CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199851_s0_p7 (2542844)

Formula C₁₇H₂₂N₅O₄

MW 360.39

InChIKey LGRFDJFHSZEAII-PZJANGDHNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 9

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -0.53

logP 3.1957

PSA 151.73

MR 99.2374

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.22858

PM7_Total_Energy_ev -4491.25459

PM7_Electronic_Energy_ev -33237.01497

PM7_Dipole_Debye 30.30271

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.245

PM7_LUMO_Energy_ev -4.158

PM7_COSMO_Area_square_ang 388.03

PM7_COSMO_Volue_cubic_ang 417.72

PM7_Electron_Affinity_ev 4.158

PM7_Ionization_Energy_ev 10.245

PM7_Energy_Gap_ev 6.087

PM7_Global_Hardness_ev 3.0435

PM7_Global_Softness_ev 0.3285690816494168

PM7_Chemical_Potential_ev -7.2015

PM7_Electronigativity_ev 7.2015

PM7_Back_Donation_Energy_ev -0.760875

PM7_Electrophilicity_ev 8.520059512074914

OPENEYE_Name [amino-[3-[(8-hydroxy-6-methoxycarbonyl-2-naphthyl)carbamoylamino]propylamino]methylene]ammonium

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

Canonical_SMILES COC(=O)c1cc(O)c2c(c1)ccc(c2)NC(=O)NCCCNC(=[NH2])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)/p+1/fC17H22N5O4/h20-22H,18-19H2/q+1

InChI_3D 1S/C17H22N5O4/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/h3-4,7-9,20,23H,2,5-6,18-19H2,1H3,(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/E:m/rA:48nCCCCCCCCCCCCCCCCCN+NNNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;s4s6;s3d5;s2d4;s5d7;s8;;;;;s15;s15;d12;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;s18;/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;6.0698,7.5086,0;4.3391,2.5081,0;-1.7292,-2.0025,0;5.2045,5.0084,0;5.2042,6.0084,0;5.2047,4.0084,0;6.936,7.0088,0;6.0696,8.5086,0;4.3394,1.5081,0;5.2039,7.0084,0;5.205,3.0084,0;-1.732,-.0025,0;3.473,3.0079,0;.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;4.7045,5.0082,0;5.7045,5.0085,0;5.7042,6.0085,0;4.7042,6.0082,0;4.7047,4.0082,0;5.7047,4.0085,0;6.9361,6.5088,0;6.5025,8.7587,0;5.6365,8.7585,0;4.7725,1.2582,0;4.7709,7.2583,0;5.6381,2.7585,0;.4349,2.7635,0;7.3689,7.2589,0;

Duplicates CHEMBL5199851_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199851_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199851_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199851_s0_p7.sdf

Formula	C₁₇H₂₂N₅O₄
MW	360.39
InChIKey	LGRFDJFHSZEAII-PZJANGDHNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	9
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-0.53
logP	3.1957
PSA	151.73
MR	99.2374
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.22858
PM7_Total_Energy_ev	-4491.25459
PM7_Electronic_Energy_ev	-33237.01497
PM7_Dipole_Debye	30.30271
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.245
PM7_LUMO_Energy_ev	-4.158
PM7_COSMO_Area_square_ang	388.03
PM7_COSMO_Volue_cubic_ang	417.72
PM7_Electron_Affinity_ev	4.158
PM7_Ionization_Energy_ev	10.245
PM7_Energy_Gap_ev	6.087
PM7_Global_Hardness_ev	3.0435
PM7_Global_Softness_ev	0.3285690816494168
PM7_Chemical_Potential_ev	-7.2015
PM7_Electronigativity_ev	7.2015
PM7_Back_Donation_Energy_ev	-0.760875
PM7_Electrophilicity_ev	8.520059512074914
OPENEYE_Name	[amino-[3-[(8-hydroxy-6-methoxycarbonyl-2-naphthyl)carbamoylamino]propylamino]methylene]ammonium
SMILES	c1cc(cc2c1cc(cc2O)C(=O)OC)NC(=O)NCCCNC(=[NH2+])N
Canonical_SMILES	COC(=O)c1cc(O)c2c(c1)ccc(c2)NC(=O)NCCCNC(=[NH2])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)/p+1/fC17H22N5O4/h20-22H,18-19H2/q+1
InChI_3D	1S/C17H22N5O4/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/h3-4,7-9,20,23H,2,5-6,18-19H2,1H3,(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/E:m/rA:48nCCCCCCCCCCCCCCCCCN+NNNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;s4s6;s3d5;s2d4;s5d7;s8;;;;;s15;s15;d12;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;s18;/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;6.0698,7.5086,0;4.3391,2.5081,0;-1.7292,-2.0025,0;5.2045,5.0084,0;5.2042,6.0084,0;5.2047,4.0084,0;6.936,7.0088,0;6.0696,8.5086,0;4.3394,1.5081,0;5.2039,7.0084,0;5.205,3.0084,0;-1.732,-.0025,0;3.473,3.0079,0;.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;4.7045,5.0082,0;5.7045,5.0085,0;5.7042,6.0085,0;4.7042,6.0082,0;4.7047,4.0082,0;5.7047,4.0085,0;6.9361,6.5088,0;6.5025,8.7587,0;5.6365,8.7585,0;4.7725,1.2582,0;4.7709,7.2583,0;5.6381,2.7585,0;.4349,2.7635,0;7.3689,7.2589,0;
Duplicates	CHEMBL5199851_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199851_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199851_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199851_s0_p7.sdf