CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190115_s0_p0 (2532291)

Formula C₁₈H₂₃N₅O₄

MW 373.41

InChIKey NQSCWVWWSUCGFF-GQWLIIDINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 9

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -0.64

logP 2.8253

PSA 163.55

MR 102.598

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.71159

PM7_Total_Energy_ev -4633.15246

PM7_Electronic_Energy_ev -34417.58114

PM7_Dipole_Debye 6.97757

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.729

PM7_LUMO_Energy_ev -1.242

PM7_COSMO_Area_square_ang 407.13

PM7_COSMO_Volue_cubic_ang 439.04

PM7_Electron_Affinity_ev 1.242

PM7_Ionization_Energy_ev 8.729

PM7_Energy_Gap_ev 7.487

PM7_Global_Hardness_ev 3.7435

PM7_Global_Softness_ev 0.2671296914652064

PM7_Chemical_Potential_ev -4.9855

PM7_Electronigativity_ev 4.9855

PM7_Back_Donation_Energy_ev -0.935875

PM7_Electrophilicity_ev 3.3197823226926673

OPENEYE_Name methyl 6-[[(2~{S})-2-amino-5-guanidino-pentanoyl]amino]-4-hydroxy-naphthalene-2-carboxylate

SMILES c1cc(cc2c1cc(cc2O)C(=O)OC)NC(=O)C(CCCNC(=N)N)N

Canonical_SMILES COC(=O)c1cc(O)c2c(c1)ccc(c2)NC(=O)[C@H](CCCNC(=N)N)N

InChI 1/C18H23N5O4/c1-27-17(26)11-7-10-4-5-12(9-13(10)15(24)8-11)23-16(25)14(19)3-2-6-22-18(20)21/h4-5,7-9,14,24H,2-3,6,19H2,1H3,(H,23,25)(H4,20,21,22)/f/h20,22-23H,21H2

InChI_3D 1S/C18H23N5O4/c1-27-17(26)11-7-10-4-5-12(9-13(10)15(24)8-11)23-16(25)14(19)3-2-6-22-18(20)21/h4-5,7-9,14,24H,2-3,6,19H2,1H3,(H,23,25)(H4,20,21,22)/t14-/m0/s1

AuxInfo 1/1/N:14,15,16,1,2,17,3,5,4,6,8,9,7,18,10,12,11,13,21,19,20,23,22,26,25,24,27/E:(20,21)/F:m/rA:50cCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;s4s6;s3d5;s2d4;s5d7;s8;;;;;s15;s15;s12s16;w13;s13;s18;s9s12;s13s17;d11;d12;s10;s11s14;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s21;s21;s22;s23;s26;/rC:2.6038,-.4989,0;3.4748,.0022,0;.8679,-.4978,0;2.6012,1.5124,0;0,1.0057,0;1.7371,0,0;1.7358,1.0057,0;;3.4735,1.0079,0;.8679,1.5135,0;-.8653,-.5012,0;4.9885,2.8833,0;.6575,6.3821,0;-1.7292,-2.0025,0;2.3901,4.3826,0;3.2562,3.8828,0;1.5239,4.8824,0;4.1224,3.3831,0;1.5234,6.8824,0;-.2087,6.8819,0;4.6221,4.2492,0;4.9888,1.8833,0;.6577,5.3821,0;-1.732,-.0025,0;5.8544,3.3835,0;.8679,2.5135,0;-.8639,-1.5012,0;2.6037,-.9989,0;3.9078,-.2479,0;.8677,-.9978,0;2.5999,2.0124,0;-.4337,1.2544,0;-1.4786,-2.4351,0;-1.9798,-1.5698,0;-2.1619,-2.2531,0;2.6399,4.8157,0;2.1402,3.9495,0;3.0063,3.4498,0;3.5061,4.3159,0;1.7738,5.3155,0;1.274,4.4493,0;3.8725,2.95,0;1.9564,6.6325,0;-.2088,7.3819,0;-.6416,6.6318,0;5.1221,4.2494,0;4.372,4.6822,0;5.4219,1.6334,0;.2248,5.132,0;.4349,2.7635,0;

Duplicates CHEMBL5190115_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190115_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190115_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190115_s0_p0.sdf

Formula	C₁₈H₂₃N₅O₄
MW	373.41
InChIKey	NQSCWVWWSUCGFF-GQWLIIDINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	9
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-0.64
logP	2.8253
PSA	163.55
MR	102.598
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.71159
PM7_Total_Energy_ev	-4633.15246
PM7_Electronic_Energy_ev	-34417.58114
PM7_Dipole_Debye	6.97757
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.729
PM7_LUMO_Energy_ev	-1.242
PM7_COSMO_Area_square_ang	407.13
PM7_COSMO_Volue_cubic_ang	439.04
PM7_Electron_Affinity_ev	1.242
PM7_Ionization_Energy_ev	8.729
PM7_Energy_Gap_ev	7.487
PM7_Global_Hardness_ev	3.7435
PM7_Global_Softness_ev	0.2671296914652064
PM7_Chemical_Potential_ev	-4.9855
PM7_Electronigativity_ev	4.9855
PM7_Back_Donation_Energy_ev	-0.935875
PM7_Electrophilicity_ev	3.3197823226926673
OPENEYE_Name	methyl 6-[[(2~{S})-2-amino-5-guanidino-pentanoyl]amino]-4-hydroxy-naphthalene-2-carboxylate
SMILES	c1cc(cc2c1cc(cc2O)C(=O)OC)NC(=O)C(CCCNC(=N)N)N
Canonical_SMILES	COC(=O)c1cc(O)c2c(c1)ccc(c2)NC(=O)[C@H](CCCNC(=N)N)N
InChI	1/C18H23N5O4/c1-27-17(26)11-7-10-4-5-12(9-13(10)15(24)8-11)23-16(25)14(19)3-2-6-22-18(20)21/h4-5,7-9,14,24H,2-3,6,19H2,1H3,(H,23,25)(H4,20,21,22)/f/h20,22-23H,21H2
InChI_3D	1S/C18H23N5O4/c1-27-17(26)11-7-10-4-5-12(9-13(10)15(24)8-11)23-16(25)14(19)3-2-6-22-18(20)21/h4-5,7-9,14,24H,2-3,6,19H2,1H3,(H,23,25)(H4,20,21,22)/t14-/m0/s1
AuxInfo	1/1/N:14,15,16,1,2,17,3,5,4,6,8,9,7,18,10,12,11,13,21,19,20,23,22,26,25,24,27/E:(20,21)/F:m/rA:50cCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;s4s6;s3d5;s2d4;s5d7;s8;;;;;s15;s15;s12s16;w13;s13;s18;s9s12;s13s17;d11;d12;s10;s11s14;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s21;s21;s22;s23;s26;/rC:2.6038,-.4989,0;3.4748,.0022,0;.8679,-.4978,0;2.6012,1.5124,0;0,1.0057,0;1.7371,0,0;1.7358,1.0057,0;;3.4735,1.0079,0;.8679,1.5135,0;-.8653,-.5012,0;4.9885,2.8833,0;.6575,6.3821,0;-1.7292,-2.0025,0;2.3901,4.3826,0;3.2562,3.8828,0;1.5239,4.8824,0;4.1224,3.3831,0;1.5234,6.8824,0;-.2087,6.8819,0;4.6221,4.2492,0;4.9888,1.8833,0;.6577,5.3821,0;-1.732,-.0025,0;5.8544,3.3835,0;.8679,2.5135,0;-.8639,-1.5012,0;2.6037,-.9989,0;3.9078,-.2479,0;.8677,-.9978,0;2.5999,2.0124,0;-.4337,1.2544,0;-1.4786,-2.4351,0;-1.9798,-1.5698,0;-2.1619,-2.2531,0;2.6399,4.8157,0;2.1402,3.9495,0;3.0063,3.4498,0;3.5061,4.3159,0;1.7738,5.3155,0;1.274,4.4493,0;3.8725,2.95,0;1.9564,6.6325,0;-.2088,7.3819,0;-.6416,6.6318,0;5.1221,4.2494,0;4.372,4.6822,0;5.4219,1.6334,0;.2248,5.132,0;.4349,2.7635,0;
Duplicates	CHEMBL5190115_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190115_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190115_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190115_s0_p0.sdf