CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187201_p0 (2529096)

Formula C₂₈H₃₈N₄O₃

MW 478.63

InChIKey GAIGHUNZKVOYJC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 75

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 1

XLogP3 0

XLogP 5.13

logP 4.773

PSA 70.83

MR 143.756

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.2396

PM7_Total_Energy_ev -5581.18878

PM7_Electronic_Energy_ev -56378.716

PM7_Dipole_Debye 7.37683

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.146

PM7_LUMO_Energy_ev -0.508

PM7_COSMO_Area_square_ang 483.31

PM7_COSMO_Volue_cubic_ang 635.97

PM7_Electron_Affinity_ev 0.508

PM7_Ionization_Energy_ev 8.146

PM7_Energy_Gap_ev 7.638

PM7_Global_Hardness_ev 3.819

PM7_Global_Softness_ev 0.26184865147944486

PM7_Chemical_Potential_ev -4.327

PM7_Electronigativity_ev 4.327

PM7_Back_Donation_Energy_ev -0.95475

PM7_Electrophilicity_ev 2.451286855197696

OPENEYE_Name 2-[6-[[2-(dimethylamino)phenyl]methyl-ethyl-amino]hexyl]-6-(2-hydroxy-4-methoxy-phenyl)pyridazin-3-one

SMILES c1ccc(c(c1)CN(CC)CCCCCCn2c(=O)ccc(n2)c3ccc(cc3O)OC)N(C)C

Canonical_SMILES CCN(Cc1ccccc1N(C)C)CCCCCCn1nc(ccc1=O)c1ccc(cc1O)OC

InChI 1/C28H38N4O3/c1-5-31(21-22-12-8-9-13-26(22)30(2)3)18-10-6-7-11-19-32-28(34)17-16-25(29-32)24-15-14-23(35-4)20-27(24)33/h8-9,12-17,20,33H,5-7,10-11,18-19,21H2,1-4H3

InChI_3D 1S/C28H38N4O3/c1-5-31(21-22-12-8-9-13-26(22)30(2)3)18-10-6-7-11-19-32-28(34)17-16-25(29-32)24-15-14-23(35-4)20-27(24)33/h8-9,12-17,20,33H,5-7,10-11,18-19,21H2,1-4H3

AuxInfo 1/0/N:17,18,19,20,27,23,22,1,2,25,24,4,5,6,3,13,14,28,26,7,21,9,11,8,15,10,12,16,29,31,32,30,34,33,35/E:(2,3)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3;d4;d5s9;s6d7;s7d8;;d13;s8s13;s14;;;;;s9;;s22;s22;s23;s24;s17;s25;d15;s16s26s29;s10s18s19;s21s27s28;d16;s12;s11s20;s1;s2;s3;s4;s5;s6;s7;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s34;/rC:-5.3698,1.6435,0;-6.3698,1.6377,0;1.7284,-1.0088,0;-4.8698,2.5096,0;-6.875,2.5067,0;2.5937,-1.51,0;3.4677,-.0111,0;1.7327,-.0036,0;-5.375,3.3786,0;-6.3801,3.3816,0;3.4634,-1.0163,0;2.6024,.5003,0;;-.8674,.4976,0;.8674,.4976,0;-.8674,1.5027,0;-5,7.4923,0;-7.8827,4.2432,0;-6.3853,5.1136,0;4.3207,-2.5213,0;-4.5,4.8942,0;0,5.7602,0;-1,5.7602,0;0,4.7602,0;-2,5.7602,0;0,3.7602,0;-4.5,6.6262,0;-3,5.7602,0;.8674,1.5027,0;0,2.0102,0;-6.8827,4.2461,0;-4,5.7602,0;-1.7349,2.0002,0;2.6068,1.5003,0;4.3265,-1.5213,0;-5.1185,1.2112,0;-6.6179,1.2036,0;1.2946,-1.2575,0;-4.3698,2.5103,0;-7.375,2.5038,0;2.5915,-2.01,0;3.9025,.2357,0;0,-.5,0;-1.3001,.247,0;-5.433,7.2423,0;-4.567,7.7423,0;-5.25,7.9253,0;-7.8812,3.7432,0;-7.8842,4.7432,0;-8.3827,4.2417,0;-6.819,5.3624,0;-5.9515,4.8649,0;-6.1365,5.5474,0;3.8207,-2.5184,0;4.8207,-2.5242,0;4.3178,-3.0213,0;-4.933,5.1442,0;-4.067,4.6442,0;.5,5.7602,0;0,6.2602,0;-1,5.2602,0;-1,6.2602,0;.5,4.7602,0;-.5,4.7602,0;-2,5.2602,0;-2,6.2602,0;.5,3.7602,0;-.5,3.7602,0;-4.067,6.8762,0;-4.933,6.3762,0;-3,5.2602,0;-3,6.2602,0;2.1748,1.7522,0;

Duplicates CHEMBL5187201_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187201_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187201_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187201_p0.sdf

Formula	C₂₈H₃₈N₄O₃
MW	478.63
InChIKey	GAIGHUNZKVOYJC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	75
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	1
XLogP3	0
XLogP	5.13
logP	4.773
PSA	70.83
MR	143.756
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.2396
PM7_Total_Energy_ev	-5581.18878
PM7_Electronic_Energy_ev	-56378.716
PM7_Dipole_Debye	7.37683
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.146
PM7_LUMO_Energy_ev	-0.508
PM7_COSMO_Area_square_ang	483.31
PM7_COSMO_Volue_cubic_ang	635.97
PM7_Electron_Affinity_ev	0.508
PM7_Ionization_Energy_ev	8.146
PM7_Energy_Gap_ev	7.638
PM7_Global_Hardness_ev	3.819
PM7_Global_Softness_ev	0.26184865147944486
PM7_Chemical_Potential_ev	-4.327
PM7_Electronigativity_ev	4.327
PM7_Back_Donation_Energy_ev	-0.95475
PM7_Electrophilicity_ev	2.451286855197696
OPENEYE_Name	2-[6-[[2-(dimethylamino)phenyl]methyl-ethyl-amino]hexyl]-6-(2-hydroxy-4-methoxy-phenyl)pyridazin-3-one
SMILES	c1ccc(c(c1)CN(CC)CCCCCCn2c(=O)ccc(n2)c3ccc(cc3O)OC)N(C)C
Canonical_SMILES	CCN(Cc1ccccc1N(C)C)CCCCCCn1nc(ccc1=O)c1ccc(cc1O)OC
InChI	1/C28H38N4O3/c1-5-31(21-22-12-8-9-13-26(22)30(2)3)18-10-6-7-11-19-32-28(34)17-16-25(29-32)24-15-14-23(35-4)20-27(24)33/h8-9,12-17,20,33H,5-7,10-11,18-19,21H2,1-4H3
InChI_3D	1S/C28H38N4O3/c1-5-31(21-22-12-8-9-13-26(22)30(2)3)18-10-6-7-11-19-32-28(34)17-16-25(29-32)24-15-14-23(35-4)20-27(24)33/h8-9,12-17,20,33H,5-7,10-11,18-19,21H2,1-4H3
AuxInfo	1/0/N:17,18,19,20,27,23,22,1,2,25,24,4,5,6,3,13,14,28,26,7,21,9,11,8,15,10,12,16,29,31,32,30,34,33,35/E:(2,3)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3;d4;d5s9;s6d7;s7d8;;d13;s8s13;s14;;;;;s9;;s22;s22;s23;s24;s17;s25;d15;s16s26s29;s10s18s19;s21s27s28;d16;s12;s11s20;s1;s2;s3;s4;s5;s6;s7;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s34;/rC:-5.3698,1.6435,0;-6.3698,1.6377,0;1.7284,-1.0088,0;-4.8698,2.5096,0;-6.875,2.5067,0;2.5937,-1.51,0;3.4677,-.0111,0;1.7327,-.0036,0;-5.375,3.3786,0;-6.3801,3.3816,0;3.4634,-1.0163,0;2.6024,.5003,0;;-.8674,.4976,0;.8674,.4976,0;-.8674,1.5027,0;-5,7.4923,0;-7.8827,4.2432,0;-6.3853,5.1136,0;4.3207,-2.5213,0;-4.5,4.8942,0;0,5.7602,0;-1,5.7602,0;0,4.7602,0;-2,5.7602,0;0,3.7602,0;-4.5,6.6262,0;-3,5.7602,0;.8674,1.5027,0;0,2.0102,0;-6.8827,4.2461,0;-4,5.7602,0;-1.7349,2.0002,0;2.6068,1.5003,0;4.3265,-1.5213,0;-5.1185,1.2112,0;-6.6179,1.2036,0;1.2946,-1.2575,0;-4.3698,2.5103,0;-7.375,2.5038,0;2.5915,-2.01,0;3.9025,.2357,0;0,-.5,0;-1.3001,.247,0;-5.433,7.2423,0;-4.567,7.7423,0;-5.25,7.9253,0;-7.8812,3.7432,0;-7.8842,4.7432,0;-8.3827,4.2417,0;-6.819,5.3624,0;-5.9515,4.8649,0;-6.1365,5.5474,0;3.8207,-2.5184,0;4.8207,-2.5242,0;4.3178,-3.0213,0;-4.933,5.1442,0;-4.067,4.6442,0;.5,5.7602,0;0,6.2602,0;-1,5.2602,0;-1,6.2602,0;.5,4.7602,0;-.5,4.7602,0;-2,5.2602,0;-2,6.2602,0;.5,3.7602,0;-.5,3.7602,0;-4.067,6.8762,0;-4.933,6.3762,0;-3,5.2602,0;-3,6.2602,0;2.1748,1.7522,0;
Duplicates	CHEMBL5187201_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187201_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187201_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187201_p0.sdf