CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102818_p0 (2934)

Formula C₃₁H₅₀N₈O₈

MW 662.79

InChIKey IQWXZERGMHWTDQ-UZMMYRRZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 97

Number_Heavy_Atoms 47

Number_Rings 2

Number_Bonds 98

Rotat_Bonds 24

Unbranched_Chain 4

Chiral_Centers 6

ONatoms 16

HB_Donor 9

HB_Acceptor 8

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -2.36

logP 1.8741

PSA 275.79

MR 177.48

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -349.43617

PM7_Total_Energy_ev -8337.02492

PM7_Electronic_Energy_ev -95022.27021

PM7_Dipole_Debye 10.4383

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.751

PM7_LUMO_Energy_ev 0.404

PM7_COSMO_Area_square_ang 620.19

PM7_COSMO_Volue_cubic_ang 830.67

PM7_Electron_Affinity_ev -0.404

PM7_Ionization_Energy_ev 8.751

PM7_Energy_Gap_ev 9.155

PM7_Global_Hardness_ev 4.5775

PM7_Global_Softness_ev 0.2184598580010923

PM7_Chemical_Potential_ev -4.1735

PM7_Electronigativity_ev 4.1735

PM7_Back_Donation_Energy_ev -1.144375

PM7_Electrophilicity_ev 1.9025780720917531

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

SMILES c1cc(ccc1CC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)O)C(C)O)CC(C)C)(C)NC(=O)C(CCCN=C(N)N)N)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](CCCN=C(N)N)N)(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)/f/h36-38,45H,33-34H2

InChI_3D 1S/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)/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:17,18,19,20,22,13,23,14,1,2,3,4,25,15,24,21,29,30,5,6,27,26,16,28,9,7,8,11,10,12,31,36,34,35,32,38,37,39,33,47,45,42,40,41,46,44,43/E:(1,2)(9,10)(11,12)(33,34)/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s46;s47;/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;6.6207,10.7302,0;;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;4.6234,8.9951,0;4.1247,8.1283,0;-1.2355,4.2899,0;5.1221,9.8619,0;-.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;5.6207,10.7286,0;.5008,1.5426,0;7.1194,11.597,0;7.1221,9.8649,0;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;4.19,9.2444,0;5.0568,8.7457,0;4.5581,7.8789,0;3.6913,8.3776,0;-.9861,4.7233,0;-1.4848,3.8566,0;4.6887,10.1112,0;5.5555,9.6125,0;-.618,3.3579,0;3.1926,7.5108,0;2.88,.7001,0;-1.8529,5.222,0;4.2457,.3327,0;6.8688,12.0296,0;7.6194,11.5977,0;7.6221,9.8657,0;6.8727,9.4315,0;4.9255,7.0135,0;4.4936,6.2628,0;3.0647,2.249,0;-.1206,5.0907,0;1.8767,6.8258,0;-3.3651,8.899,0;4.6142,2.6983,0;4.8115,-.784,0;

Duplicates CHEMBL102818_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102818_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102818_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102818_p0.sdf

Formula	C₃₁H₅₀N₈O₈
MW	662.79
InChIKey	IQWXZERGMHWTDQ-UZMMYRRZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	97
Number_Heavy_Atoms	47
Number_Rings	2
Number_Bonds	98
Rotat_Bonds	24
Unbranched_Chain	4
Chiral_Centers	6
ONatoms	16
HB_Donor	9
HB_Acceptor	8
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-2.36
logP	1.8741
PSA	275.79
MR	177.48
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-349.43617
PM7_Total_Energy_ev	-8337.02492
PM7_Electronic_Energy_ev	-95022.27021
PM7_Dipole_Debye	10.4383
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.751
PM7_LUMO_Energy_ev	0.404
PM7_COSMO_Area_square_ang	620.19
PM7_COSMO_Volue_cubic_ang	830.67
PM7_Electron_Affinity_ev	-0.404
PM7_Ionization_Energy_ev	8.751
PM7_Energy_Gap_ev	9.155
PM7_Global_Hardness_ev	4.5775
PM7_Global_Softness_ev	0.2184598580010923
PM7_Chemical_Potential_ev	-4.1735
PM7_Electronigativity_ev	4.1735
PM7_Back_Donation_Energy_ev	-1.144375
PM7_Electrophilicity_ev	1.9025780720917531
OPENEYE_Name	(2~{S},3~{S})-2-[[(2~{R})-1-[(2~{R})-2-[[(2~{R})-2-[[(2~{S})-2-amino-5-guanidino-pentanoyl]amino]-3-(4-hydroxyphenyl)-2-methyl-propanoyl]amino]-4-methyl-pentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxy-butanoic acid
SMILES	c1cc(ccc1CC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)O)C(C)O)CC(C)C)(C)NC(=O)C(CCCN=C(N)N)N)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](CCCN=C(N)N)N)(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)/f/h36-38,45H,33-34H2
InChI_3D	1S/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)/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:17,18,19,20,22,13,23,14,1,2,3,4,25,15,24,21,29,30,5,6,27,26,16,28,9,7,8,11,10,12,31,36,34,35,32,38,37,39,33,47,45,42,40,41,46,44,43/E:(1,2)(9,10)(11,12)(33,34)/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s46;s47;/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;6.6207,10.7302,0;;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;4.6234,8.9951,0;4.1247,8.1283,0;-1.2355,4.2899,0;5.1221,9.8619,0;-.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;5.6207,10.7286,0;.5008,1.5426,0;7.1194,11.597,0;7.1221,9.8649,0;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;4.19,9.2444,0;5.0568,8.7457,0;4.5581,7.8789,0;3.6913,8.3776,0;-.9861,4.7233,0;-1.4848,3.8566,0;4.6887,10.1112,0;5.5555,9.6125,0;-.618,3.3579,0;3.1926,7.5108,0;2.88,.7001,0;-1.8529,5.222,0;4.2457,.3327,0;6.8688,12.0296,0;7.6194,11.5977,0;7.6221,9.8657,0;6.8727,9.4315,0;4.9255,7.0135,0;4.4936,6.2628,0;3.0647,2.249,0;-.1206,5.0907,0;1.8767,6.8258,0;-3.3651,8.899,0;4.6142,2.6983,0;4.8115,-.784,0;
Duplicates	CHEMBL102818_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102818_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102818_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102818_p0.sdf