CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103177 (3285)

Formula C₃₀H₅₃N₅O₈

MW 611.78

InChIKey XWGCZIYIQOQUJD-USJXFPNHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 96

Number_Heavy_Atoms 43

Number_Rings 1

Number_Bonds 96

Rotat_Bonds 25

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 13

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 1.15

logP 2.435

PSA 194.24

MR 165.901

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -430.65466

PM7_Total_Energy_ev -7697.948

PM7_Electronic_Energy_ev -86298.6604

PM7_Dipole_Debye 0.38488

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.246

PM7_LUMO_Energy_ev 0.645

PM7_COSMO_Area_square_ang 617.97

PM7_COSMO_Volue_cubic_ang 795.99

PM7_Electron_Affinity_ev -0.645

PM7_Ionization_Energy_ev 9.246

PM7_Energy_Gap_ev 9.891

PM7_Global_Hardness_ev 4.9455

PM7_Global_Softness_ev 0.20220402386007483

PM7_Chemical_Potential_ev -4.3005

PM7_Electronigativity_ev 4.3005

PM7_Back_Donation_Energy_ev -1.236375

PM7_Electrophilicity_ev 1.8698109645131937

OPENEYE_Name (3~{S})-3-[[(2~{S})-2-[[(2~{S})-2-(2-ethylbutanoylamino)-3,3-dimethyl-butanoyl]amino]-4-oxo-4-pyrrolidin-1-yl-butanoyl]amino]-4-[[(1~{S})-1-(hydroxymethyl)-3-methyl-butyl]amino]-4-oxo-butanoic acid

SMILES C(=O)(CC(C(=O)NC(C(=O)NC(CC(C)C)CO)CC(=O)O)NC(=O)C(C(C)(C)C)NC(=O)C(CC)CC)N1CCCC1

Canonical_SMILES OC[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)(C)C)NC(=O)C(CC)CC)CC(=O)N1CCCC1)CC(=O)O)CC(C)C

InChI 1/C30H53N5O8/c1-8-19(9-2)26(40)34-25(30(5,6)7)29(43)33-21(15-23(37)35-12-10-11-13-35)28(42)32-22(16-24(38)39)27(41)31-20(17-36)14-18(3)4/h18-22,25,36H,8-17H2,1-7H3,(H,31,41)(H,32,42)(H,33,43)(H,34,40)(H,38,39)/f/h31-34,38H

InChI_3D 1S/C30H53N5O8/c1-8-19(9-2)26(40)34-25(30(5,6)7)29(43)33-21(15-23(37)35-12-10-11-13-35)28(42)32-22(16-24(38)39)27(41)31-20(17-36)14-18(3)4/h18-22,25,36H,8-17H2,1-7H3,(H,31,41)(H,32,42)(H,33,43)(H,34,40)(H,38,39)/t20-,21-,22-,25+/m0/s1

AuxInfo 1/1/N:11,12,13,14,15,16,17,20,21,7,8,9,10,22,18,19,23,28,24,29,25,27,1,6,26,2,5,3,4,30,35,34,33,32,31,43,36,41,42,37,40,38,39/E:(1,2)(3,4)(5,6,7)(8,9)(10,11)(12,13)(38,39)/F:11,12,13,14,15,16,17,20,21,7,8,9,10,22,18,19,23,28,24,29,25,27,1,6,26,2,5,3,4,30,35,34,33,32,31,43,36,42,41,37,40,38,39/E:(1,2)(3,4)(5,6,7)(8,9)(10,11)(12,13)/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;;;;;;;;s1;s6;s11;s12;;;s2s20s21;s3s18;s4;s5s19;s13s14s22;s22s23;s15s16s17s26;s1s9s10;s2s26;s4s25;s3s27;s5s29;d1;d2;d3;d4;d5;d6;s6;s23;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s29;s32;s33;s34;s35;s42;s43;/rC:.4993,2.5426,0;.9938,6.1414,0;-2.1011,4.0386,0;-1.237,5.272,0;-3.4681,4.6705,0;-3.3375,6.9028,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2287,4.2773,0;2.8579,7.3763,0;-7.199,3.9328,0;-7.5671,5.2982,0;.2591,7.8724,0;-1.1064,7.5043,0;.6272,6.5069,0;-.3675,3.0413,0;-2.4707,6.4041,0;1.3619,4.776,0;2.3592,6.5095,0;-5.8336,4.3009,0;-5.4654,2.9354,0;1.8606,5.6428,0;-1.2343,3.54,0;-.7383,6.1388,0;-2.9694,5.5373,0;-6.7003,4.7995,0;-4.9668,3.8022,0;-.2396,7.0056,0;.5008,1.5426,0;.1285,5.6401,0;-.7356,4.4067,0;-2.1026,5.0386,0;-4.4681,4.669,0;1.3645,3.0439,0;.9922,7.1414,0;-2.9664,3.5373,0;-2.237,5.2705,0;-2.9668,3.8053,0;-3.3391,7.9028,0;-4.2028,6.4014,0;-5.9641,2.0686,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;1.9793,3.8439,0;2.478,4.7107,0;2.6621,4.028,0;3.2913,7.127,0;2.4245,7.6257,0;3.1072,7.8097,0;-7.6324,4.1821,0;-6.7656,3.6834,0;-7.4484,3.4994,0;-7.8165,4.8648,0;-7.3178,5.7316,0;-8.0005,5.5476,0;.6925,7.623,0;-.1743,8.1217,0;.5084,8.3058,0;-.8571,7.9376,0;-1.3557,7.0709,0;-1.5398,7.7536,0;.3778,6.0735,0;.8765,6.9403,0;1.0606,6.2576,0;-.1182,3.4747,0;-.6169,2.6079,0;-2.0373,6.1548,0;-2.2214,6.8375,0;.9285,5.0253,0;1.1125,4.3426,0;1.9258,6.7589,0;2.7926,6.2602,0;-5.5842,4.7343,0;-6.0829,3.8675,0;-5.8988,3.1847,0;-5.032,2.6861,0;2.294,5.3934,0;-1.4836,3.1066,0;-1.1717,6.3881,0;-3.4028,5.7866,0;-6.451,5.2329,0;-4.5334,3.5529,0;.1293,5.1401,0;-.2356,4.4075,0;-1.67,5.2893,0;-4.7187,5.1016,0;-4.6362,6.6508,0;-6.4641,2.0679,0;

Duplicates CHEMBL103177

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103177.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103177.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103177.sdf

Formula	C₃₀H₅₃N₅O₈
MW	611.78
InChIKey	XWGCZIYIQOQUJD-USJXFPNHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	96
Number_Heavy_Atoms	43
Number_Rings	1
Number_Bonds	96
Rotat_Bonds	25
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	13
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	1.15
logP	2.435
PSA	194.24
MR	165.901
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-430.65466
PM7_Total_Energy_ev	-7697.948
PM7_Electronic_Energy_ev	-86298.6604
PM7_Dipole_Debye	0.38488
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.246
PM7_LUMO_Energy_ev	0.645
PM7_COSMO_Area_square_ang	617.97
PM7_COSMO_Volue_cubic_ang	795.99
PM7_Electron_Affinity_ev	-0.645
PM7_Ionization_Energy_ev	9.246
PM7_Energy_Gap_ev	9.891
PM7_Global_Hardness_ev	4.9455
PM7_Global_Softness_ev	0.20220402386007483
PM7_Chemical_Potential_ev	-4.3005
PM7_Electronigativity_ev	4.3005
PM7_Back_Donation_Energy_ev	-1.236375
PM7_Electrophilicity_ev	1.8698109645131937
OPENEYE_Name	(3~{S})-3-[[(2~{S})-2-[[(2~{S})-2-(2-ethylbutanoylamino)-3,3-dimethyl-butanoyl]amino]-4-oxo-4-pyrrolidin-1-yl-butanoyl]amino]-4-[[(1~{S})-1-(hydroxymethyl)-3-methyl-butyl]amino]-4-oxo-butanoic acid
SMILES	C(=O)(CC(C(=O)NC(C(=O)NC(CC(C)C)CO)CC(=O)O)NC(=O)C(C(C)(C)C)NC(=O)C(CC)CC)N1CCCC1
Canonical_SMILES	OC[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)(C)C)NC(=O)C(CC)CC)CC(=O)N1CCCC1)CC(=O)O)CC(C)C
InChI	1/C30H53N5O8/c1-8-19(9-2)26(40)34-25(30(5,6)7)29(43)33-21(15-23(37)35-12-10-11-13-35)28(42)32-22(16-24(38)39)27(41)31-20(17-36)14-18(3)4/h18-22,25,36H,8-17H2,1-7H3,(H,31,41)(H,32,42)(H,33,43)(H,34,40)(H,38,39)/f/h31-34,38H
InChI_3D	1S/C30H53N5O8/c1-8-19(9-2)26(40)34-25(30(5,6)7)29(43)33-21(15-23(37)35-12-10-11-13-35)28(42)32-22(16-24(38)39)27(41)31-20(17-36)14-18(3)4/h18-22,25,36H,8-17H2,1-7H3,(H,31,41)(H,32,42)(H,33,43)(H,34,40)(H,38,39)/t20-,21-,22-,25+/m0/s1
AuxInfo	1/1/N:11,12,13,14,15,16,17,20,21,7,8,9,10,22,18,19,23,28,24,29,25,27,1,6,26,2,5,3,4,30,35,34,33,32,31,43,36,41,42,37,40,38,39/E:(1,2)(3,4)(5,6,7)(8,9)(10,11)(12,13)(38,39)/F:11,12,13,14,15,16,17,20,21,7,8,9,10,22,18,19,23,28,24,29,25,27,1,6,26,2,5,3,4,30,35,34,33,32,31,43,36,42,41,37,40,38,39/E:(1,2)(3,4)(5,6,7)(8,9)(10,11)(12,13)/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;;;;;;;;s1;s6;s11;s12;;;s2s20s21;s3s18;s4;s5s19;s13s14s22;s22s23;s15s16s17s26;s1s9s10;s2s26;s4s25;s3s27;s5s29;d1;d2;d3;d4;d5;d6;s6;s23;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s29;s32;s33;s34;s35;s42;s43;/rC:.4993,2.5426,0;.9938,6.1414,0;-2.1011,4.0386,0;-1.237,5.272,0;-3.4681,4.6705,0;-3.3375,6.9028,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2287,4.2773,0;2.8579,7.3763,0;-7.199,3.9328,0;-7.5671,5.2982,0;.2591,7.8724,0;-1.1064,7.5043,0;.6272,6.5069,0;-.3675,3.0413,0;-2.4707,6.4041,0;1.3619,4.776,0;2.3592,6.5095,0;-5.8336,4.3009,0;-5.4654,2.9354,0;1.8606,5.6428,0;-1.2343,3.54,0;-.7383,6.1388,0;-2.9694,5.5373,0;-6.7003,4.7995,0;-4.9668,3.8022,0;-.2396,7.0056,0;.5008,1.5426,0;.1285,5.6401,0;-.7356,4.4067,0;-2.1026,5.0386,0;-4.4681,4.669,0;1.3645,3.0439,0;.9922,7.1414,0;-2.9664,3.5373,0;-2.237,5.2705,0;-2.9668,3.8053,0;-3.3391,7.9028,0;-4.2028,6.4014,0;-5.9641,2.0686,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;1.9793,3.8439,0;2.478,4.7107,0;2.6621,4.028,0;3.2913,7.127,0;2.4245,7.6257,0;3.1072,7.8097,0;-7.6324,4.1821,0;-6.7656,3.6834,0;-7.4484,3.4994,0;-7.8165,4.8648,0;-7.3178,5.7316,0;-8.0005,5.5476,0;.6925,7.623,0;-.1743,8.1217,0;.5084,8.3058,0;-.8571,7.9376,0;-1.3557,7.0709,0;-1.5398,7.7536,0;.3778,6.0735,0;.8765,6.9403,0;1.0606,6.2576,0;-.1182,3.4747,0;-.6169,2.6079,0;-2.0373,6.1548,0;-2.2214,6.8375,0;.9285,5.0253,0;1.1125,4.3426,0;1.9258,6.7589,0;2.7926,6.2602,0;-5.5842,4.7343,0;-6.0829,3.8675,0;-5.8988,3.1847,0;-5.032,2.6861,0;2.294,5.3934,0;-1.4836,3.1066,0;-1.1717,6.3881,0;-3.4028,5.7866,0;-6.451,5.2329,0;-4.5334,3.5529,0;.1293,5.1401,0;-.2356,4.4075,0;-1.67,5.2893,0;-4.7187,5.1016,0;-4.6362,6.6508,0;-6.4641,2.0679,0;
Duplicates	CHEMBL103177
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103177.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103177.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103177.sdf