CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187296_p0 (2529190)

Formula C₂₉H₄₁N₅O₂

MW 491.68

InChIKey TXELBJDVMANNOW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 79

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 5.38

logP 4.8304

PSA 64.84

MR 151.471

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.70493

PM7_Total_Energy_ev -5635.54306

PM7_Electronic_Energy_ev -58762.36137

PM7_Dipole_Debye 10.28212

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.085

PM7_LUMO_Energy_ev -0.259

PM7_COSMO_Area_square_ang 504.7

PM7_COSMO_Volue_cubic_ang 661.67

PM7_Electron_Affinity_ev 0.259

PM7_Ionization_Energy_ev 8.085

PM7_Energy_Gap_ev 7.826

PM7_Global_Hardness_ev 3.913

PM7_Global_Softness_ev 0.2555583950932788

PM7_Chemical_Potential_ev -4.172

PM7_Electronigativity_ev 4.172

PM7_Back_Donation_Energy_ev -0.97825

PM7_Electrophilicity_ev 2.224071556350626

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

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

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

InChI 1/C29H41N5O2/c1-6-33(22-23-13-9-10-14-27(23)32(4)5)19-11-7-8-12-20-34-29(36)18-17-26(30-34)25-16-15-24(31(2)3)21-28(25)35/h9-10,13-18,21,35H,6-8,11-12,19-20,22H2,1-5H3

InChI_3D 1S/C29H41N5O2/c1-6-33(22-23-13-9-10-14-27(23)32(4)5)19-11-7-8-12-20-34-29(36)18-17-26(30-34)25-16-15-24(31(2)3)21-28(25)35/h9-10,13-18,21,35H,6-8,11-12,19-20,22H2,1-5H3

AuxInfo 1/0/N:17,18,19,20,21,28,24,23,1,2,26,25,4,5,6,3,13,14,29,27,7,22,9,10,8,15,11,12,16,30,32,33,34,31,36,35/E:(2,3)(4,5)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3;d4;s6d7;d5s9;s7d8;;d13;s8s13;s14;;;;;;s9;;s23;s23;s24;s25;s17;s26;d15;s16s27s30;s10s18s19;s11s20s21;s22s28s29;d16;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s36;/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;3.4634,-1.0163,0;-6.3801,3.3816,0;2.6024,.5003,0;;-.8674,.4976,0;.8674,.4976,0;-.8674,1.5027,0;-5,7.4923,0;5.1954,-1.0263,0;4.3207,-2.5213,0;-7.8827,4.2432,0;-6.3853,5.1136,0;-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;4.3265,-1.5213,0;-6.8827,4.2461,0;-4,5.7602,0;-1.7349,2.0002,0;2.6068,1.5003,0;-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;4.9479,-.5919,0;5.4429,-1.4608,0;5.6298,-.7788,0;4.8207,-2.5242,0;3.8207,-2.5184,0;4.3178,-3.0213,0;-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;-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 CHEMBL5187296_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187296_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187296_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187296_p0.sdf

Formula	C₂₉H₄₁N₅O₂
MW	491.68
InChIKey	TXELBJDVMANNOW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	79
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	5.38
logP	4.8304
PSA	64.84
MR	151.471
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.70493
PM7_Total_Energy_ev	-5635.54306
PM7_Electronic_Energy_ev	-58762.36137
PM7_Dipole_Debye	10.28212
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.085
PM7_LUMO_Energy_ev	-0.259
PM7_COSMO_Area_square_ang	504.7
PM7_COSMO_Volue_cubic_ang	661.67
PM7_Electron_Affinity_ev	0.259
PM7_Ionization_Energy_ev	8.085
PM7_Energy_Gap_ev	7.826
PM7_Global_Hardness_ev	3.913
PM7_Global_Softness_ev	0.2555583950932788
PM7_Chemical_Potential_ev	-4.172
PM7_Electronigativity_ev	4.172
PM7_Back_Donation_Energy_ev	-0.97825
PM7_Electrophilicity_ev	2.224071556350626
OPENEYE_Name	6-[4-(dimethylamino)-2-hydroxy-phenyl]-2-[6-[[2-(dimethylamino)phenyl]methyl-ethyl-amino]hexyl]pyridazin-3-one
SMILES	c1ccc(c(c1)CN(CC)CCCCCCn2c(=O)ccc(n2)c3ccc(cc3O)N(C)C)N(C)C
Canonical_SMILES	CCN(Cc1ccccc1N(C)C)CCCCCCn1nc(ccc1=O)c1ccc(cc1O)N(C)C
InChI	1/C29H41N5O2/c1-6-33(22-23-13-9-10-14-27(23)32(4)5)19-11-7-8-12-20-34-29(36)18-17-26(30-34)25-16-15-24(31(2)3)21-28(25)35/h9-10,13-18,21,35H,6-8,11-12,19-20,22H2,1-5H3
InChI_3D	1S/C29H41N5O2/c1-6-33(22-23-13-9-10-14-27(23)32(4)5)19-11-7-8-12-20-34-29(36)18-17-26(30-34)25-16-15-24(31(2)3)21-28(25)35/h9-10,13-18,21,35H,6-8,11-12,19-20,22H2,1-5H3
AuxInfo	1/0/N:17,18,19,20,21,28,24,23,1,2,26,25,4,5,6,3,13,14,29,27,7,22,9,10,8,15,11,12,16,30,32,33,34,31,36,35/E:(2,3)(4,5)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3;d4;s6d7;d5s9;s7d8;;d13;s8s13;s14;;;;;;s9;;s23;s23;s24;s25;s17;s26;d15;s16s27s30;s10s18s19;s11s20s21;s22s28s29;d16;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s36;/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;3.4634,-1.0163,0;-6.3801,3.3816,0;2.6024,.5003,0;;-.8674,.4976,0;.8674,.4976,0;-.8674,1.5027,0;-5,7.4923,0;5.1954,-1.0263,0;4.3207,-2.5213,0;-7.8827,4.2432,0;-6.3853,5.1136,0;-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;4.3265,-1.5213,0;-6.8827,4.2461,0;-4,5.7602,0;-1.7349,2.0002,0;2.6068,1.5003,0;-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;4.9479,-.5919,0;5.4429,-1.4608,0;5.6298,-.7788,0;4.8207,-2.5242,0;3.8207,-2.5184,0;4.3178,-3.0213,0;-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;-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	CHEMBL5187296_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187296_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187296_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187296_p0.sdf