CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186582_p7 (2528438)

Formula C₂₇H₃₆N₃O₄

MW 466.6

InChIKey SWYVHUMZUHLENS-WIHVOOCINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 72

Rotat_Bonds 14

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.87

logP 3.2985

PSA 78.02

MR 137.299

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.61254

PM7_Total_Energy_ev -5534.77422

PM7_Electronic_Energy_ev -55987.04405

PM7_Dipole_Debye 15.63704

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.718

PM7_LUMO_Energy_ev -3.373

PM7_COSMO_Area_square_ang 450.13

PM7_COSMO_Volue_cubic_ang 609.1

PM7_Electron_Affinity_ev 3.373

PM7_Ionization_Energy_ev 10.718

PM7_Energy_Gap_ev 7.345

PM7_Global_Hardness_ev 3.6725

PM7_Global_Softness_ev 0.27229407760381213

PM7_Chemical_Potential_ev -7.0455

PM7_Electronigativity_ev 7.0455

PM7_Back_Donation_Energy_ev -0.918125

PM7_Electrophilicity_ev 6.758212423417291

OPENEYE_Name (~{S})-ethyl-[6-[3-(2-hydroxy-5-methoxy-phenyl)-6-oxo-pyridazin-1-yl]hexyl]-[(2-methoxyphenyl)methyl]ammonium

SMILES c1ccc(c(c1)C[NH+](CC)CCCCCCn2c(=O)ccc(n2)c3cc(ccc3O)OC)OC

Canonical_SMILES COc1ccc(c(c1)c1ccc(=O)n(n1)CCCCCC[N@@H+](Cc1ccccc1OC)CC)O

InChI 1/C27H35N3O4/c1-4-29(20-21-11-7-8-12-26(21)34-3)17-9-5-6-10-18-30-27(32)16-14-24(28-30)23-19-22(33-2)13-15-25(23)31/h7-8,11-16,19,31H,4-6,9-10,17-18,20H2,1-3H3/p+1/fC27H36N3O4/h29H/q+1

InChI_3D 1S/C27H35N3O4/c1-4-29(20-21-11-7-8-12-26(21)34-3)17-9-5-6-10-18-30-27(32)16-14-24(28-30)23-19-22(33-2)13-15-25(23)31/h7-8,11-16,19,31H,4-6,9-10,17-18,20H2,1-3H3/p+1

AuxInfo 1/1/N:17,18,19,26,22,21,1,2,24,23,3,4,5,13,6,14,27,25,7,20,9,10,8,15,11,12,16,28,30,29,32,31,33,34/F:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;s7;d3;s5d7;s6d8;d4s9;;d13;s8s13;s14;;;;s9;;s21;s21;s22;s23;s17;s24;d15;s16s25s28;s20s26s27;d16;s11;s10s18;s12s19;s1;s2;s3;s4;s5;s6;s7;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s32;s30;/rC:3.5001,8.1381,0;4.0051,9.0013,0;2.5,8.1382,0;3.5051,9.8733,0;4.1213,-1.3767,0;3.2516,-1.8807,0;3.2515,.1245,0;2.3817,-.3795,0;2,9.0102,0;4.1169,-.3767,0;2.3774,-1.3846,0;2.5,9.8822,0;;-.8674,.4976,0;.8674,.4976,0;-.8674,1.5027,0;0,11.0102,0;4.9805,1.1247,0;2.5051,11.6142,0;1,9.0102,0;0,5.0102,0;0,6.0102,0;0,4.0102,0;0,7.0102,0;0,3.0102,0;0,10.0102,0;0,8.0102,0;.8674,1.5027,0;0,2.0102,0;0,9.0102,0;-1.7349,2.0002,0;1.5121,-1.886,0;4.9821,.1247,0;2.0026,10.7497,0;3.7488,7.7044,0;4.5051,8.9991,0;2.2494,7.7056,0;3.7577,10.3048,0;4.5551,-1.6254,0;3.2538,-2.3807,0;3.2514,.6245,0;0,-.5,0;-1.3001,.247,0;.5,11.0102,0;-.5,11.0102,0;0,11.5102,0;4.4805,1.1239,0;5.4805,1.1254,0;4.9797,1.6247,0;2.9374,11.3629,0;2.0728,11.8655,0;2.7564,12.0465,0;1,8.5102,0;1,9.5102,0;-.5,5.0102,0;.5,5.0102,0;.5,6.0102,0;-.5,6.0102,0;-.5,4.0102,0;.5,4.0102,0;.5,7.0102,0;-.5,7.0102,0;.5,3.0102,0;-.5,3.0102,0;-.5,10.0102,0;.5,10.0102,0;.5,8.0102,0;-.5,8.0102,0;1.5129,-2.386,0;-.5,9.0102,0;

Duplicates CHEMBL5186582_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186582_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186582_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186582_p7.sdf

Formula	C₂₇H₃₆N₃O₄
MW	466.6
InChIKey	SWYVHUMZUHLENS-WIHVOOCINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	72
Rotat_Bonds	14
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.87
logP	3.2985
PSA	78.02
MR	137.299
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.61254
PM7_Total_Energy_ev	-5534.77422
PM7_Electronic_Energy_ev	-55987.04405
PM7_Dipole_Debye	15.63704
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.718
PM7_LUMO_Energy_ev	-3.373
PM7_COSMO_Area_square_ang	450.13
PM7_COSMO_Volue_cubic_ang	609.1
PM7_Electron_Affinity_ev	3.373
PM7_Ionization_Energy_ev	10.718
PM7_Energy_Gap_ev	7.345
PM7_Global_Hardness_ev	3.6725
PM7_Global_Softness_ev	0.27229407760381213
PM7_Chemical_Potential_ev	-7.0455
PM7_Electronigativity_ev	7.0455
PM7_Back_Donation_Energy_ev	-0.918125
PM7_Electrophilicity_ev	6.758212423417291
OPENEYE_Name	(~{S})-ethyl-[6-[3-(2-hydroxy-5-methoxy-phenyl)-6-oxo-pyridazin-1-yl]hexyl]-[(2-methoxyphenyl)methyl]ammonium
SMILES	c1ccc(c(c1)C[NH+](CC)CCCCCCn2c(=O)ccc(n2)c3cc(ccc3O)OC)OC
Canonical_SMILES	COc1ccc(c(c1)c1ccc(=O)n(n1)CCCCCC[N@@H+](Cc1ccccc1OC)CC)O
InChI	1/C27H35N3O4/c1-4-29(20-21-11-7-8-12-26(21)34-3)17-9-5-6-10-18-30-27(32)16-14-24(28-30)23-19-22(33-2)13-15-25(23)31/h7-8,11-16,19,31H,4-6,9-10,17-18,20H2,1-3H3/p+1/fC27H36N3O4/h29H/q+1
InChI_3D	1S/C27H35N3O4/c1-4-29(20-21-11-7-8-12-26(21)34-3)17-9-5-6-10-18-30-27(32)16-14-24(28-30)23-19-22(33-2)13-15-25(23)31/h7-8,11-16,19,31H,4-6,9-10,17-18,20H2,1-3H3/p+1
AuxInfo	1/1/N:17,18,19,26,22,21,1,2,24,23,3,4,5,13,6,14,27,25,7,20,9,10,8,15,11,12,16,28,30,29,32,31,33,34/F:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;s7;d3;s5d7;s6d8;d4s9;;d13;s8s13;s14;;;;s9;;s21;s21;s22;s23;s17;s24;d15;s16s25s28;s20s26s27;d16;s11;s10s18;s12s19;s1;s2;s3;s4;s5;s6;s7;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s32;s30;/rC:3.5001,8.1381,0;4.0051,9.0013,0;2.5,8.1382,0;3.5051,9.8733,0;4.1213,-1.3767,0;3.2516,-1.8807,0;3.2515,.1245,0;2.3817,-.3795,0;2,9.0102,0;4.1169,-.3767,0;2.3774,-1.3846,0;2.5,9.8822,0;;-.8674,.4976,0;.8674,.4976,0;-.8674,1.5027,0;0,11.0102,0;4.9805,1.1247,0;2.5051,11.6142,0;1,9.0102,0;0,5.0102,0;0,6.0102,0;0,4.0102,0;0,7.0102,0;0,3.0102,0;0,10.0102,0;0,8.0102,0;.8674,1.5027,0;0,2.0102,0;0,9.0102,0;-1.7349,2.0002,0;1.5121,-1.886,0;4.9821,.1247,0;2.0026,10.7497,0;3.7488,7.7044,0;4.5051,8.9991,0;2.2494,7.7056,0;3.7577,10.3048,0;4.5551,-1.6254,0;3.2538,-2.3807,0;3.2514,.6245,0;0,-.5,0;-1.3001,.247,0;.5,11.0102,0;-.5,11.0102,0;0,11.5102,0;4.4805,1.1239,0;5.4805,1.1254,0;4.9797,1.6247,0;2.9374,11.3629,0;2.0728,11.8655,0;2.7564,12.0465,0;1,8.5102,0;1,9.5102,0;-.5,5.0102,0;.5,5.0102,0;.5,6.0102,0;-.5,6.0102,0;-.5,4.0102,0;.5,4.0102,0;.5,7.0102,0;-.5,7.0102,0;.5,3.0102,0;-.5,3.0102,0;-.5,10.0102,0;.5,10.0102,0;.5,8.0102,0;-.5,8.0102,0;1.5129,-2.386,0;-.5,9.0102,0;
Duplicates	CHEMBL5186582_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186582_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186582_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186582_p7.sdf