CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186582_p0 (2528437)

Formula C₂₇H₃₅N₃O₄

MW 465.59

InChIKey SWYVHUMZUHLENS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 71

Rotat_Bonds 14

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.87

logP 4.7156

PSA 76.82

MR 136.041

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.58619

PM7_Total_Energy_ev -5526.70176

PM7_Electronic_Energy_ev -55080.6695

PM7_Dipole_Debye 4.1222

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.533

PM7_LUMO_Energy_ev -0.984

PM7_COSMO_Area_square_ang 445.48

PM7_COSMO_Volue_cubic_ang 599.99

PM7_Electron_Affinity_ev 0.984

PM7_Ionization_Energy_ev 8.533

PM7_Energy_Gap_ev 7.549

PM7_Global_Hardness_ev 3.7745

PM7_Global_Softness_ev 0.26493575307987816

PM7_Chemical_Potential_ev -4.7585

PM7_Electronigativity_ev 4.7585

PM7_Back_Donation_Energy_ev -0.943625

PM7_Electrophilicity_ev 2.9995128162670555

OPENEYE_Name 2-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-6-(2-hydroxy-5-methoxy-phenyl)pyridazin-3-one

SMILES c1ccc(c(c1)CN(CC)CCCCCCn2c(=O)ccc(n2)c3cc(ccc3O)OC)OC

Canonical_SMILES CCN(Cc1ccccc1OC)CCCCCCn1nc(ccc1=O)c1cc(OC)ccc1O

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

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

AuxInfo 1/0/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/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-3.4672,10.005,0;-3.473,11.005,0;-2.6011,9.505,0;-2.604,11.5102,0;4.1213,-1.3767,0;3.2516,-1.8807,0;3.2515,.1245,0;2.3817,-.3795,0;-1.732,10.0102,0;4.1169,-.3767,0;2.3774,-1.3846,0;-1.7291,11.0153,0;;-.8674,.4976,0;.8674,.4976,0;-.8674,1.5027,0;1.7321,10.0102,0;4.9805,1.1247,0;-.8675,12.5179,0;-.866,9.5102,0;0,5.0102,0;0,6.0102,0;0,4.0102,0;0,7.0102,0;0,3.0102,0;.866,9.5102,0;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;-.8645,11.5179,0;-3.8994,9.7537,0;-3.9071,11.2531,0;-2.6003,9.005,0;-2.6069,12.0102,0;4.5551,-1.6254,0;3.2538,-2.3807,0;3.2514,.6245,0;0,-.5,0;-1.3001,.247,0;1.4821,10.4432,0;1.9821,9.5772,0;2.1651,10.2602,0;4.4805,1.1239,0;5.4805,1.1254,0;4.9797,1.6247,0;-1.3675,12.5164,0;-.3675,12.5194,0;-.869,13.0179,0;-.616,9.9432,0;-1.116,9.0772,0;.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;1.116,9.0772,0;.616,9.9432,0;-.5,8.0102,0;.5,8.0102,0;1.5129,-2.386,0;

Duplicates CHEMBL5186582_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186582_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186582_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186582_p0.sdf

Formula	C₂₇H₃₅N₃O₄
MW	465.59
InChIKey	SWYVHUMZUHLENS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	71
Rotat_Bonds	14
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.87
logP	4.7156
PSA	76.82
MR	136.041
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.58619
PM7_Total_Energy_ev	-5526.70176
PM7_Electronic_Energy_ev	-55080.6695
PM7_Dipole_Debye	4.1222
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.533
PM7_LUMO_Energy_ev	-0.984
PM7_COSMO_Area_square_ang	445.48
PM7_COSMO_Volue_cubic_ang	599.99
PM7_Electron_Affinity_ev	0.984
PM7_Ionization_Energy_ev	8.533
PM7_Energy_Gap_ev	7.549
PM7_Global_Hardness_ev	3.7745
PM7_Global_Softness_ev	0.26493575307987816
PM7_Chemical_Potential_ev	-4.7585
PM7_Electronigativity_ev	4.7585
PM7_Back_Donation_Energy_ev	-0.943625
PM7_Electrophilicity_ev	2.9995128162670555
OPENEYE_Name	2-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-6-(2-hydroxy-5-methoxy-phenyl)pyridazin-3-one
SMILES	c1ccc(c(c1)CN(CC)CCCCCCn2c(=O)ccc(n2)c3cc(ccc3O)OC)OC
Canonical_SMILES	CCN(Cc1ccccc1OC)CCCCCCn1nc(ccc1=O)c1cc(OC)ccc1O
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
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
AuxInfo	1/0/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/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-3.4672,10.005,0;-3.473,11.005,0;-2.6011,9.505,0;-2.604,11.5102,0;4.1213,-1.3767,0;3.2516,-1.8807,0;3.2515,.1245,0;2.3817,-.3795,0;-1.732,10.0102,0;4.1169,-.3767,0;2.3774,-1.3846,0;-1.7291,11.0153,0;;-.8674,.4976,0;.8674,.4976,0;-.8674,1.5027,0;1.7321,10.0102,0;4.9805,1.1247,0;-.8675,12.5179,0;-.866,9.5102,0;0,5.0102,0;0,6.0102,0;0,4.0102,0;0,7.0102,0;0,3.0102,0;.866,9.5102,0;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;-.8645,11.5179,0;-3.8994,9.7537,0;-3.9071,11.2531,0;-2.6003,9.005,0;-2.6069,12.0102,0;4.5551,-1.6254,0;3.2538,-2.3807,0;3.2514,.6245,0;0,-.5,0;-1.3001,.247,0;1.4821,10.4432,0;1.9821,9.5772,0;2.1651,10.2602,0;4.4805,1.1239,0;5.4805,1.1254,0;4.9797,1.6247,0;-1.3675,12.5164,0;-.3675,12.5194,0;-.869,13.0179,0;-.616,9.9432,0;-1.116,9.0772,0;.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;1.116,9.0772,0;.616,9.9432,0;-.5,8.0102,0;.5,8.0102,0;1.5129,-2.386,0;
Duplicates	CHEMBL5186582_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186582_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186582_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186582_p0.sdf