CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100001_p0_t0 (1)

Formula C₁₈H₂₃N₉O₄

MW 429.44

InChIKey STOOMQFEJUVAKR-MXSJDQDVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 14

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 13

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -5.66

logP -0.2526

PSA 207.56

MR 105.758

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.12386

PM7_Total_Energy_ev -5377.99146

PM7_Electronic_Energy_ev -49562.65372

PM7_Dipole_Debye 13.52673

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.094

PM7_LUMO_Energy_ev 0.167

PM7_COSMO_Area_square_ang 369.92

PM7_COSMO_Volue_cubic_ang 497.53

PM7_Electron_Affinity_ev -0.167

PM7_Ionization_Energy_ev 9.094

PM7_Energy_Gap_ev 9.261

PM7_Global_Hardness_ev 4.6305

PM7_Global_Softness_ev 0.21595939963286903

PM7_Chemical_Potential_ev -4.4635

PM7_Electronigativity_ev 4.4635

PM7_Back_Donation_Energy_ev -1.157625

PM7_Electrophilicity_ev 2.1512614458481805

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-amino-3-(1~{H}-imidazol-4-yl)propanoyl]amino]-3-(1~{H}-imidazol-4-yl)propanoyl]amino]-3-(1~{H}-imidazol-4-yl)propanoic acid

SMILES c1c(nc[nH]1)CC(C(=O)NC(C(=O)NC(C(=O)O)Cc2c[nH]cn2)Cc3c[nH]cn3)N

Canonical_SMILES O=C([C@@H](NC(=O)[C@H](Cc1c[nH]cn1)N)Cc1c[nH]cn1)N[C@H](C(=O)O)Cc1c[nH]cn1

InChI 1/C18H23N9O4/c19-13(1-10-4-20-7-23-10)16(28)26-14(2-11-5-21-8-24-11)17(29)27-15(18(30)31)3-12-6-22-9-25-12/h4-9,13-15H,1-3,19H2,(H,20,23)(H,21,24)(H,22,25)(H,26,28)(H,27,29)(H,30,31)/f/h20-22,26-27,30H

InChI_3D 1S/C18H23N9O4/c19-13(1-10-4-20-7-23-10)16(28)26-14(2-11-5-21-8-24-11)17(29)27-15(18(30)31)3-12-6-22-9-25-12/h4-9,13-15H,1-3,19H2,(H,20,23)(H,21,24)(H,22,25)(H,26,28)(H,27,29)(H,30,31)/t13-,14-,15-/m0/s1

AuxInfo 1/1/N:13,14,15,1,2,3,4,5,6,7,8,9,16,17,18,10,11,12,25,22,23,24,19,20,21,26,27,28,29,30,31/E:(30,31)/F:13,14,15,1,2,3,4,5,6,7,8,9,16,17,18,10,11,12,25,22,23,24,19,20,21,26,27,28,29,31,30/rA:54cCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;d2;d3;;;;s7;s8;s9;s10s13;s11s14;s12s15;d4s7;d5s8;d6s9;s1s4;s2s5;s3s6;s16;s10s17;s11s18;d10;d11;d12;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s17;s18;s22;s23;s24;s25;s25;s26;s27;s31;/rC:;.925,-5.9701,0;-5.9933,-8.226,0;1.6196,0,0;.925,-7.5897,0;-5.4969,-9.7677,0;.3065,-.9519,0;-.0269,-6.2766,0;-4.9932,-8.226,0;-1.4601,-3.3766,0;-2.2323,-5.9072,0;-4.6237,-6.0207,0;-.2824,-1.7601,0;-.8352,-5.6878,0;-4.4044,-7.4178,0;-.8712,-2.5684,0;-1.6434,-5.0989,0;-3.8155,-6.6096,0;1.3079,-.9519,0;-.0269,-7.278,0;-4.6863,-9.1792,0;.8072,.5907,0;1.5157,-6.7773,0;-6.3081,-9.1754,0;-1.6795,-1.9795,0;-1.0546,-4.2907,0;-3.2267,-5.8013,0;-2.4545,-3.2708,0;-1.8267,-6.8213,0;-4.5179,-5.0263,0;-5.5378,-6.4262,0;-.4756,.1543,0;1.0793,-5.4946,0;-6.2859,-7.8206,0;2.0953,.1539,0;1.0788,-8.0655,0;-5.4975,-10.2677,0;.1218,-2.0546,0;-.6865,-1.4657,0;-.5407,-5.2837,0;-1.1296,-6.0919,0;-4.8085,-7.1234,0;-4.0003,-7.7122,0;-.4671,-2.8628,0;-2.0475,-4.8045,0;-3.4114,-6.904,0;.8064,1.0907,0;2.0157,-6.7766,0;-6.7843,-9.3279,0;-2.1365,-2.1823,0;-1.6265,-1.4823,0;-.5574,-4.3436,0;-3.4294,-5.3443,0;-5.9419,-6.1318,0;

Duplicates CHEMBL100001_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100001_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100001_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100001_p0_t0.sdf

Formula	C₁₈H₂₃N₉O₄
MW	429.44
InChIKey	STOOMQFEJUVAKR-MXSJDQDVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	14
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	13
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-5.66
logP	-0.2526
PSA	207.56
MR	105.758
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.12386
PM7_Total_Energy_ev	-5377.99146
PM7_Electronic_Energy_ev	-49562.65372
PM7_Dipole_Debye	13.52673
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.094
PM7_LUMO_Energy_ev	0.167
PM7_COSMO_Area_square_ang	369.92
PM7_COSMO_Volue_cubic_ang	497.53
PM7_Electron_Affinity_ev	-0.167
PM7_Ionization_Energy_ev	9.094
PM7_Energy_Gap_ev	9.261
PM7_Global_Hardness_ev	4.6305
PM7_Global_Softness_ev	0.21595939963286903
PM7_Chemical_Potential_ev	-4.4635
PM7_Electronigativity_ev	4.4635
PM7_Back_Donation_Energy_ev	-1.157625
PM7_Electrophilicity_ev	2.1512614458481805
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-amino-3-(1~{H}-imidazol-4-yl)propanoyl]amino]-3-(1~{H}-imidazol-4-yl)propanoyl]amino]-3-(1~{H}-imidazol-4-yl)propanoic acid
SMILES	c1c(nc[nH]1)CC(C(=O)NC(C(=O)NC(C(=O)O)Cc2c[nH]cn2)Cc3c[nH]cn3)N
Canonical_SMILES	O=C([C@@H](NC(=O)[C@H](Cc1c[nH]cn1)N)Cc1c[nH]cn1)N[C@H](C(=O)O)Cc1c[nH]cn1
InChI	1/C18H23N9O4/c19-13(1-10-4-20-7-23-10)16(28)26-14(2-11-5-21-8-24-11)17(29)27-15(18(30)31)3-12-6-22-9-25-12/h4-9,13-15H,1-3,19H2,(H,20,23)(H,21,24)(H,22,25)(H,26,28)(H,27,29)(H,30,31)/f/h20-22,26-27,30H
InChI_3D	1S/C18H23N9O4/c19-13(1-10-4-20-7-23-10)16(28)26-14(2-11-5-21-8-24-11)17(29)27-15(18(30)31)3-12-6-22-9-25-12/h4-9,13-15H,1-3,19H2,(H,20,23)(H,21,24)(H,22,25)(H,26,28)(H,27,29)(H,30,31)/t13-,14-,15-/m0/s1
AuxInfo	1/1/N:13,14,15,1,2,3,4,5,6,7,8,9,16,17,18,10,11,12,25,22,23,24,19,20,21,26,27,28,29,30,31/E:(30,31)/F:13,14,15,1,2,3,4,5,6,7,8,9,16,17,18,10,11,12,25,22,23,24,19,20,21,26,27,28,29,31,30/rA:54cCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;d2;d3;;;;s7;s8;s9;s10s13;s11s14;s12s15;d4s7;d5s8;d6s9;s1s4;s2s5;s3s6;s16;s10s17;s11s18;d10;d11;d12;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s17;s18;s22;s23;s24;s25;s25;s26;s27;s31;/rC:;.925,-5.9701,0;-5.9933,-8.226,0;1.6196,0,0;.925,-7.5897,0;-5.4969,-9.7677,0;.3065,-.9519,0;-.0269,-6.2766,0;-4.9932,-8.226,0;-1.4601,-3.3766,0;-2.2323,-5.9072,0;-4.6237,-6.0207,0;-.2824,-1.7601,0;-.8352,-5.6878,0;-4.4044,-7.4178,0;-.8712,-2.5684,0;-1.6434,-5.0989,0;-3.8155,-6.6096,0;1.3079,-.9519,0;-.0269,-7.278,0;-4.6863,-9.1792,0;.8072,.5907,0;1.5157,-6.7773,0;-6.3081,-9.1754,0;-1.6795,-1.9795,0;-1.0546,-4.2907,0;-3.2267,-5.8013,0;-2.4545,-3.2708,0;-1.8267,-6.8213,0;-4.5179,-5.0263,0;-5.5378,-6.4262,0;-.4756,.1543,0;1.0793,-5.4946,0;-6.2859,-7.8206,0;2.0953,.1539,0;1.0788,-8.0655,0;-5.4975,-10.2677,0;.1218,-2.0546,0;-.6865,-1.4657,0;-.5407,-5.2837,0;-1.1296,-6.0919,0;-4.8085,-7.1234,0;-4.0003,-7.7122,0;-.4671,-2.8628,0;-2.0475,-4.8045,0;-3.4114,-6.904,0;.8064,1.0907,0;2.0157,-6.7766,0;-6.7843,-9.3279,0;-2.1365,-2.1823,0;-1.6265,-1.4823,0;-.5574,-4.3436,0;-3.4294,-5.3443,0;-5.9419,-6.1318,0;
Duplicates	CHEMBL100001_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100001_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100001_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100001_p0_t0.sdf