CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199851_s0_p0 (2542843)

Formula C₁₇H₂₁N₅O₄

MW 359.38

InChIKey LGRFDJFHSZEAII-YFNSPSAYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 9

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -0.53

logP 2.9815

PSA 149.56

MR 98.2747

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.50218

PM7_Total_Energy_ev -4483.45933

PM7_Electronic_Energy_ev -32754.61028

PM7_Dipole_Debye 1.28806

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.579

PM7_LUMO_Energy_ev -1.095

PM7_COSMO_Area_square_ang 385.42

PM7_COSMO_Volue_cubic_ang 418.89

PM7_Electron_Affinity_ev 1.095

PM7_Ionization_Energy_ev 8.579

PM7_Energy_Gap_ev 7.484

PM7_Global_Hardness_ev 3.742

PM7_Global_Softness_ev 0.2672367717797969

PM7_Chemical_Potential_ev -4.837

PM7_Electronigativity_ev 4.837

PM7_Back_Donation_Energy_ev -0.9355

PM7_Electrophilicity_ev 3.1262117851416353

OPENEYE_Name methyl 6-(3-guanidinopropylcarbamoylamino)-4-hydroxy-naphthalene-2-carboxylate

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

Canonical_SMILES COC(=O)c1cc(O)c2c(c1)ccc(c2)NC(=O)NCCCNC(=N)N

InChI 1/C17H21N5O4/c1-26-15(24)11-7-10-3-4-12(9-13(10)14(23)8-11)22-17(25)21-6-2-5-20-16(18)19/h3-4,7-9,23H,2,5-6H2,1H3,(H4,18,19,20)(H2,21,22,25)/f/h18,20-22H,19H2

InChI_3D 1S/C17H21N5O4/c1-26-15(24)11-7-10-3-4-12(9-13(10)14(23)8-11)22-17(25)21-6-2-5-20-16(18)19/h3-4,7-9,23H,2,5-6H2,1H3,(H4,18,19,20)(H2,21,22,25)

AuxInfo 1/1/N:14,15,1,2,16,17,3,5,4,6,8,9,7,10,11,12,13,18,19,21,22,20,25,23,24,26/E:(18,19)/F:m/rA:47nCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;s4s6;s3d5;s2d4;s5d7;s8;;;;;s15;s15;w12;s12;s9s13;s12s16;s13s17;d11;d13;s10;s11s14;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s21;s22;s25;/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;10.402,.0098,0;5.2056,1.0084,0;-1.7292,-2.0025,0;7.8038,.5091,0;8.6699,.0093,0;6.9376,1.0088,0;10.4017,1.0098,0;11.2681,-.49,0;4.3394,1.5081,0;9.5361,-.4905,0;6.0714,1.5086,0;-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;7.5539,.076,0;8.0536,.9421,0;8.9198,.4424,0;8.42,-.4238,0;6.6877,.5758,0;7.1875,1.4419,0;9.9686,1.2596,0;11.7011,-.2399,0;11.2683,-.99,0;4.3393,2.0081,0;9.5362,-.9905,0;6.0713,2.0086,0;.4349,2.7635,0;

Duplicates CHEMBL5199851_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199851_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199851_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199851_s0_p0.sdf

Formula	C₁₇H₂₁N₅O₄
MW	359.38
InChIKey	LGRFDJFHSZEAII-YFNSPSAYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	9
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-0.53
logP	2.9815
PSA	149.56
MR	98.2747
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.50218
PM7_Total_Energy_ev	-4483.45933
PM7_Electronic_Energy_ev	-32754.61028
PM7_Dipole_Debye	1.28806
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.579
PM7_LUMO_Energy_ev	-1.095
PM7_COSMO_Area_square_ang	385.42
PM7_COSMO_Volue_cubic_ang	418.89
PM7_Electron_Affinity_ev	1.095
PM7_Ionization_Energy_ev	8.579
PM7_Energy_Gap_ev	7.484
PM7_Global_Hardness_ev	3.742
PM7_Global_Softness_ev	0.2672367717797969
PM7_Chemical_Potential_ev	-4.837
PM7_Electronigativity_ev	4.837
PM7_Back_Donation_Energy_ev	-0.9355
PM7_Electrophilicity_ev	3.1262117851416353
OPENEYE_Name	methyl 6-(3-guanidinopropylcarbamoylamino)-4-hydroxy-naphthalene-2-carboxylate
SMILES	c1cc(cc2c1cc(cc2O)C(=O)OC)NC(=O)NCCCNC(=N)N
Canonical_SMILES	COC(=O)c1cc(O)c2c(c1)ccc(c2)NC(=O)NCCCNC(=N)N
InChI	1/C17H21N5O4/c1-26-15(24)11-7-10-3-4-12(9-13(10)14(23)8-11)22-17(25)21-6-2-5-20-16(18)19/h3-4,7-9,23H,2,5-6H2,1H3,(H4,18,19,20)(H2,21,22,25)/f/h18,20-22H,19H2
InChI_3D	1S/C17H21N5O4/c1-26-15(24)11-7-10-3-4-12(9-13(10)14(23)8-11)22-17(25)21-6-2-5-20-16(18)19/h3-4,7-9,23H,2,5-6H2,1H3,(H4,18,19,20)(H2,21,22,25)
AuxInfo	1/1/N:14,15,1,2,16,17,3,5,4,6,8,9,7,10,11,12,13,18,19,21,22,20,25,23,24,26/E:(18,19)/F:m/rA:47nCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;s4s6;s3d5;s2d4;s5d7;s8;;;;;s15;s15;w12;s12;s9s13;s12s16;s13s17;d11;d13;s10;s11s14;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s21;s22;s25;/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;10.402,.0098,0;5.2056,1.0084,0;-1.7292,-2.0025,0;7.8038,.5091,0;8.6699,.0093,0;6.9376,1.0088,0;10.4017,1.0098,0;11.2681,-.49,0;4.3394,1.5081,0;9.5361,-.4905,0;6.0714,1.5086,0;-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;7.5539,.076,0;8.0536,.9421,0;8.9198,.4424,0;8.42,-.4238,0;6.6877,.5758,0;7.1875,1.4419,0;9.9686,1.2596,0;11.7011,-.2399,0;11.2683,-.99,0;4.3393,2.0081,0;9.5362,-.9905,0;6.0713,2.0086,0;.4349,2.7635,0;
Duplicates	CHEMBL5199851_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199851_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199851_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199851_s0_p0.sdf