CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100904 (954)

Formula C₂₈H₄₅N₅O₁₁

MW 627.69

InChIKey UPTZIYUNAJLGLL-PUUJCCDFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 89

Number_Heavy_Atoms 44

Number_Rings 1

Number_Bonds 89

Rotat_Bonds 27

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 16

HB_Donor 7

HB_Acceptor 11

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -1.47

logP 0.9559

PSA 248.61

MR 158.929

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -543.83391

PM7_Total_Energy_ev -8230.45073

PM7_Electronic_Energy_ev -88811.34322

PM7_Dipole_Debye 4.34903

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.547

PM7_LUMO_Energy_ev 0.303

PM7_COSMO_Area_square_ang 594.35

PM7_COSMO_Volue_cubic_ang 777.69

PM7_Electron_Affinity_ev -0.303

PM7_Ionization_Energy_ev 9.547

PM7_Energy_Gap_ev 9.85

PM7_Global_Hardness_ev 4.925

PM7_Global_Softness_ev 0.20304568527918782

PM7_Chemical_Potential_ev -4.622

PM7_Electronigativity_ev 4.622

PM7_Back_Donation_Energy_ev -1.23125

PM7_Electrophilicity_ev 2.1688207106598987

OPENEYE_Name (2~{S})-2-[[(2~{S})-3-carboxy-2-[[(2~{S})-2-[[(2~{S})-3-carboxy-2-(2-ethylbutanoylamino)propanoyl]amino]-4-oxo-4-pyrrolidin-1-yl-butanoyl]amino]propanoyl]amino]-4-methyl-pentanoic acid

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

Canonical_SMILES CCC(C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)CC(=O)O)CC(=O)N1CCCC1)CC(=O)O)CC

InChI 1/C28H45N5O11/c1-5-16(6-2)24(39)29-18(13-22(35)36)26(41)30-17(12-21(34)33-9-7-8-10-33)25(40)31-19(14-23(37)38)27(42)32-20(28(43)44)11-15(3)4/h15-20H,5-14H2,1-4H3,(H,29,39)(H,30,41)(H,31,40)(H,32,42)(H,35,36)(H,37,38)(H,43,44)/f/h29-32,35,37,43H

InChI_3D 1S/C28H45N5O11/c1-5-16(6-2)24(39)29-18(13-22(35)36)26(41)30-17(12-21(34)33-9-7-8-10-33)25(40)31-19(14-23(37)38)27(42)32-20(28(43)44)11-15(3)4/h15-20H,5-14H2,1-4H3,(H,29,39)(H,30,41)(H,31,40)(H,32,42)(H,35,36)(H,37,38)(H,43,44)/t17-,18-,19-,20-/m0/s1

AuxInfo 1/1/N:13,14,15,16,20,21,9,10,11,12,22,17,18,19,28,23,24,25,26,27,1,6,7,2,3,4,5,8,30,31,32,33,29,34,39,42,40,43,35,36,37,38,41,44/E:(1,2)(3,4)(5,6)(7,8)(9,10)(35,36)(37,38)(43,44)/F:13,14,15,16,20,21,9,10,11,12,22,17,18,19,28,23,24,25,26,27,1,6,7,2,3,4,5,8,30,31,32,33,29,34,42,39,43,40,35,36,37,38,44,41/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;;;;;s1;s6;s7;s13;s14;;s2s20s21;s3s17;s4s18;s5s19;s8s22;s15s16s22;s1s11s12;s2s25;s4s24;s3s26;s5s27;d1;d2;d3;d4;d5;d6;d7;d8;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s28;s30;s31;s32;s33;s42;s43;s44;/rC:.4993,2.5426,0;-3.229,.0728,0;-2.1011,4.0386,0;-2.733,2.6716,0;-.736,4.6747,0;-4.9652,2.8022,0;-2.24,7.2705,0;1.2613,6.4098,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-5.4613,.2034,0;-1.9941,-1.7913,0;2.9949,5.4124,0;3.363,4.047,0;-.3675,3.0413,0;-4.0984,2.3035,0;-1.7387,6.4052,0;-4.5945,-.2953,0;-2.8609,-1.2927,0;1.6294,5.0443,0;-3.7277,-.794,0;-1.2343,3.54,0;-3.2317,1.8048,0;-1.2374,5.5399,0;.7626,5.543,0;2.4962,4.5457,0;.5008,1.5426,0;-3.7303,.9381,0;-1.733,2.6732,0;-2.1026,5.0386,0;.264,4.6762,0;1.3645,3.0439,0;-2.229,.0743,0;-2.9664,3.5373,0;-3.2343,3.5369,0;-1.2347,3.8079,0;-5.8305,2.3009,0;-1.7413,8.1373,0;.76,7.2751,0;-4.9668,3.8022,0;-3.24,7.2689,0;2.2613,6.4113,0;.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;-5.2119,.6368,0;-5.7106,-.23,0;-5.8947,.4527,0;-2.2434,-2.2247,0;-1.7448,-1.358,0;-1.5607,-2.0407,0;2.5615,5.6618,0;3.4283,5.1631,0;3.2442,5.8458,0;3.1137,3.6136,0;3.6123,4.4804,0;3.7964,3.7976,0;-.1182,3.4747,0;-.6169,2.6079,0;-4.3478,1.8701,0;-3.8491,2.7369,0;-1.3061,6.6559,0;-2.1713,6.1545,0;-4.8438,-.7287,0;-4.3451,.1381,0;-2.6116,-.8593,0;-3.1102,-1.7261,0;1.8788,5.4777,0;1.3801,4.6109,0;-3.977,-1.2274,0;-.985,3.9733,0;-2.7983,1.5555,0;-.8047,5.7906,0;.3292,5.7923,0;2.2469,4.1123,0;-4.2303,.9373,0;-1.4823,2.2405,0;-2.536,5.288,0;.5146,4.2436,0;-5.4002,4.0515,0;-3.4907,7.7016,0;2.5106,6.8447,0;

Duplicates CHEMBL100904

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100904.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100904.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100904.sdf

Formula	C₂₈H₄₅N₅O₁₁
MW	627.69
InChIKey	UPTZIYUNAJLGLL-PUUJCCDFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	89
Number_Heavy_Atoms	44
Number_Rings	1
Number_Bonds	89
Rotat_Bonds	27
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	16
HB_Donor	7
HB_Acceptor	11
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-1.47
logP	0.9559
PSA	248.61
MR	158.929
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-543.83391
PM7_Total_Energy_ev	-8230.45073
PM7_Electronic_Energy_ev	-88811.34322
PM7_Dipole_Debye	4.34903
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.547
PM7_LUMO_Energy_ev	0.303
PM7_COSMO_Area_square_ang	594.35
PM7_COSMO_Volue_cubic_ang	777.69
PM7_Electron_Affinity_ev	-0.303
PM7_Ionization_Energy_ev	9.547
PM7_Energy_Gap_ev	9.85
PM7_Global_Hardness_ev	4.925
PM7_Global_Softness_ev	0.20304568527918782
PM7_Chemical_Potential_ev	-4.622
PM7_Electronigativity_ev	4.622
PM7_Back_Donation_Energy_ev	-1.23125
PM7_Electrophilicity_ev	2.1688207106598987
OPENEYE_Name	(2~{S})-2-[[(2~{S})-3-carboxy-2-[[(2~{S})-2-[[(2~{S})-3-carboxy-2-(2-ethylbutanoylamino)propanoyl]amino]-4-oxo-4-pyrrolidin-1-yl-butanoyl]amino]propanoyl]amino]-4-methyl-pentanoic acid
SMILES	C(=O)(CC(C(=O)NC(C(=O)NC(C(=O)O)CC(C)C)CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC)CC)N1CCCC1
Canonical_SMILES	CCC(C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)CC(=O)O)CC(=O)N1CCCC1)CC(=O)O)CC
InChI	1/C28H45N5O11/c1-5-16(6-2)24(39)29-18(13-22(35)36)26(41)30-17(12-21(34)33-9-7-8-10-33)25(40)31-19(14-23(37)38)27(42)32-20(28(43)44)11-15(3)4/h15-20H,5-14H2,1-4H3,(H,29,39)(H,30,41)(H,31,40)(H,32,42)(H,35,36)(H,37,38)(H,43,44)/f/h29-32,35,37,43H
InChI_3D	1S/C28H45N5O11/c1-5-16(6-2)24(39)29-18(13-22(35)36)26(41)30-17(12-21(34)33-9-7-8-10-33)25(40)31-19(14-23(37)38)27(42)32-20(28(43)44)11-15(3)4/h15-20H,5-14H2,1-4H3,(H,29,39)(H,30,41)(H,31,40)(H,32,42)(H,35,36)(H,37,38)(H,43,44)/t17-,18-,19-,20-/m0/s1
AuxInfo	1/1/N:13,14,15,16,20,21,9,10,11,12,22,17,18,19,28,23,24,25,26,27,1,6,7,2,3,4,5,8,30,31,32,33,29,34,39,42,40,43,35,36,37,38,41,44/E:(1,2)(3,4)(5,6)(7,8)(9,10)(35,36)(37,38)(43,44)/F:13,14,15,16,20,21,9,10,11,12,22,17,18,19,28,23,24,25,26,27,1,6,7,2,3,4,5,8,30,31,32,33,29,34,42,39,43,40,35,36,37,38,44,41/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;;;;;s1;s6;s7;s13;s14;;s2s20s21;s3s17;s4s18;s5s19;s8s22;s15s16s22;s1s11s12;s2s25;s4s24;s3s26;s5s27;d1;d2;d3;d4;d5;d6;d7;d8;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s28;s30;s31;s32;s33;s42;s43;s44;/rC:.4993,2.5426,0;-3.229,.0728,0;-2.1011,4.0386,0;-2.733,2.6716,0;-.736,4.6747,0;-4.9652,2.8022,0;-2.24,7.2705,0;1.2613,6.4098,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-5.4613,.2034,0;-1.9941,-1.7913,0;2.9949,5.4124,0;3.363,4.047,0;-.3675,3.0413,0;-4.0984,2.3035,0;-1.7387,6.4052,0;-4.5945,-.2953,0;-2.8609,-1.2927,0;1.6294,5.0443,0;-3.7277,-.794,0;-1.2343,3.54,0;-3.2317,1.8048,0;-1.2374,5.5399,0;.7626,5.543,0;2.4962,4.5457,0;.5008,1.5426,0;-3.7303,.9381,0;-1.733,2.6732,0;-2.1026,5.0386,0;.264,4.6762,0;1.3645,3.0439,0;-2.229,.0743,0;-2.9664,3.5373,0;-3.2343,3.5369,0;-1.2347,3.8079,0;-5.8305,2.3009,0;-1.7413,8.1373,0;.76,7.2751,0;-4.9668,3.8022,0;-3.24,7.2689,0;2.2613,6.4113,0;.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;-5.2119,.6368,0;-5.7106,-.23,0;-5.8947,.4527,0;-2.2434,-2.2247,0;-1.7448,-1.358,0;-1.5607,-2.0407,0;2.5615,5.6618,0;3.4283,5.1631,0;3.2442,5.8458,0;3.1137,3.6136,0;3.6123,4.4804,0;3.7964,3.7976,0;-.1182,3.4747,0;-.6169,2.6079,0;-4.3478,1.8701,0;-3.8491,2.7369,0;-1.3061,6.6559,0;-2.1713,6.1545,0;-4.8438,-.7287,0;-4.3451,.1381,0;-2.6116,-.8593,0;-3.1102,-1.7261,0;1.8788,5.4777,0;1.3801,4.6109,0;-3.977,-1.2274,0;-.985,3.9733,0;-2.7983,1.5555,0;-.8047,5.7906,0;.3292,5.7923,0;2.2469,4.1123,0;-4.2303,.9373,0;-1.4823,2.2405,0;-2.536,5.288,0;.5146,4.2436,0;-5.4002,4.0515,0;-3.4907,7.7016,0;2.5106,6.8447,0;
Duplicates	CHEMBL100904
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100904.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100904.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100904.sdf