CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107598_s0_p0 (8113)

Formula C₂₀H₂₉N₅O₄

MW 403.48

InChIKey MNRGKDPLVYDHCV-JDMVGNENNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 59

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 9

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.03

logP 1.8318

PSA 140.11

MR 112.182

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.32517

PM7_Total_Energy_ev -4959.64435

PM7_Electronic_Energy_ev -43106.70883

PM7_Dipole_Debye 4.2238

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.663

PM7_LUMO_Energy_ev 0.046

PM7_COSMO_Area_square_ang 429.01

PM7_COSMO_Volue_cubic_ang 502.37

PM7_Electron_Affinity_ev -0.046

PM7_Ionization_Energy_ev 8.663

PM7_Energy_Gap_ev 8.709

PM7_Global_Hardness_ev 4.3545

PM7_Global_Softness_ev 0.22964749110115973

PM7_Chemical_Potential_ev -4.3085

PM7_Electronigativity_ev 4.3085

PM7_Back_Donation_Energy_ev -1.088625

PM7_Electrophilicity_ev 2.131492967045585

OPENEYE_Name (2~{S})-~{N}-[(1~{R})-1-formyl-4-guanidino-butyl]-1-[(2~{S})-2-methoxy-2-phenyl-acetyl]pyrrolidine-2-carboxamide

SMILES c1ccc(cc1)C(C(=O)N2CCCC2C(=O)NC(C=O)CCCN=C(N)N)OC

Canonical_SMILES O=C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](c1ccccc1)OC)CCCN=C(N)N

InChI 1/C20H29N5O4/c1-29-17(14-7-3-2-4-8-14)19(28)25-12-6-10-16(25)18(27)24-15(13-26)9-5-11-23-20(21)22/h2-4,7-8,13,15-17H,5-6,9-12H2,1H3,(H,24,27)(H4,21,22,23)/f/h24H,21-22H2

InChI_3D 1S/C20H29N5O4/c1-29-17(14-7-3-2-4-8-14)19(28)25-12-6-10-16(25)18(27)24-15(13-26)9-5-11-23-20(21)22/h2-4,7-8,13,15-17H,5-6,9-12H2,1H3,(H,24,27)(H4,21,22,23)/t15-,16+,17+/m1/s1

AuxInfo 1/1/N:15,1,2,3,16,11,4,5,17,12,18,13,7,6,20,14,19,8,9,10,23,24,21,25,22,26,27,28,29/E:(3,4)(7,8)(21,22)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s11;s11;s8s12;;;s16;s16;s6s9;s7s17;d10s18;s9s13s14;s10;s10;s8s20;d7;d8;d9;s15s19;s1;s2;s3;s4;s5;s7;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s23;s23;s24;s24;s25;/rC:-2.9769,4.5425,0;-2.1131,5.0463,0;-2.9783,3.5425,0;-1.2418,4.5451,0;-2.107,3.0412,0;-1.2343,3.54,0;5.5465,.007,0;2.9108,.2372,0;.4993,2.5426,0;5.6806,4.8767,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.6298,4.7749,0;5.4503,2.241,0;5.042,1.3281,0;5.8586,3.1538,0;-.3675,3.0413,0;4.6336,.4153,0;6.2669,4.0666,0;.5008,1.5426,0;6.0889,5.7895,0;4.6859,4.7739,0;3.7208,.8236,0;6.3565,.5933,0;3.0136,-.7575,0;1.3645,3.0439,0;.1312,3.9081,0;-3.4103,4.7918,0;-2.1146,5.5463,0;-3.4113,3.2924,0;-.8099,4.797,0;-2.1077,2.5412,0;5.5979,-.4904,0;.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;.1964,5.0242,0;1.0632,4.5255,0;.8792,5.2082,0;5.9067,2.0368,0;4.9939,2.4451,0;5.4984,1.124,0;4.5855,1.5323,0;6.315,2.9496,0;5.4022,3.358,0;-.6169,2.6079,0;4.4295,-.0411,0;5.7957,6.1945,0;6.5862,5.8409,0;4.3927,5.1789,0;4.4817,4.3175,0;3.6694,1.321,0;

Duplicates CHEMBL107598_s0_p0;CHEMBL177607_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107598_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107598_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107598_s0_p0.sdf

Formula	C₂₀H₂₉N₅O₄
MW	403.48
InChIKey	MNRGKDPLVYDHCV-JDMVGNENNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	59
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	9
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.03
logP	1.8318
PSA	140.11
MR	112.182
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.32517
PM7_Total_Energy_ev	-4959.64435
PM7_Electronic_Energy_ev	-43106.70883
PM7_Dipole_Debye	4.2238
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.663
PM7_LUMO_Energy_ev	0.046
PM7_COSMO_Area_square_ang	429.01
PM7_COSMO_Volue_cubic_ang	502.37
PM7_Electron_Affinity_ev	-0.046
PM7_Ionization_Energy_ev	8.663
PM7_Energy_Gap_ev	8.709
PM7_Global_Hardness_ev	4.3545
PM7_Global_Softness_ev	0.22964749110115973
PM7_Chemical_Potential_ev	-4.3085
PM7_Electronigativity_ev	4.3085
PM7_Back_Donation_Energy_ev	-1.088625
PM7_Electrophilicity_ev	2.131492967045585
OPENEYE_Name	(2~{S})-~{N}-[(1~{R})-1-formyl-4-guanidino-butyl]-1-[(2~{S})-2-methoxy-2-phenyl-acetyl]pyrrolidine-2-carboxamide
SMILES	c1ccc(cc1)C(C(=O)N2CCCC2C(=O)NC(C=O)CCCN=C(N)N)OC
Canonical_SMILES	O=C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](c1ccccc1)OC)CCCN=C(N)N
InChI	1/C20H29N5O4/c1-29-17(14-7-3-2-4-8-14)19(28)25-12-6-10-16(25)18(27)24-15(13-26)9-5-11-23-20(21)22/h2-4,7-8,13,15-17H,5-6,9-12H2,1H3,(H,24,27)(H4,21,22,23)/f/h24H,21-22H2
InChI_3D	1S/C20H29N5O4/c1-29-17(14-7-3-2-4-8-14)19(28)25-12-6-10-16(25)18(27)24-15(13-26)9-5-11-23-20(21)22/h2-4,7-8,13,15-17H,5-6,9-12H2,1H3,(H,24,27)(H4,21,22,23)/t15-,16+,17+/m1/s1
AuxInfo	1/1/N:15,1,2,3,16,11,4,5,17,12,18,13,7,6,20,14,19,8,9,10,23,24,21,25,22,26,27,28,29/E:(3,4)(7,8)(21,22)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s11;s11;s8s12;;;s16;s16;s6s9;s7s17;d10s18;s9s13s14;s10;s10;s8s20;d7;d8;d9;s15s19;s1;s2;s3;s4;s5;s7;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s23;s23;s24;s24;s25;/rC:-2.9769,4.5425,0;-2.1131,5.0463,0;-2.9783,3.5425,0;-1.2418,4.5451,0;-2.107,3.0412,0;-1.2343,3.54,0;5.5465,.007,0;2.9108,.2372,0;.4993,2.5426,0;5.6806,4.8767,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.6298,4.7749,0;5.4503,2.241,0;5.042,1.3281,0;5.8586,3.1538,0;-.3675,3.0413,0;4.6336,.4153,0;6.2669,4.0666,0;.5008,1.5426,0;6.0889,5.7895,0;4.6859,4.7739,0;3.7208,.8236,0;6.3565,.5933,0;3.0136,-.7575,0;1.3645,3.0439,0;.1312,3.9081,0;-3.4103,4.7918,0;-2.1146,5.5463,0;-3.4113,3.2924,0;-.8099,4.797,0;-2.1077,2.5412,0;5.5979,-.4904,0;.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;.1964,5.0242,0;1.0632,4.5255,0;.8792,5.2082,0;5.9067,2.0368,0;4.9939,2.4451,0;5.4984,1.124,0;4.5855,1.5323,0;6.315,2.9496,0;5.4022,3.358,0;-.6169,2.6079,0;4.4295,-.0411,0;5.7957,6.1945,0;6.5862,5.8409,0;4.3927,5.1789,0;4.4817,4.3175,0;3.6694,1.321,0;
Duplicates	CHEMBL107598_s0_p0;CHEMBL177607_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107598_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107598_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107598_s0_p0.sdf