,0;.13,4.6581,0;2.1274,6.3932,0;1.3151,2.6838,0;1.3634,3.7939,0;3.6287,5.5294,0;1.6313,3.7943,0;5.0453,.9478,0;-3.3644,8.399,0;4.1809,2.4487,0;4.3115,-.7834,0;-.3206,8.1478,0;-1.6173,5.8939,0;-1.6242,8.899,0;-2.922,6.6432,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-3.0343,4.1712,0;-2.1675,3.6725,0;-2.8503,3.4884,0;-3.2184,4.8539,0;-2.7197,5.7207,0;-3.4024,5.5366,0;2.6963,.0173,0;3.1954,-.8492,0;2.5125,-.6655,0;2.2461,4.5943,0;2.7448,5.4611,0;2.9289,4.7784,0;.5126,5.5917,0;1.0112,6.4584,0;1.6431,7.8254,0;2.1418,8.6922,0;3.0086,8.1936,0;2.5099,7.3268,0;-.9861,4.7233,0;-1.4848,3.8566,0;.7763,8.3241,0;1.275,9.1909,0;-.618,3.3579,0;3.8754,7.6949,0;2.88,.7001,0;-1.8529,5.222,0;4.2457,.3327,0;-1.1421,10.5042,0;-.7102,11.2549,0;1.0219,11.2575,0;1.456,10.5082,0;4.7422,7.1962,0;4.2435,6.3294,0;3.0647,2.249,0;-.1206,5.0907,0;1.8767,6.8258,0;-3.3651,8.899,0;4.8115,-.784,0;-.2737,9.0055,0;4.9262,6.5135,0;
Duplicates	CHEMBL102818_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102818_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102818_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102818_p7.sdf