CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190115_s0_p7 (2532292)

Formula C₁₈H₂₅N₅O₄

MW 375.43

InChIKey NQSCWVWWSUCGFF-DVPMYPKZNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 52

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 9

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -0.64

logP 1.6224

PSA 167.34

MR 104.819

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 226.76494

PM7_Total_Energy_ev -4645.711

PM7_Electronic_Energy_ev -35777.11687

PM7_Dipole_Debye 40.94897

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.544

PM7_LUMO_Energy_ev -6.392

PM7_COSMO_Area_square_ang 410.74

PM7_COSMO_Volue_cubic_ang 446.05

PM7_Electron_Affinity_ev 6.392

PM7_Ionization_Energy_ev 12.544

PM7_Energy_Gap_ev 6.152

PM7_Global_Hardness_ev 3.076

PM7_Global_Softness_ev 0.3250975292587776

PM7_Chemical_Potential_ev -9.468

PM7_Electronigativity_ev 9.468

PM7_Back_Donation_Energy_ev -0.769

PM7_Electrophilicity_ev 14.571362808842652

OPENEYE_Name [amino-[[(4~{S})-4-azaniumyl-5-[(8-hydroxy-6-methoxycarbonyl-2-naphthyl)amino]-5-oxo-pentyl]amino]methylene]ammonium

SMILES c1cc(cc2c1cc(cc2O)C(=O)OC)NC(=O)C(CCCNC(=[NH2+])N)[NH3+]

Canonical_SMILES COC(=O)c1cc(O)c2c(c1)ccc(c2)NC(=O)[C@H](CCCNC(=[NH2])N)[NH3+]

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)/p+2/fC18H25N5O4/h19,22-23H,20-21H2/q+2

InChI_3D 1S/C18H24N5O4/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/h4-5,7-9,14,22,24H,2-3,6,19-21H2,1H3,(H,23,25)/p+1/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/E:m/rA:52cCCCCCCCCCCCCCCCCCCN+NN+NNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;s4s6;s3d5;s2d4;s5d7;s8;;;;;s15;s15;s12s16;d13;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;s19;s21;/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;5.2056,1.0084,0;7.5726,-2.8211,0;-1.7292,-2.0025,0;7.0719,-.2232,0;6.5717,.6427,0;7.5721,-1.0891,0;6.0714,1.5086,0;6.5726,-2.8214,0;8.0728,-3.687,0;5.5712,2.3745,0;4.3394,1.5081,0;8.0724,-1.955,0;-1.732,-.0025,0;5.2058,.0084,0;.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;6.639,-.4733,0;7.5049,.0269,0;7.0046,.8928,0;6.1387,.3926,0;7.1392,-1.3392,0;8.0051,-.839,0;6.5044,1.7587,0;6.3225,-2.3884,0;7.823,-4.1201,0;8.5728,-3.6869,0;6.0042,2.6246,0;5.3211,2.8074,0;4.3393,2.0081,0;8.5724,-1.9548,0;.4349,2.7635,0;6.3227,-3.2545,0;5.1383,2.1244,0;

Duplicates CHEMBL5190115_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190115_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190115_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190115_s0_p7.sdf

Formula	C₁₈H₂₅N₅O₄
MW	375.43
InChIKey	NQSCWVWWSUCGFF-DVPMYPKZNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	52
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	9
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-0.64
logP	1.6224
PSA	167.34
MR	104.819
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	226.76494
PM7_Total_Energy_ev	-4645.711
PM7_Electronic_Energy_ev	-35777.11687
PM7_Dipole_Debye	40.94897
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.544
PM7_LUMO_Energy_ev	-6.392
PM7_COSMO_Area_square_ang	410.74
PM7_COSMO_Volue_cubic_ang	446.05
PM7_Electron_Affinity_ev	6.392
PM7_Ionization_Energy_ev	12.544
PM7_Energy_Gap_ev	6.152
PM7_Global_Hardness_ev	3.076
PM7_Global_Softness_ev	0.3250975292587776
PM7_Chemical_Potential_ev	-9.468
PM7_Electronigativity_ev	9.468
PM7_Back_Donation_Energy_ev	-0.769
PM7_Electrophilicity_ev	14.571362808842652
OPENEYE_Name	[amino-[[(4~{S})-4-azaniumyl-5-[(8-hydroxy-6-methoxycarbonyl-2-naphthyl)amino]-5-oxo-pentyl]amino]methylene]ammonium
SMILES	c1cc(cc2c1cc(cc2O)C(=O)OC)NC(=O)C(CCCNC(=[NH2+])N)[NH3+]
Canonical_SMILES	COC(=O)c1cc(O)c2c(c1)ccc(c2)NC(=O)[C@H](CCCNC(=[NH2])N)[NH3+]
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)/p+2/fC18H25N5O4/h19,22-23H,20-21H2/q+2
InChI_3D	1S/C18H24N5O4/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/h4-5,7-9,14,22,24H,2-3,6,19-21H2,1H3,(H,23,25)/p+1/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/E:m/rA:52cCCCCCCCCCCCCCCCCCCN+NN+NNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;s4s6;s3d5;s2d4;s5d7;s8;;;;;s15;s15;s12s16;d13;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;s19;s21;/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;5.2056,1.0084,0;7.5726,-2.8211,0;-1.7292,-2.0025,0;7.0719,-.2232,0;6.5717,.6427,0;7.5721,-1.0891,0;6.0714,1.5086,0;6.5726,-2.8214,0;8.0728,-3.687,0;5.5712,2.3745,0;4.3394,1.5081,0;8.0724,-1.955,0;-1.732,-.0025,0;5.2058,.0084,0;.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;6.639,-.4733,0;7.5049,.0269,0;7.0046,.8928,0;6.1387,.3926,0;7.1392,-1.3392,0;8.0051,-.839,0;6.5044,1.7587,0;6.3225,-2.3884,0;7.823,-4.1201,0;8.5728,-3.6869,0;6.0042,2.6246,0;5.3211,2.8074,0;4.3393,2.0081,0;8.5724,-1.9548,0;.4349,2.7635,0;6.3227,-3.2545,0;5.1383,2.1244,0;
Duplicates	CHEMBL5190115_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190115_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190115_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190115_s0_p7.sdf