CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100001_p7_t0 (3)

Formula C₁₈H₂₃N₉O₄

MW 429.44

InChIKey STOOMQFEJUVAKR-OPUXYBNGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 57

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 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -5.29

logP -1.6697

PSA 209.18

MR 107.015

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.77552

PM7_Total_Energy_ev -5376.19652

PM7_Electronic_Energy_ev -48304.69462

PM7_Dipole_Debye 28.51959

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.401

PM7_LUMO_Energy_ev -0.98

PM7_COSMO_Area_square_ang 387.62

PM7_COSMO_Volue_cubic_ang 495.42

PM7_Electron_Affinity_ev 0.98

PM7_Ionization_Energy_ev 7.401

PM7_Energy_Gap_ev 6.421

PM7_Global_Hardness_ev 3.2105

PM7_Global_Softness_ev 0.3114779629341224

PM7_Chemical_Potential_ev -4.1905

PM7_Electronigativity_ev 4.1905

PM7_Back_Donation_Energy_ev -0.802625

PM7_Electrophilicity_ev 2.7348217178009655

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

SMILES c1c(nc[nH]1)CC(C(=O)NC(C(=O)NC(C(=O)[O-])Cc2c[nH]cn2)Cc3c[nH]cn3)[NH3+]

Canonical_SMILES O=C([C@@H](NC(=O)[C@H](Cc1c[nH]cn1)[NH3+])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/h19-22,26-27H

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)/p+1/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:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCNNNNNNN+NNOOOO-HHHHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:;-1.5383,-6.3569,0;5.7383,-6.3839,0;1.6196,0,0;-1.0419,-7.8986,0;5.7383,-8.0035,0;.3065,-.9519,0;-.5383,-6.3569,0;4.7864,-6.6904,0;-.063,-3.1572,0;1.4476,-5.3293,0;3.7588,-4.7044,0;-.2824,-1.7601,0;.0505,-5.5487,0;3.9782,-6.1015,0;-.8712,-2.5684,0;.6394,-4.7405,0;3.17,-5.5127,0;1.3079,-.9519,0;-.2314,-7.3102,0;4.7864,-7.6918,0;.8072,.5907,0;-1.8532,-7.3063,0;6.329,-7.1911,0;-1.4601,-3.3766,0;-.1688,-4.1516,0;2.3617,-4.9238,0;.8511,-2.7517,0;1.3418,-6.3237,0;3.3533,-3.7903,0;4.7532,-4.8103,0;-.4756,.1543,0;-1.831,-5.9515,0;5.8927,-5.9083,0;2.0953,.1539,0;-1.0426,-8.3986,0;5.8922,-8.4792,0;-.6865,-1.4657,0;.1218,-2.0546,0;-.3536,-5.2543,0;.4547,-5.8431,0;4.2726,-5.6974,0;3.6838,-6.5056,0;-1.2753,-2.2739,0;.9338,-4.3364,0;2.8755,-5.9168,0;.8064,1.0907,0;-2.3294,-7.4589,0;6.829,-7.1903,0;-1.8642,-3.0822,0;-1.056,-3.671,0;-.6259,-4.3544,0;2.4147,-4.4266,0;-1.7545,-3.7807,0;

Duplicates CHEMBL100001_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100001_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100001_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100001_p7_t0.sdf

Formula	C₁₈H₂₃N₉O₄
MW	429.44
InChIKey	STOOMQFEJUVAKR-OPUXYBNGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	57
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	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-5.29
logP	-1.6697
PSA	209.18
MR	107.015
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.77552
PM7_Total_Energy_ev	-5376.19652
PM7_Electronic_Energy_ev	-48304.69462
PM7_Dipole_Debye	28.51959
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.401
PM7_LUMO_Energy_ev	-0.98
PM7_COSMO_Area_square_ang	387.62
PM7_COSMO_Volue_cubic_ang	495.42
PM7_Electron_Affinity_ev	0.98
PM7_Ionization_Energy_ev	7.401
PM7_Energy_Gap_ev	6.421
PM7_Global_Hardness_ev	3.2105
PM7_Global_Softness_ev	0.3114779629341224
PM7_Chemical_Potential_ev	-4.1905
PM7_Electronigativity_ev	4.1905
PM7_Back_Donation_Energy_ev	-0.802625
PM7_Electrophilicity_ev	2.7348217178009655
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-azaniumyl-3-(1~{H}-imidazol-4-yl)propanoyl]amino]-3-(1~{H}-imidazol-4-yl)propanoyl]amino]-3-(1~{H}-imidazol-4-yl)propanoate
SMILES	c1c(nc[nH]1)CC(C(=O)NC(C(=O)NC(C(=O)[O-])Cc2c[nH]cn2)Cc3c[nH]cn3)[NH3+]
Canonical_SMILES	O=C([C@@H](NC(=O)[C@H](Cc1c[nH]cn1)[NH3+])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/h19-22,26-27H
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)/p+1/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:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCNNNNNNN+NNOOOO-HHHHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:;-1.5383,-6.3569,0;5.7383,-6.3839,0;1.6196,0,0;-1.0419,-7.8986,0;5.7383,-8.0035,0;.3065,-.9519,0;-.5383,-6.3569,0;4.7864,-6.6904,0;-.063,-3.1572,0;1.4476,-5.3293,0;3.7588,-4.7044,0;-.2824,-1.7601,0;.0505,-5.5487,0;3.9782,-6.1015,0;-.8712,-2.5684,0;.6394,-4.7405,0;3.17,-5.5127,0;1.3079,-.9519,0;-.2314,-7.3102,0;4.7864,-7.6918,0;.8072,.5907,0;-1.8532,-7.3063,0;6.329,-7.1911,0;-1.4601,-3.3766,0;-.1688,-4.1516,0;2.3617,-4.9238,0;.8511,-2.7517,0;1.3418,-6.3237,0;3.3533,-3.7903,0;4.7532,-4.8103,0;-.4756,.1543,0;-1.831,-5.9515,0;5.8927,-5.9083,0;2.0953,.1539,0;-1.0426,-8.3986,0;5.8922,-8.4792,0;-.6865,-1.4657,0;.1218,-2.0546,0;-.3536,-5.2543,0;.4547,-5.8431,0;4.2726,-5.6974,0;3.6838,-6.5056,0;-1.2753,-2.2739,0;.9338,-4.3364,0;2.8755,-5.9168,0;.8064,1.0907,0;-2.3294,-7.4589,0;6.829,-7.1903,0;-1.8642,-3.0822,0;-1.056,-3.671,0;-.6259,-4.3544,0;2.4147,-4.4266,0;-1.7545,-3.7807,0;
Duplicates	CHEMBL100001_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100001_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100001_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100001_p7_t0.sdf