CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195936_p0_t0 (2538686)

Formula C₂₄H₂₈N₄O₃

MW 420.51

InChIKey LBBBRWUUNXGXNH-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.85

logP 4.6336

PSA 100.39

MR 124.372

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.93214

PM7_Total_Energy_ev -4955.52586

PM7_Electronic_Energy_ev -42049.83384

PM7_Dipole_Debye 4.85771

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.963

PM7_LUMO_Energy_ev -1.059

PM7_COSMO_Area_square_ang 443.19

PM7_COSMO_Volue_cubic_ang 511.72

PM7_Electron_Affinity_ev 1.059

PM7_Ionization_Energy_ev 8.963

PM7_Energy_Gap_ev 7.904

PM7_Global_Hardness_ev 3.952

PM7_Global_Softness_ev 0.25303643724696356

PM7_Chemical_Potential_ev -5.011

PM7_Electronigativity_ev 5.011

PM7_Back_Donation_Energy_ev -0.988

PM7_Electrophilicity_ev 3.176887778340081

OPENEYE_Name 4-[3-hydroxy-4-[6-[(2,2,6,6-tetramethyl-4-piperidyl)oxy]pyridazin-3-yl]phenyl]pyridin-2-ol

SMILES c1cc(c(cc1c2ccnc(c2)O)O)c3ccc(nn3)OC4CC(NC(C4)(C)C)(C)C

Canonical_SMILES Oc1nccc(c1)c1ccc(c(c1)O)c1ccc(nn1)OC1CC(C)(C)NC(C1)(C)C

InChI 1/C24H28N4O3/c1-23(2)13-17(14-24(3,4)28-23)31-22-8-7-19(26-27-22)18-6-5-15(11-20(18)29)16-9-10-25-21(30)12-16/h5-12,17,28-29H,13-14H2,1-4H3,(H,25,30)/f/h30H

InChI_3D 1S/C24H28N4O3/c1-23(2)13-17(14-24(3,4)28-23)31-22-8-7-19(26-27-22)18-6-5-15(11-20(18)29)16-9-10-25-21(30)12-16/h5-12,17,28-29H,13-14H2,1-4H3,(H,25,30)

AuxInfo 1/1/N:21,22,23,24,1,2,3,4,5,8,6,7,16,17,9,11,18,10,13,12,15,14,19,20,25,26,27,28,29,30,31/E:(1,2,3,4)(13,14)(23,24)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;d5;s1d6;s2;s5d7s9;s6d10;s3s10;s4;s7;;;s16s17;s16;s17;s19;s19;s20;s20;s8d15;d13;d14s26;s19s20;s12;s15;s14s18;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s28;s29;s30;/rC:-2.6026,1.4924,0;-1.735,.9949,0;;.8674,-.4976,0;-3.4853,3.9861,0;-1.7437,3.0001,0;-4.3419,2.4772,0;-4.3595,4.4823,0;-2.6113,2.4924,0;-.8675,1.5026,0;-3.481,2.9861,0;-.8674,2.5077,0;0,1.0051,0;1.7348,0,0;-5.216,2.9735,0;4.1077,.7653,0;3.8058,-.9432,0;3.4668,-.0024,0;5.0976,.5903,0;4.7956,-1.1182,0;5.0949,2.3403,0;6.8199,.9003,0;5.6595,-1.622,0;4.1932,-2.7612,0;-5.2293,3.9785,0;.8674,1.5126,0;1.7348,1.0051,0;5.4466,-.3523,0;-.0043,3.0128,0;-6.0769,2.4646,0;2.6001,-.5012,0;-3.0341,1.2399,0;-1.7329,.4949,0;-.4327,-.2506,0;.8674,-.9976,0;-3.0538,4.2386,0;-1.7481,3.5,0;-4.3375,1.9773,0;-4.3617,4.9823,0;3.6744,1.0146,0;4.2785,1.2352,0;3.8051,-1.4432,0;3.3132,-1.0289,0;3.1452,.3804,0;5.5949,2.3411,0;4.5949,2.3395,0;5.0941,2.8403,0;6.7314,1.3923,0;6.9085,.4082,0;7.312,.9888,0;5.9113,-1.19,0;5.4076,-2.0539,0;6.0914,-1.8739,0;4.6626,-2.9334,0;4.021,-3.2307,0;3.7237,-2.5891,0;5.9389,-.4393,0;.4301,2.7653,0;-6.5124,2.7102,0;

Duplicates CHEMBL5195936_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195936_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195936_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195936_p0_t0.sdf

Formula	C₂₄H₂₈N₄O₃
MW	420.51
InChIKey	LBBBRWUUNXGXNH-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.85
logP	4.6336
PSA	100.39
MR	124.372
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.93214
PM7_Total_Energy_ev	-4955.52586
PM7_Electronic_Energy_ev	-42049.83384
PM7_Dipole_Debye	4.85771
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.963
PM7_LUMO_Energy_ev	-1.059
PM7_COSMO_Area_square_ang	443.19
PM7_COSMO_Volue_cubic_ang	511.72
PM7_Electron_Affinity_ev	1.059
PM7_Ionization_Energy_ev	8.963
PM7_Energy_Gap_ev	7.904
PM7_Global_Hardness_ev	3.952
PM7_Global_Softness_ev	0.25303643724696356
PM7_Chemical_Potential_ev	-5.011
PM7_Electronigativity_ev	5.011
PM7_Back_Donation_Energy_ev	-0.988
PM7_Electrophilicity_ev	3.176887778340081
OPENEYE_Name	4-[3-hydroxy-4-[6-[(2,2,6,6-tetramethyl-4-piperidyl)oxy]pyridazin-3-yl]phenyl]pyridin-2-ol
SMILES	c1cc(c(cc1c2ccnc(c2)O)O)c3ccc(nn3)OC4CC(NC(C4)(C)C)(C)C
Canonical_SMILES	Oc1nccc(c1)c1ccc(c(c1)O)c1ccc(nn1)OC1CC(C)(C)NC(C1)(C)C
InChI	1/C24H28N4O3/c1-23(2)13-17(14-24(3,4)28-23)31-22-8-7-19(26-27-22)18-6-5-15(11-20(18)29)16-9-10-25-21(30)12-16/h5-12,17,28-29H,13-14H2,1-4H3,(H,25,30)/f/h30H
InChI_3D	1S/C24H28N4O3/c1-23(2)13-17(14-24(3,4)28-23)31-22-8-7-19(26-27-22)18-6-5-15(11-20(18)29)16-9-10-25-21(30)12-16/h5-12,17,28-29H,13-14H2,1-4H3,(H,25,30)
AuxInfo	1/1/N:21,22,23,24,1,2,3,4,5,8,6,7,16,17,9,11,18,10,13,12,15,14,19,20,25,26,27,28,29,30,31/E:(1,2,3,4)(13,14)(23,24)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;d5;s1d6;s2;s5d7s9;s6d10;s3s10;s4;s7;;;s16s17;s16;s17;s19;s19;s20;s20;s8d15;d13;d14s26;s19s20;s12;s15;s14s18;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s28;s29;s30;/rC:-2.6026,1.4924,0;-1.735,.9949,0;;.8674,-.4976,0;-3.4853,3.9861,0;-1.7437,3.0001,0;-4.3419,2.4772,0;-4.3595,4.4823,0;-2.6113,2.4924,0;-.8675,1.5026,0;-3.481,2.9861,0;-.8674,2.5077,0;0,1.0051,0;1.7348,0,0;-5.216,2.9735,0;4.1077,.7653,0;3.8058,-.9432,0;3.4668,-.0024,0;5.0976,.5903,0;4.7956,-1.1182,0;5.0949,2.3403,0;6.8199,.9003,0;5.6595,-1.622,0;4.1932,-2.7612,0;-5.2293,3.9785,0;.8674,1.5126,0;1.7348,1.0051,0;5.4466,-.3523,0;-.0043,3.0128,0;-6.0769,2.4646,0;2.6001,-.5012,0;-3.0341,1.2399,0;-1.7329,.4949,0;-.4327,-.2506,0;.8674,-.9976,0;-3.0538,4.2386,0;-1.7481,3.5,0;-4.3375,1.9773,0;-4.3617,4.9823,0;3.6744,1.0146,0;4.2785,1.2352,0;3.8051,-1.4432,0;3.3132,-1.0289,0;3.1452,.3804,0;5.5949,2.3411,0;4.5949,2.3395,0;5.0941,2.8403,0;6.7314,1.3923,0;6.9085,.4082,0;7.312,.9888,0;5.9113,-1.19,0;5.4076,-2.0539,0;6.0914,-1.8739,0;4.6626,-2.9334,0;4.021,-3.2307,0;3.7237,-2.5891,0;5.9389,-.4393,0;.4301,2.7653,0;-6.5124,2.7102,0;
Duplicates	CHEMBL5195936_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195936_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195936_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195936_p0_t0.sdf