CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195936_p7_t0 (2538688)

Formula C₂₄H₂₉N₄O₃

MW 421.52

InChIKey LBBBRWUUNXGXNH-MHTAOXFWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.85

logP 4.8478

PSA 104.97

MR 125.334

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 97.34471

PM7_Total_Energy_ev -4963.0189

PM7_Electronic_Energy_ev -42565.4126

PM7_Dipole_Debye 30.35068

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.183

PM7_LUMO_Energy_ev -3.202

PM7_COSMO_Area_square_ang 444.6

PM7_COSMO_Volue_cubic_ang 516.55

PM7_Electron_Affinity_ev 3.202

PM7_Ionization_Energy_ev 11.183

PM7_Energy_Gap_ev 7.981

PM7_Global_Hardness_ev 3.9905

PM7_Global_Softness_ev 0.2505951635133442

PM7_Chemical_Potential_ev -7.1925

PM7_Electronigativity_ev 7.1925

PM7_Back_Donation_Energy_ev -0.997625

PM7_Electrophilicity_ev 6.481901547425135

OPENEYE_Name 4-[3-hydroxy-4-[6-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)oxypyridazin-3-yl]phenyl]pyridin-2-ol

SMILES c1cc(c(cc1c2ccnc(c2)O)O)c3ccc(nn3)OC4CC([NH2+]C(C4)(C)C)(C)C

Canonical_SMILES Oc1nccc(c1)c1ccc(c(c1)O)c1ccc(nn1)OC1CC(C)(C)[NH2+]C(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)/p+1/fC24H29N4O3/h28,30H/q+1

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)/p+1

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:60nCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/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;4.7578,1.1394,0;4.4558,-.5691,0;4.1169,.3717,0;5.7476,.9644,0;5.4457,-.7441,0;5.7449,2.7144,0;7.47,1.2744,0;6.9574,-1.6257,0;4.8432,-2.3871,0;-5.2293,3.9785,0;.8674,1.5126,0;1.7348,1.0051,0;6.0966,.0218,0;-.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;4.3244,1.3887,0;4.9285,1.6093,0;4.4551,-1.0691,0;3.9632,-.6548,0;3.7953,.7546,0;6.2449,2.7152,0;5.2449,2.7136,0;5.7442,3.2144,0;7.3814,1.7664,0;7.5585,.7823,0;7.9621,1.3629,0;7.2093,-1.1938,0;6.7055,-2.0576,0;7.3893,-1.8776,0;5.3126,-2.5593,0;4.6711,-2.8566,0;4.3738,-2.215,0;6.5292,.2725,0;.4301,2.7653,0;-6.5124,2.7102,0;6.4171,-.362,0;

Duplicates CHEMBL5195936_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195936_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195936_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195936_p7_t0.sdf

Formula	C₂₄H₂₉N₄O₃
MW	421.52
InChIKey	LBBBRWUUNXGXNH-MHTAOXFWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.85
logP	4.8478
PSA	104.97
MR	125.334
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	97.34471
PM7_Total_Energy_ev	-4963.0189
PM7_Electronic_Energy_ev	-42565.4126
PM7_Dipole_Debye	30.35068
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.183
PM7_LUMO_Energy_ev	-3.202
PM7_COSMO_Area_square_ang	444.6
PM7_COSMO_Volue_cubic_ang	516.55
PM7_Electron_Affinity_ev	3.202
PM7_Ionization_Energy_ev	11.183
PM7_Energy_Gap_ev	7.981
PM7_Global_Hardness_ev	3.9905
PM7_Global_Softness_ev	0.2505951635133442
PM7_Chemical_Potential_ev	-7.1925
PM7_Electronigativity_ev	7.1925
PM7_Back_Donation_Energy_ev	-0.997625
PM7_Electrophilicity_ev	6.481901547425135
OPENEYE_Name	4-[3-hydroxy-4-[6-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)oxypyridazin-3-yl]phenyl]pyridin-2-ol
SMILES	c1cc(c(cc1c2ccnc(c2)O)O)c3ccc(nn3)OC4CC([NH2+]C(C4)(C)C)(C)C
Canonical_SMILES	Oc1nccc(c1)c1ccc(c(c1)O)c1ccc(nn1)OC1CC(C)(C)[NH2+]C(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)/p+1/fC24H29N4O3/h28,30H/q+1
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)/p+1
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:60nCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/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;4.7578,1.1394,0;4.4558,-.5691,0;4.1169,.3717,0;5.7476,.9644,0;5.4457,-.7441,0;5.7449,2.7144,0;7.47,1.2744,0;6.9574,-1.6257,0;4.8432,-2.3871,0;-5.2293,3.9785,0;.8674,1.5126,0;1.7348,1.0051,0;6.0966,.0218,0;-.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;4.3244,1.3887,0;4.9285,1.6093,0;4.4551,-1.0691,0;3.9632,-.6548,0;3.7953,.7546,0;6.2449,2.7152,0;5.2449,2.7136,0;5.7442,3.2144,0;7.3814,1.7664,0;7.5585,.7823,0;7.9621,1.3629,0;7.2093,-1.1938,0;6.7055,-2.0576,0;7.3893,-1.8776,0;5.3126,-2.5593,0;4.6711,-2.8566,0;4.3738,-2.215,0;6.5292,.2725,0;.4301,2.7653,0;-6.5124,2.7102,0;6.4171,-.362,0;
Duplicates	CHEMBL5195936_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195936_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195936_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195936_p7_t0.sdf