CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186187_s0_p0 (2528015)

Formula C₁₈H₂₃N₅O₄

MW 373.41

InChIKey RZUVQWKMLZQGEY-AOSVFBONNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 12

Unbranched_Chain 6

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 -0.04

logP 3.3716

PSA 149.56

MR 103.082

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.77318

PM7_Total_Energy_ev -4633.39131

PM7_Electronic_Energy_ev -34161.95867

PM7_Dipole_Debye 4.82014

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.583

PM7_LUMO_Energy_ev -1.095

PM7_COSMO_Area_square_ang 409.21

PM7_COSMO_Volue_cubic_ang 439.24

PM7_Electron_Affinity_ev 1.095

PM7_Ionization_Energy_ev 8.583

PM7_Energy_Gap_ev 7.488

PM7_Global_Hardness_ev 3.744

PM7_Global_Softness_ev 0.2670940170940171

PM7_Chemical_Potential_ev -4.839

PM7_Electronigativity_ev 4.839

PM7_Back_Donation_Energy_ev -0.936

PM7_Electrophilicity_ev 3.127126201923077

OPENEYE_Name methyl 6-(4-guanidinobutylcarbamoylamino)-4-hydroxy-naphthalene-2-carboxylate

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

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

InChI 1/C18H23N5O4/c1-27-16(25)12-8-11-4-5-13(10-14(11)15(24)9-12)23-18(26)22-7-3-2-6-21-17(19)20/h4-5,8-10,24H,2-3,6-7H2,1H3,(H4,19,20,21)(H2,22,23,26)/f/h19,21-23H,20H2

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

AuxInfo 1/1/N:14,15,16,1,2,17,18,3,5,4,6,8,9,7,10,11,12,13,19,20,22,23,21,26,24,25,27/E:(19,20)/F:m/rA:50nCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;s4s6;s3d5;s2d4;s5d7;s8;;;;;s15;s15;s16;w12;s12;s9s13;s12s17;s13s18;d11;d13;s10;s11s14;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;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;11.2681,-.49,0;5.2056,1.0084,0;-1.7292,-2.0025,0;8.6699,.0093,0;7.8038,.5091,0;9.5361,-.4905,0;6.9376,1.0088,0;11.2679,.51,0;12.1343,-.9898,0;4.3394,1.5081,0;10.4022,-.9902,0;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;8.9198,.4424,0;8.42,-.4238,0;7.5539,.076,0;8.0536,.9421,0;9.786,-.0574,0;9.2862,-.9235,0;6.6877,.5758,0;7.1875,1.4419,0;10.8348,.7599,0;12.5672,-.7397,0;12.1344,-1.4898,0;4.3393,2.0081,0;10.4024,-1.4902,0;6.0713,2.0086,0;.4349,2.7635,0;

Duplicates CHEMBL5186187_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186187_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186187_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186187_s0_p0.sdf

Formula	C₁₈H₂₃N₅O₄
MW	373.41
InChIKey	RZUVQWKMLZQGEY-AOSVFBONNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	12
Unbranched_Chain	6
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	-0.04
logP	3.3716
PSA	149.56
MR	103.082
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.77318
PM7_Total_Energy_ev	-4633.39131
PM7_Electronic_Energy_ev	-34161.95867
PM7_Dipole_Debye	4.82014
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.583
PM7_LUMO_Energy_ev	-1.095
PM7_COSMO_Area_square_ang	409.21
PM7_COSMO_Volue_cubic_ang	439.24
PM7_Electron_Affinity_ev	1.095
PM7_Ionization_Energy_ev	8.583
PM7_Energy_Gap_ev	7.488
PM7_Global_Hardness_ev	3.744
PM7_Global_Softness_ev	0.2670940170940171
PM7_Chemical_Potential_ev	-4.839
PM7_Electronigativity_ev	4.839
PM7_Back_Donation_Energy_ev	-0.936
PM7_Electrophilicity_ev	3.127126201923077
OPENEYE_Name	methyl 6-(4-guanidinobutylcarbamoylamino)-4-hydroxy-naphthalene-2-carboxylate
SMILES	c1cc(cc2c1cc(cc2O)C(=O)OC)NC(=O)NCCCCNC(=N)N
Canonical_SMILES	COC(=O)c1cc(O)c2c(c1)ccc(c2)NC(=O)NCCCCNC(=N)N
InChI	1/C18H23N5O4/c1-27-16(25)12-8-11-4-5-13(10-14(11)15(24)9-12)23-18(26)22-7-3-2-6-21-17(19)20/h4-5,8-10,24H,2-3,6-7H2,1H3,(H4,19,20,21)(H2,22,23,26)/f/h19,21-23H,20H2
InChI_3D	1S/C18H23N5O4/c1-27-16(25)12-8-11-4-5-13(10-14(11)15(24)9-12)23-18(26)22-7-3-2-6-21-17(19)20/h4-5,8-10,24H,2-3,6-7H2,1H3,(H4,19,20,21)(H2,22,23,26)
AuxInfo	1/1/N:14,15,16,1,2,17,18,3,5,4,6,8,9,7,10,11,12,13,19,20,22,23,21,26,24,25,27/E:(19,20)/F:m/rA:50nCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;s4s6;s3d5;s2d4;s5d7;s8;;;;;s15;s15;s16;w12;s12;s9s13;s12s17;s13s18;d11;d13;s10;s11s14;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;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;11.2681,-.49,0;5.2056,1.0084,0;-1.7292,-2.0025,0;8.6699,.0093,0;7.8038,.5091,0;9.5361,-.4905,0;6.9376,1.0088,0;11.2679,.51,0;12.1343,-.9898,0;4.3394,1.5081,0;10.4022,-.9902,0;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;8.9198,.4424,0;8.42,-.4238,0;7.5539,.076,0;8.0536,.9421,0;9.786,-.0574,0;9.2862,-.9235,0;6.6877,.5758,0;7.1875,1.4419,0;10.8348,.7599,0;12.5672,-.7397,0;12.1344,-1.4898,0;4.3393,2.0081,0;10.4024,-1.4902,0;6.0713,2.0086,0;.4349,2.7635,0;
Duplicates	CHEMBL5186187_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186187_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186187_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186187_s0_p0.sdf