CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190563_p0 (2532799)

Formula C₂₅H₃₁N₃O₃

MW 421.54

InChIKey LHPMIKKBUBBPJC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 12

Unbranched_Chain 6

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 4.62

logP 4.3169

PSA 67.59

MR 124.742

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.31698

PM7_Total_Energy_ev -4931.97592

PM7_Electronic_Energy_ev -46625.13442

PM7_Dipole_Debye 5.23669

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.568

PM7_LUMO_Energy_ev -0.636

PM7_COSMO_Area_square_ang 414.07

PM7_COSMO_Volue_cubic_ang 549.81

PM7_Electron_Affinity_ev 0.636

PM7_Ionization_Energy_ev 8.568

PM7_Energy_Gap_ev 7.932

PM7_Global_Hardness_ev 3.966

PM7_Global_Softness_ev 0.2521432173474534

PM7_Chemical_Potential_ev -4.602

PM7_Electronigativity_ev 4.602

PM7_Back_Donation_Energy_ev -0.9915

PM7_Electrophilicity_ev 2.6699954614220878

OPENEYE_Name 6-(2-hydroxyphenyl)-2-[6-[(2-methoxyphenyl)methyl-methyl-amino]hexyl]pyridazin-3-one

SMILES c1ccc(c(c1)c2ccc(=O)n(n2)CCCCCCN(C)Cc3ccccc3OC)O

Canonical_SMILES COc1ccccc1CN(CCCCCCn1nc(ccc1=O)c1ccccc1O)C

InChI 1/C25H31N3O3/c1-27(19-20-11-5-8-14-24(20)31-2)17-9-3-4-10-18-28-25(30)16-15-22(26-28)21-12-6-7-13-23(21)29/h5-8,11-16,29H,3-4,9-10,17-19H2,1-2H3

InChI_3D 1S/C25H31N3O3/c1-27(19-20-11-5-8-14-24(20)31-2)17-9-3-4-10-18-28-25(30)16-15-22(26-28)21-12-6-7-13-23(21)29/h5-8,11-16,29H,3-4,9-10,17-19H2,1-2H3

AuxInfo 1/0/N:17,18,21,20,2,1,3,4,23,22,6,5,7,8,13,14,25,24,19,10,9,15,11,12,16,26,28,27,30,29,31/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;d13;s9s13;s14;;;s10;;s20;s20;s21;s22;s23;d15;s16s24s26;s17s19s25;d16;s11;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s30;/rC:3.4679,-.0008,0;3.4672,10.005,0;3.4723,-1.0008,0;3.473,11.005,0;2.6025,.5004,0;2.6011,9.505,0;2.6026,-1.5048,0;2.604,11.5102,0;1.7327,-.0036,0;1.7321,10.0102,0;1.7284,-1.0087,0;1.7291,11.0153,0;;-.8674,.4976,0;.8674,.4976,0;-.8674,1.5027,0;-.866,9.5102,0;.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;0,8.0102,0;.8674,1.5027,0;0,2.0102,0;0,9.0102,0;-1.7349,2.0002,0;.8631,-1.5101,0;.8645,11.5179,0;3.9005,.2499,0;3.8994,9.7537,0;3.9061,-1.2495,0;3.9071,11.2531,0;2.6024,1.0004,0;2.6003,9.005,0;2.6048,-2.0048,0;2.6069,12.0102,0;0,-.5,0;-1.3001,.247,0;-1.116,9.0772,0;-.616,9.9432,0;-1.299,9.7602,0;1.3675,12.5164,0;.3675,12.5194,0;.869,13.0179,0;1.116,9.0772,0;.616,9.9432,0;.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;-.5,8.0102,0;.5,8.0102,0;.8639,-2.0101,0;

Duplicates CHEMBL5190563_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190563_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190563_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190563_p0.sdf

Formula	C₂₅H₃₁N₃O₃
MW	421.54
InChIKey	LHPMIKKBUBBPJC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	12
Unbranched_Chain	6
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	4.62
logP	4.3169
PSA	67.59
MR	124.742
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.31698
PM7_Total_Energy_ev	-4931.97592
PM7_Electronic_Energy_ev	-46625.13442
PM7_Dipole_Debye	5.23669
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.568
PM7_LUMO_Energy_ev	-0.636
PM7_COSMO_Area_square_ang	414.07
PM7_COSMO_Volue_cubic_ang	549.81
PM7_Electron_Affinity_ev	0.636
PM7_Ionization_Energy_ev	8.568
PM7_Energy_Gap_ev	7.932
PM7_Global_Hardness_ev	3.966
PM7_Global_Softness_ev	0.2521432173474534
PM7_Chemical_Potential_ev	-4.602
PM7_Electronigativity_ev	4.602
PM7_Back_Donation_Energy_ev	-0.9915
PM7_Electrophilicity_ev	2.6699954614220878
OPENEYE_Name	6-(2-hydroxyphenyl)-2-[6-[(2-methoxyphenyl)methyl-methyl-amino]hexyl]pyridazin-3-one
SMILES	c1ccc(c(c1)c2ccc(=O)n(n2)CCCCCCN(C)Cc3ccccc3OC)O
Canonical_SMILES	COc1ccccc1CN(CCCCCCn1nc(ccc1=O)c1ccccc1O)C
InChI	1/C25H31N3O3/c1-27(19-20-11-5-8-14-24(20)31-2)17-9-3-4-10-18-28-25(30)16-15-22(26-28)21-12-6-7-13-23(21)29/h5-8,11-16,29H,3-4,9-10,17-19H2,1-2H3
InChI_3D	1S/C25H31N3O3/c1-27(19-20-11-5-8-14-24(20)31-2)17-9-3-4-10-18-28-25(30)16-15-22(26-28)21-12-6-7-13-23(21)29/h5-8,11-16,29H,3-4,9-10,17-19H2,1-2H3
AuxInfo	1/0/N:17,18,21,20,2,1,3,4,23,22,6,5,7,8,13,14,25,24,19,10,9,15,11,12,16,26,28,27,30,29,31/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;d13;s9s13;s14;;;s10;;s20;s20;s21;s22;s23;d15;s16s24s26;s17s19s25;d16;s11;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s30;/rC:3.4679,-.0008,0;3.4672,10.005,0;3.4723,-1.0008,0;3.473,11.005,0;2.6025,.5004,0;2.6011,9.505,0;2.6026,-1.5048,0;2.604,11.5102,0;1.7327,-.0036,0;1.7321,10.0102,0;1.7284,-1.0087,0;1.7291,11.0153,0;;-.8674,.4976,0;.8674,.4976,0;-.8674,1.5027,0;-.866,9.5102,0;.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;0,8.0102,0;.8674,1.5027,0;0,2.0102,0;0,9.0102,0;-1.7349,2.0002,0;.8631,-1.5101,0;.8645,11.5179,0;3.9005,.2499,0;3.8994,9.7537,0;3.9061,-1.2495,0;3.9071,11.2531,0;2.6024,1.0004,0;2.6003,9.005,0;2.6048,-2.0048,0;2.6069,12.0102,0;0,-.5,0;-1.3001,.247,0;-1.116,9.0772,0;-.616,9.9432,0;-1.299,9.7602,0;1.3675,12.5164,0;.3675,12.5194,0;.869,13.0179,0;1.116,9.0772,0;.616,9.9432,0;.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;-.5,8.0102,0;.5,8.0102,0;.8639,-2.0101,0;
Duplicates	CHEMBL5190563_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190563_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190563_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190563_p0.sdf