CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188719_s0 (2530718)

Formula C₂₂H₃₅N₅O₉

MW 513.55

InChIKey SUHVQOKCNZZZQQ-NCXMHYOJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 36

Number_Rings 1

Number_Bonds 71

Rotat_Bonds 21

Unbranched_Chain 3

Chiral_Centers 4

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 -1.89

logP -0.7177

PSA 220.1

MR 123.896

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -426.76787

PM7_Total_Energy_ev -6766.42383

PM7_Electronic_Energy_ev -67745.42105

PM7_Dipole_Debye 5.4302

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.647

PM7_LUMO_Energy_ev -0.408

PM7_COSMO_Area_square_ang 461.07

PM7_COSMO_Volue_cubic_ang 617.62

PM7_Electron_Affinity_ev 0.408

PM7_Ionization_Energy_ev 9.647

PM7_Energy_Gap_ev 9.239

PM7_Global_Hardness_ev 4.6195

PM7_Global_Softness_ev 0.21647364433380237

PM7_Chemical_Potential_ev -5.0275

PM7_Electronigativity_ev 5.0275

PM7_Back_Donation_Energy_ev -1.154875

PM7_Electrophilicity_ev 2.735767534365191

OPENEYE_Name 3-[[(3~{R})-3-[[2-[[(2~{S},3~{R})-2-[[(2~{S})-2-acetamido-2-cyclopentyl-acetyl]amino]-3-hydroxy-butanoyl]amino]acetyl]amino]-2-oxo-butanoyl]amino]propanoic acid

SMILES C(=O)(C(=O)NCCC(=O)O)C(C)NC(=O)CNC(=O)C(C(C)O)NC(=O)C(C1CCCC1)NC(=O)C

Canonical_SMILES O=C(N[C@@H](C(=O)C(=O)NCCC(=O)O)C)CNC(=O)[C@H]([C@H](O)C)NC(=O)[C@H](C1CCCC1)NC(=O)C

InChI 1/C22H35N5O9/c1-11(19(33)22(36)23-9-8-16(31)32)25-15(30)10-24-20(34)17(12(2)28)27-21(35)18(26-13(3)29)14-6-4-5-7-14/h11-12,14,17-18,28H,4-10H2,1-3H3,(H,23,36)(H,24,34)(H,25,30)(H,26,29)(H,27,35)(H,31,32)/f/h23-27,31H

InChI_3D 1S/C22H35N5O9/c1-11(19(33)22(36)23-9-8-16(31)32)25-15(30)10-24-20(34)17(12(2)28)27-21(35)18(26-13(3)29)14-6-4-5-7-14/h11-12,14,17-18,28H,4-10H2,1-3H3,(H,23,36)(H,24,34)(H,25,30)(H,26,29)(H,27,35)(H,31,32)/t11-,12-,17+,18+/m1/s1

AuxInfo 1/1/N:14,15,13,8,9,10,11,17,18,16,19,22,3,12,4,7,21,20,1,6,5,2,23,24,25,26,27,36,30,31,34,35,28,33,32,29/E:(4,5)(6,7)(31,32)/F:14,15,13,8,9,10,11,17,18,16,19,22,3,12,4,7,21,20,1,6,5,2,23,24,25,26,27,36,30,31,35,34,28,33,32,29/E:(4,5)(6,7)/rA:71cCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;;s8;s8;s9;s10s11;s3;;;s4;s7;s17;s1s14;s5s12;s6;s15s21;s2s18;s6s16;s4s19;s3s20;s5s21;d1;d2;d3;d4;d5;d6;d7;s7;s22;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s35;s36;/rC:-2.14,-5.8373,0;-2.2452,-6.8318,0;-4.3077,1.2601,0;-2.6269,-4.4122,0;-3.8209,-.165,0;-4.4336,-2.4795,0;-1.752,-10.4035,0;;.3117,.9519,0;-1.0014,0,0;-.5007,1.5426,0;-1.3079,.9519,0;-4.7138,2.1739,0;-.3124,-5.025,0;-6.6674,-2.378,0;-3.033,-3.4984,0;-1.6469,-9.409,0;-1.5417,-8.4145,0;-1.2262,-5.4312,0;-2.9071,.2411,0;-4.8398,-1.5657,0;-5.7536,-1.9718,0;-1.4365,-7.4201,0;-3.4392,-2.5846,0;-1.6324,-4.5174,0;-3.3132,1.1549,0;-3.926,-1.1595,0;-2.9487,-5.249,0;-3.159,-7.238,0;-4.896,.4514,0;-3.2152,-5.2209,0;-4.6295,.4232,0;-5.0219,-3.2881,0;-2.6658,-10.8096,0;-.9434,-10.9917,0;-6.1598,-1.058,0;.4889,-.1047,0;-.0526,-.4972,0;.5621,1.3847,0;.7681,.7478,0;-.9496,-.4973,0;-1.4907,-.1031,0;-.8361,1.9134,0;-.1665,1.9145,0;-1.5585,1.3846,0;-5.1707,1.9708,0;-4.2569,2.377,0;-4.9169,2.6308,0;-.5155,-4.5681,0;-.1094,-5.4819,0;.1445,-4.8219,0;-6.8705,-1.9211,0;-6.4643,-2.8349,0;-7.1243,-2.5811,0;-3.4899,-3.7015,0;-2.5761,-3.2953,0;-2.1441,-9.3564,0;-1.1496,-9.4616,0;-2.0389,-8.362,0;-1.0445,-8.4671,0;-1.0232,-5.8881,0;-2.704,-.2158,0;-5.0429,-1.1088,0;-5.5505,-2.4287,0;-.9796,-7.217,0;-3.145,-2.1803,0;-1.3383,-4.1131,0;-3.0191,1.5592,0;-3.5217,-1.4537,0;-.9959,-11.489,0;-6.657,-1.0055,0;

Duplicates CHEMBL5188719_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188719_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188719_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188719_s0.sdf

Formula	C₂₂H₃₅N₅O₉
MW	513.55
InChIKey	SUHVQOKCNZZZQQ-NCXMHYOJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	36
Number_Rings	1
Number_Bonds	71
Rotat_Bonds	21
Unbranched_Chain	3
Chiral_Centers	4
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	-1.89
logP	-0.7177
PSA	220.1
MR	123.896
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-426.76787
PM7_Total_Energy_ev	-6766.42383
PM7_Electronic_Energy_ev	-67745.42105
PM7_Dipole_Debye	5.4302
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.647
PM7_LUMO_Energy_ev	-0.408
PM7_COSMO_Area_square_ang	461.07
PM7_COSMO_Volue_cubic_ang	617.62
PM7_Electron_Affinity_ev	0.408
PM7_Ionization_Energy_ev	9.647
PM7_Energy_Gap_ev	9.239
PM7_Global_Hardness_ev	4.6195
PM7_Global_Softness_ev	0.21647364433380237
PM7_Chemical_Potential_ev	-5.0275
PM7_Electronigativity_ev	5.0275
PM7_Back_Donation_Energy_ev	-1.154875
PM7_Electrophilicity_ev	2.735767534365191
OPENEYE_Name	3-[[(3~{R})-3-[[2-[[(2~{S},3~{R})-2-[[(2~{S})-2-acetamido-2-cyclopentyl-acetyl]amino]-3-hydroxy-butanoyl]amino]acetyl]amino]-2-oxo-butanoyl]amino]propanoic acid
SMILES	C(=O)(C(=O)NCCC(=O)O)C(C)NC(=O)CNC(=O)C(C(C)O)NC(=O)C(C1CCCC1)NC(=O)C
Canonical_SMILES	O=C(N[C@@H](C(=O)C(=O)NCCC(=O)O)C)CNC(=O)[C@H]([C@H](O)C)NC(=O)[C@H](C1CCCC1)NC(=O)C
InChI	1/C22H35N5O9/c1-11(19(33)22(36)23-9-8-16(31)32)25-15(30)10-24-20(34)17(12(2)28)27-21(35)18(26-13(3)29)14-6-4-5-7-14/h11-12,14,17-18,28H,4-10H2,1-3H3,(H,23,36)(H,24,34)(H,25,30)(H,26,29)(H,27,35)(H,31,32)/f/h23-27,31H
InChI_3D	1S/C22H35N5O9/c1-11(19(33)22(36)23-9-8-16(31)32)25-15(30)10-24-20(34)17(12(2)28)27-21(35)18(26-13(3)29)14-6-4-5-7-14/h11-12,14,17-18,28H,4-10H2,1-3H3,(H,23,36)(H,24,34)(H,25,30)(H,26,29)(H,27,35)(H,31,32)/t11-,12-,17+,18+/m1/s1
AuxInfo	1/1/N:14,15,13,8,9,10,11,17,18,16,19,22,3,12,4,7,21,20,1,6,5,2,23,24,25,26,27,36,30,31,34,35,28,33,32,29/E:(4,5)(6,7)(31,32)/F:14,15,13,8,9,10,11,17,18,16,19,22,3,12,4,7,21,20,1,6,5,2,23,24,25,26,27,36,30,31,35,34,28,33,32,29/E:(4,5)(6,7)/rA:71cCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;;s8;s8;s9;s10s11;s3;;;s4;s7;s17;s1s14;s5s12;s6;s15s21;s2s18;s6s16;s4s19;s3s20;s5s21;d1;d2;d3;d4;d5;d6;d7;s7;s22;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s35;s36;/rC:-2.14,-5.8373,0;-2.2452,-6.8318,0;-4.3077,1.2601,0;-2.6269,-4.4122,0;-3.8209,-.165,0;-4.4336,-2.4795,0;-1.752,-10.4035,0;;.3117,.9519,0;-1.0014,0,0;-.5007,1.5426,0;-1.3079,.9519,0;-4.7138,2.1739,0;-.3124,-5.025,0;-6.6674,-2.378,0;-3.033,-3.4984,0;-1.6469,-9.409,0;-1.5417,-8.4145,0;-1.2262,-5.4312,0;-2.9071,.2411,0;-4.8398,-1.5657,0;-5.7536,-1.9718,0;-1.4365,-7.4201,0;-3.4392,-2.5846,0;-1.6324,-4.5174,0;-3.3132,1.1549,0;-3.926,-1.1595,0;-2.9487,-5.249,0;-3.159,-7.238,0;-4.896,.4514,0;-3.2152,-5.2209,0;-4.6295,.4232,0;-5.0219,-3.2881,0;-2.6658,-10.8096,0;-.9434,-10.9917,0;-6.1598,-1.058,0;.4889,-.1047,0;-.0526,-.4972,0;.5621,1.3847,0;.7681,.7478,0;-.9496,-.4973,0;-1.4907,-.1031,0;-.8361,1.9134,0;-.1665,1.9145,0;-1.5585,1.3846,0;-5.1707,1.9708,0;-4.2569,2.377,0;-4.9169,2.6308,0;-.5155,-4.5681,0;-.1094,-5.4819,0;.1445,-4.8219,0;-6.8705,-1.9211,0;-6.4643,-2.8349,0;-7.1243,-2.5811,0;-3.4899,-3.7015,0;-2.5761,-3.2953,0;-2.1441,-9.3564,0;-1.1496,-9.4616,0;-2.0389,-8.362,0;-1.0445,-8.4671,0;-1.0232,-5.8881,0;-2.704,-.2158,0;-5.0429,-1.1088,0;-5.5505,-2.4287,0;-.9796,-7.217,0;-3.145,-2.1803,0;-1.3383,-4.1131,0;-3.0191,1.5592,0;-3.5217,-1.4537,0;-.9959,-11.489,0;-6.657,-1.0055,0;
Duplicates	CHEMBL5188719_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188719_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188719_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188719_s0.sdf