CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197536_p0 (2540410)

Formula C₂₄H₃₀N₄O₂

MW 406.53

InChIKey DALILPMSDSLTPS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.79

logP 3.5941

PSA 61.6

MR 122.843

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.138

PM7_Total_Energy_ev -4686.4194

PM7_Electronic_Energy_ev -44587.18842

PM7_Dipole_Debye 3.03578

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.15

PM7_LUMO_Energy_ev -0.558

PM7_COSMO_Area_square_ang 398.73

PM7_COSMO_Volue_cubic_ang 530.02

PM7_Electron_Affinity_ev 0.558

PM7_Ionization_Energy_ev 8.15

PM7_Energy_Gap_ev 7.592

PM7_Global_Hardness_ev 3.796

PM7_Global_Softness_ev 0.26343519494204426

PM7_Chemical_Potential_ev -4.354

PM7_Electronigativity_ev 4.354

PM7_Back_Donation_Energy_ev -0.949

PM7_Electrophilicity_ev 2.4970121180189673

OPENEYE_Name 2-[3-[[2-(dimethylamino)phenyl]methyl-ethyl-amino]propyl]-6-(2-hydroxyphenyl)pyridazin-3-one

SMILES c1ccc(c(c1)c2ccc(=O)n(n2)CCCN(Cc3ccccc3N(C)C)CC)O

Canonical_SMILES CCN(Cc1ccccc1N(C)C)CCCn1nc(ccc1=O)c1ccccc1O

InChI 1/C24H30N4O2/c1-4-27(18-19-10-5-7-12-22(19)26(2)3)16-9-17-28-24(30)15-14-21(25-28)20-11-6-8-13-23(20)29/h5-8,10-15,29H,4,9,16-18H2,1-3H3

InChI_3D 1S/C24H30N4O2/c1-4-27(18-19-10-5-7-12-22(19)26(2)3)16-9-17-28-24(30)15-14-21(25-28)20-11-6-8-13-23(20)29/h5-8,10-15,29H,4,9,16-18H2,1-3H3

AuxInfo 1/0/N:17,18,19,23,2,1,3,4,21,6,5,7,8,13,14,24,22,20,10,9,15,11,12,16,25,27,28,26,30,29/E:(2,3)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;;d13;s9s13;s14;;;;s10;;s21;s17;s21;d15;s16s22s25;s11s18s19;s20s23s24;d16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s30;/rC:3.4679,-.0008,0;-4.1167,7.38,0;-4.1225,8.38,0;3.4723,-1.0008,0;2.6025,.5004,0;-3.2506,6.88,0;-3.2535,8.8852,0;2.6026,-1.5048,0;1.7327,-.0036,0;-2.3816,7.3852,0;-2.3786,8.3903,0;1.7284,-1.0087,0;;-.8674,.4976,0;.8674,.4976,0;-.8674,1.5027,0;1.7321,7.0102,0;-1.517,9.8929,0;-.6466,8.3955,0;-.866,6.5102,0;0,4.0102,0;0,3.0102,0;.866,6.5102,0;0,5.0102,0;.8674,1.5027,0;0,2.0102,0;-1.5141,8.8929,0;0,6.0102,0;-1.7349,2.0002,0;.8631,-1.5101,0;3.9005,.2499,0;-4.549,7.1287,0;-4.5567,8.6281,0;3.9061,-1.2495,0;2.6024,1.0004,0;-3.2499,6.38,0;-3.2564,9.3852,0;2.6048,-2.0048,0;0,-.5,0;-1.3001,.247,0;1.9821,6.5772,0;1.4821,7.4432,0;2.1651,7.2602,0;-2.017,9.8914,0;-1.017,9.8944,0;-1.5185,10.3929,0;-.3978,8.8292,0;-.8953,7.9617,0;-.2128,8.1467,0;-.616,6.9432,0;-1.116,6.0772,0;-.5,4.0102,0;.5,4.0102,0;.5,3.0102,0;-.5,3.0102,0;1.116,6.0772,0;.616,6.9432,0;-.5,5.0102,0;.5,5.0102,0;.8639,-2.0101,0;

Duplicates CHEMBL5197536_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197536_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197536_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197536_p0.sdf

Formula	C₂₄H₃₀N₄O₂
MW	406.53
InChIKey	DALILPMSDSLTPS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.79
logP	3.5941
PSA	61.6
MR	122.843
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.138
PM7_Total_Energy_ev	-4686.4194
PM7_Electronic_Energy_ev	-44587.18842
PM7_Dipole_Debye	3.03578
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.15
PM7_LUMO_Energy_ev	-0.558
PM7_COSMO_Area_square_ang	398.73
PM7_COSMO_Volue_cubic_ang	530.02
PM7_Electron_Affinity_ev	0.558
PM7_Ionization_Energy_ev	8.15
PM7_Energy_Gap_ev	7.592
PM7_Global_Hardness_ev	3.796
PM7_Global_Softness_ev	0.26343519494204426
PM7_Chemical_Potential_ev	-4.354
PM7_Electronigativity_ev	4.354
PM7_Back_Donation_Energy_ev	-0.949
PM7_Electrophilicity_ev	2.4970121180189673
OPENEYE_Name	2-[3-[[2-(dimethylamino)phenyl]methyl-ethyl-amino]propyl]-6-(2-hydroxyphenyl)pyridazin-3-one
SMILES	c1ccc(c(c1)c2ccc(=O)n(n2)CCCN(Cc3ccccc3N(C)C)CC)O
Canonical_SMILES	CCN(Cc1ccccc1N(C)C)CCCn1nc(ccc1=O)c1ccccc1O
InChI	1/C24H30N4O2/c1-4-27(18-19-10-5-7-12-22(19)26(2)3)16-9-17-28-24(30)15-14-21(25-28)20-11-6-8-13-23(20)29/h5-8,10-15,29H,4,9,16-18H2,1-3H3
InChI_3D	1S/C24H30N4O2/c1-4-27(18-19-10-5-7-12-22(19)26(2)3)16-9-17-28-24(30)15-14-21(25-28)20-11-6-8-13-23(20)29/h5-8,10-15,29H,4,9,16-18H2,1-3H3
AuxInfo	1/0/N:17,18,19,23,2,1,3,4,21,6,5,7,8,13,14,24,22,20,10,9,15,11,12,16,25,27,28,26,30,29/E:(2,3)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;;d13;s9s13;s14;;;;s10;;s21;s17;s21;d15;s16s22s25;s11s18s19;s20s23s24;d16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s30;/rC:3.4679,-.0008,0;-4.1167,7.38,0;-4.1225,8.38,0;3.4723,-1.0008,0;2.6025,.5004,0;-3.2506,6.88,0;-3.2535,8.8852,0;2.6026,-1.5048,0;1.7327,-.0036,0;-2.3816,7.3852,0;-2.3786,8.3903,0;1.7284,-1.0087,0;;-.8674,.4976,0;.8674,.4976,0;-.8674,1.5027,0;1.7321,7.0102,0;-1.517,9.8929,0;-.6466,8.3955,0;-.866,6.5102,0;0,4.0102,0;0,3.0102,0;.866,6.5102,0;0,5.0102,0;.8674,1.5027,0;0,2.0102,0;-1.5141,8.8929,0;0,6.0102,0;-1.7349,2.0002,0;.8631,-1.5101,0;3.9005,.2499,0;-4.549,7.1287,0;-4.5567,8.6281,0;3.9061,-1.2495,0;2.6024,1.0004,0;-3.2499,6.38,0;-3.2564,9.3852,0;2.6048,-2.0048,0;0,-.5,0;-1.3001,.247,0;1.9821,6.5772,0;1.4821,7.4432,0;2.1651,7.2602,0;-2.017,9.8914,0;-1.017,9.8944,0;-1.5185,10.3929,0;-.3978,8.8292,0;-.8953,7.9617,0;-.2128,8.1467,0;-.616,6.9432,0;-1.116,6.0772,0;-.5,4.0102,0;.5,4.0102,0;.5,3.0102,0;-.5,3.0102,0;1.116,6.0772,0;.616,6.9432,0;-.5,5.0102,0;.5,5.0102,0;.8639,-2.0101,0;
Duplicates	CHEMBL5197536_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197536_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197536_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197536_p0.sdf