CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103136 (3236)

Formula C₂₇H₄₇N₅O₉

MW 585.7

InChIKey RMVVWOTUPFGMMQ-CIEWFOOCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 88

Number_Heavy_Atoms 41

Number_Rings 1

Number_Bonds 88

Rotat_Bonds 25

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 14

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -1.15

logP 0.3812

PSA 214.47

MR 152.642

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -442.43304

PM7_Total_Energy_ev -7542.82832

PM7_Electronic_Energy_ev -79531.23052

PM7_Dipole_Debye 8.43081

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.165

PM7_LUMO_Energy_ev 0.466

PM7_COSMO_Area_square_ang 584.87

PM7_COSMO_Volue_cubic_ang 751.85

PM7_Electron_Affinity_ev -0.466

PM7_Ionization_Energy_ev 9.165

PM7_Energy_Gap_ev 9.631

PM7_Global_Hardness_ev 4.8155

PM7_Global_Softness_ev 0.20766275568476794

PM7_Chemical_Potential_ev -4.3495

PM7_Electronigativity_ev 4.3495

PM7_Back_Donation_Energy_ev -1.203875

PM7_Electrophilicity_ev 1.9642976066867408

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-[[2-hydroxy-1-(hydroxymethyl)ethyl]amino]-4-oxo-butanoic acid

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

Canonical_SMILES OCC(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)CO

InChI 1/C27H47N5O9/c1-6-16(7-2)23(38)31-22(27(3,4)5)26(41)30-18(12-20(35)32-10-8-9-11-32)25(40)29-19(13-21(36)37)24(39)28-17(14-33)15-34/h16-19,22,33-34H,6-15H2,1-5H3,(H,28,39)(H,29,40)(H,30,41)(H,31,38)(H,36,37)/f/h28-31,36H

InChI_3D 1S/C27H47N5O9/c1-6-16(7-2)23(38)31-22(27(3,4)5)26(41)30-18(12-20(35)32-10-8-9-11-32)25(40)29-19(13-21(36)37)24(39)28-17(14-33)15-34/h16-19,22,33-34H,6-15H2,1-5H3,(H,28,39)(H,29,40)(H,30,41)(H,31,38)(H,36,37)/t18-,19-,22+/m0/s1

AuxInfo 1/1/N:11,12,13,14,15,18,19,7,8,9,10,16,17,20,21,22,26,23,25,1,6,24,2,5,3,4,27,32,31,30,29,28,40,41,33,38,39,34,37,35,36/E:(1,2)(3,4,5)(6,7)(8,9)(10,11)(14,15)(33,34)(36,37)/F:11,12,13,14,15,18,19,7,8,9,10,16,17,20,21,22,26,23,25,1,6,24,2,5,3,4,27,32,31,30,29,28,40,41,33,39,38,34,37,35,36/E:(1,2)(3,4,5)(6,7)(8,9)(10,11)(14,15)(33,34)/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;;;;;;s1;s6;s11;s12;;;s2s18s19;s3s16;s4;s5s17;s20s21;s13s14s15s24;s1s9s10;s2s24;s4s23;s3s25;s5s26;d1;d2;d3;d4;d5;d6;s6;s20;s21;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;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s29;s30;s31;s32;s39;s40;s41;/rC:.4993,2.5426,0;5.0962,3.3176,0;3.0951,4.0466,0;3.7311,2.6815,0;1.7281,4.6785,0;3.2241,7.2788,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;4.9588,5.5494,0;7.6919,4.8215,0;5.2351,.0857,0;3.8685,.4497,0;5.599,1.4523,0;1.3645,3.0439,0;2.7254,6.412,0;5.4601,4.6842,0;6.8267,4.3202,0;-.2746,6.4074,0;-.6385,5.0409,0;5.9614,3.8189,0;2.2298,3.5452,0;4.2324,1.8163,0;2.2267,5.5452,0;.2267,5.5422,0;4.7338,.951,0;.5008,1.5426,0;5.0977,2.3176,0;2.7311,2.68,0;3.0935,5.0466,0;.7281,4.6769,0;-.3675,3.0413,0;4.2294,3.8163,0;3.9618,3.5479,0;4.2298,3.5483,0;2.2294,3.8132,0;2.7228,8.1441,0;4.2241,7.2803,0;-.7759,7.2727,0;-1.5038,4.5395,0;.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;4.5262,5.2988,0;5.3914,5.8001,0;4.7081,5.982,0;7.4413,5.2542,0;7.9426,4.3889,0;8.1246,5.0722,0;5.6677,.3364,0;4.8025,-.1649,0;5.4857,-.3469,0;4.1192,.017,0;3.6178,.8823,0;3.4359,.199,0;5.8497,1.0197,0;5.3484,1.8849,0;6.0317,1.703,0;1.1139,3.4766,0;1.6152,2.6113,0;2.292,6.6614,0;3.1588,6.1627,0;5.8927,4.9348,0;5.0275,4.4335,0;7.0774,3.8876,0;6.576,4.7529,0;-.7072,6.1568,0;.158,6.6581,0;-.3879,4.6082,0;-.8892,5.4735,0;6.2121,3.3863,0;1.9791,3.9779,0;3.7998,1.5656,0;1.7933,5.7946,0;.6594,5.7928,0;5.5311,2.0682,0;2.4818,2.2466,0;3.5262,5.2972,0;.4787,4.2435,0;4.4734,7.7137,0;-1.2759,7.2719,0;-1.503,4.0395,0;

Duplicates CHEMBL103136

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103136.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103136.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103136.sdf

Formula	C₂₇H₄₇N₅O₉
MW	585.7
InChIKey	RMVVWOTUPFGMMQ-CIEWFOOCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	88
Number_Heavy_Atoms	41
Number_Rings	1
Number_Bonds	88
Rotat_Bonds	25
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	14
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-1.15
logP	0.3812
PSA	214.47
MR	152.642
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-442.43304
PM7_Total_Energy_ev	-7542.82832
PM7_Electronic_Energy_ev	-79531.23052
PM7_Dipole_Debye	8.43081
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.165
PM7_LUMO_Energy_ev	0.466
PM7_COSMO_Area_square_ang	584.87
PM7_COSMO_Volue_cubic_ang	751.85
PM7_Electron_Affinity_ev	-0.466
PM7_Ionization_Energy_ev	9.165
PM7_Energy_Gap_ev	9.631
PM7_Global_Hardness_ev	4.8155
PM7_Global_Softness_ev	0.20766275568476794
PM7_Chemical_Potential_ev	-4.3495
PM7_Electronigativity_ev	4.3495
PM7_Back_Donation_Energy_ev	-1.203875
PM7_Electrophilicity_ev	1.9642976066867408
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-[[2-hydroxy-1-(hydroxymethyl)ethyl]amino]-4-oxo-butanoic acid
SMILES	C(=O)(CC(C(=O)NC(C(=O)NC(CO)CO)CC(=O)O)NC(=O)C(C(C)(C)C)NC(=O)C(CC)CC)N1CCCC1
Canonical_SMILES	OCC(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)CO
InChI	1/C27H47N5O9/c1-6-16(7-2)23(38)31-22(27(3,4)5)26(41)30-18(12-20(35)32-10-8-9-11-32)25(40)29-19(13-21(36)37)24(39)28-17(14-33)15-34/h16-19,22,33-34H,6-15H2,1-5H3,(H,28,39)(H,29,40)(H,30,41)(H,31,38)(H,36,37)/f/h28-31,36H
InChI_3D	1S/C27H47N5O9/c1-6-16(7-2)23(38)31-22(27(3,4)5)26(41)30-18(12-20(35)32-10-8-9-11-32)25(40)29-19(13-21(36)37)24(39)28-17(14-33)15-34/h16-19,22,33-34H,6-15H2,1-5H3,(H,28,39)(H,29,40)(H,30,41)(H,31,38)(H,36,37)/t18-,19-,22+/m0/s1
AuxInfo	1/1/N:11,12,13,14,15,18,19,7,8,9,10,16,17,20,21,22,26,23,25,1,6,24,2,5,3,4,27,32,31,30,29,28,40,41,33,38,39,34,37,35,36/E:(1,2)(3,4,5)(6,7)(8,9)(10,11)(14,15)(33,34)(36,37)/F:11,12,13,14,15,18,19,7,8,9,10,16,17,20,21,22,26,23,25,1,6,24,2,5,3,4,27,32,31,30,29,28,40,41,33,39,38,34,37,35,36/E:(1,2)(3,4,5)(6,7)(8,9)(10,11)(14,15)(33,34)/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;;;;;;s1;s6;s11;s12;;;s2s18s19;s3s16;s4;s5s17;s20s21;s13s14s15s24;s1s9s10;s2s24;s4s23;s3s25;s5s26;d1;d2;d3;d4;d5;d6;s6;s20;s21;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;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s29;s30;s31;s32;s39;s40;s41;/rC:.4993,2.5426,0;5.0962,3.3176,0;3.0951,4.0466,0;3.7311,2.6815,0;1.7281,4.6785,0;3.2241,7.2788,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;4.9588,5.5494,0;7.6919,4.8215,0;5.2351,.0857,0;3.8685,.4497,0;5.599,1.4523,0;1.3645,3.0439,0;2.7254,6.412,0;5.4601,4.6842,0;6.8267,4.3202,0;-.2746,6.4074,0;-.6385,5.0409,0;5.9614,3.8189,0;2.2298,3.5452,0;4.2324,1.8163,0;2.2267,5.5452,0;.2267,5.5422,0;4.7338,.951,0;.5008,1.5426,0;5.0977,2.3176,0;2.7311,2.68,0;3.0935,5.0466,0;.7281,4.6769,0;-.3675,3.0413,0;4.2294,3.8163,0;3.9618,3.5479,0;4.2298,3.5483,0;2.2294,3.8132,0;2.7228,8.1441,0;4.2241,7.2803,0;-.7759,7.2727,0;-1.5038,4.5395,0;.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;4.5262,5.2988,0;5.3914,5.8001,0;4.7081,5.982,0;7.4413,5.2542,0;7.9426,4.3889,0;8.1246,5.0722,0;5.6677,.3364,0;4.8025,-.1649,0;5.4857,-.3469,0;4.1192,.017,0;3.6178,.8823,0;3.4359,.199,0;5.8497,1.0197,0;5.3484,1.8849,0;6.0317,1.703,0;1.1139,3.4766,0;1.6152,2.6113,0;2.292,6.6614,0;3.1588,6.1627,0;5.8927,4.9348,0;5.0275,4.4335,0;7.0774,3.8876,0;6.576,4.7529,0;-.7072,6.1568,0;.158,6.6581,0;-.3879,4.6082,0;-.8892,5.4735,0;6.2121,3.3863,0;1.9791,3.9779,0;3.7998,1.5656,0;1.7933,5.7946,0;.6594,5.7928,0;5.5311,2.0682,0;2.4818,2.2466,0;3.5262,5.2972,0;.4787,4.2435,0;4.4734,7.7137,0;-1.2759,7.2719,0;-1.503,4.0395,0;
Duplicates	CHEMBL103136
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103136.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103136.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103136.sdf