CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104860 (5057)

Formula C₂₃H₂₁N₃O₄

MW 403.44

InChIKey UBIWBYLUZIPQMQ-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.08

logP 2.90648

PSA 108.23

MR 109.883

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.7493

PM7_Total_Energy_ev -4846.42131

PM7_Electronic_Energy_ev -43019.67265

PM7_Dipole_Debye 7.26636

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.47

PM7_LUMO_Energy_ev -1.062

PM7_COSMO_Area_square_ang 385.53

PM7_COSMO_Volue_cubic_ang 476.31

PM7_Electron_Affinity_ev 1.062

PM7_Ionization_Energy_ev 9.47

PM7_Energy_Gap_ev 8.408

PM7_Global_Hardness_ev 4.204

PM7_Global_Softness_ev 0.23786869647954328

PM7_Chemical_Potential_ev -5.266

PM7_Electronigativity_ev 5.266

PM7_Back_Donation_Energy_ev -1.051

PM7_Electrophilicity_ev 3.298139391056137

OPENEYE_Name (3~{S},4~{R})-3-benzyl-3-hydroxy-2,2-dimethyl-4-[(6-oxo-1~{H}-pyridazin-3-yl)oxy]chromane-6-carbonitrile

SMILES C(#N)c1ccc2c(c1)C(C(C(O2)(C)C)(Cc3ccccc3)O)Oc4ccc(=O)[nH]n4

Canonical_SMILES N#Cc1ccc2c(c1)[C@@H](Oc1ccc(=O)[nH]n1)[C@@](C(O2)(C)C)(O)Cc1ccccc1

InChI 1/C23H21N3O4/c1-22(2)23(28,13-15-6-4-3-5-7-15)21(29-20-11-10-19(27)25-26-20)17-12-16(14-24)8-9-18(17)30-22/h3-12,21,28H,13H2,1-2H3,(H,25,27)/f/h25H

InChI_3D 1S/C23H21N3O4/c1-22(2)23(28,13-15-6-4-3-5-7-15)21(29-20-11-10-19(27)25-26-20)17-12-16(14-24)8-9-18(17)30-22/h3-12,21,28H,13H2,1-2H3,(H,25,27)/t21-,23+/m1/s1

AuxInfo 1/1/N:21,22,2,3,4,6,7,5,8,15,14,9,23,1,12,10,11,13,17,16,18,20,19,24,26,25,27,29,30,28/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3;d4;d5;;s1s5d9;s9;d6s7;s8d11;;d14;s14;s15;s11;s18;s19;s20;s20;s12s19;t1;d16;s17s25;d17;s13s20;s19;s16s18;s2;s3;s4;s5;s6;s7;s8;s9;s14;s15;s18;s21;s21;s21;s22;s22;s22;s23;s23;s26;s29;/rC:-.9341,-3.2221,0;6.8507,1.5411,0;5.9872,2.0457,0;6.8512,.5411,0;.6946,-3.8277,0;5.1155,1.5451,0;5.9795,.0405,0;1.6869,-3.6635,0;.4009,-2.1166,0;.0517,-3.0543,0;1.3859,-1.9436,0;5.1072,.54,0;2.0306,-2.717,0;;-.8674,.4976,0;.8674,.4976,0;-.8674,1.5027,0;1.7313,-1.0036,0;2.7224,-.8294,0;3.3672,-1.6029,0;4.8811,-2.4808,0;4.012,-.8385,0;4.24,.0421,0;-1.92,-3.3898,0;.8674,1.5027,0;0,2.0102,0;-1.7349,2.0002,0;3.0209,-2.5507,0;2.1263,.816,0;1.7327,-.0036,0;7.2843,1.7901,0;5.9891,2.5457,0;7.284,.2907,0;.5201,-4.2962,0;4.6839,1.7974,0;5.9798,-.4595,0;2.0064,-4.0481,0;.0811,-1.7323,0;0,-.5,0;-1.3001,.247,0;1.2391,-.9157,0;5.1319,-2.0482,0;4.6303,-2.9133,0;5.3136,-2.7316,0;4.3941,-1.1609,0;3.6298,-.5161,0;4.3343,-.4563,0;3.9911,.4757,0;4.489,-.3915,0;0,2.5102,0;2.4482,1.1985,0;

Duplicates CHEMBL104860

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104860.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104860.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104860.sdf

Formula	C₂₃H₂₁N₃O₄
MW	403.44
InChIKey	UBIWBYLUZIPQMQ-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.08
logP	2.90648
PSA	108.23
MR	109.883
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.7493
PM7_Total_Energy_ev	-4846.42131
PM7_Electronic_Energy_ev	-43019.67265
PM7_Dipole_Debye	7.26636
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.47
PM7_LUMO_Energy_ev	-1.062
PM7_COSMO_Area_square_ang	385.53
PM7_COSMO_Volue_cubic_ang	476.31
PM7_Electron_Affinity_ev	1.062
PM7_Ionization_Energy_ev	9.47
PM7_Energy_Gap_ev	8.408
PM7_Global_Hardness_ev	4.204
PM7_Global_Softness_ev	0.23786869647954328
PM7_Chemical_Potential_ev	-5.266
PM7_Electronigativity_ev	5.266
PM7_Back_Donation_Energy_ev	-1.051
PM7_Electrophilicity_ev	3.298139391056137
OPENEYE_Name	(3~{S},4~{R})-3-benzyl-3-hydroxy-2,2-dimethyl-4-[(6-oxo-1~{H}-pyridazin-3-yl)oxy]chromane-6-carbonitrile
SMILES	C(#N)c1ccc2c(c1)C(C(C(O2)(C)C)(Cc3ccccc3)O)Oc4ccc(=O)[nH]n4
Canonical_SMILES	N#Cc1ccc2c(c1)[C@@H](Oc1ccc(=O)[nH]n1)[C@@](C(O2)(C)C)(O)Cc1ccccc1
InChI	1/C23H21N3O4/c1-22(2)23(28,13-15-6-4-3-5-7-15)21(29-20-11-10-19(27)25-26-20)17-12-16(14-24)8-9-18(17)30-22/h3-12,21,28H,13H2,1-2H3,(H,25,27)/f/h25H
InChI_3D	1S/C23H21N3O4/c1-22(2)23(28,13-15-6-4-3-5-7-15)21(29-20-11-10-19(27)25-26-20)17-12-16(14-24)8-9-18(17)30-22/h3-12,21,28H,13H2,1-2H3,(H,25,27)/t21-,23+/m1/s1
AuxInfo	1/1/N:21,22,2,3,4,6,7,5,8,15,14,9,23,1,12,10,11,13,17,16,18,20,19,24,26,25,27,29,30,28/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3;d4;d5;;s1s5d9;s9;d6s7;s8d11;;d14;s14;s15;s11;s18;s19;s20;s20;s12s19;t1;d16;s17s25;d17;s13s20;s19;s16s18;s2;s3;s4;s5;s6;s7;s8;s9;s14;s15;s18;s21;s21;s21;s22;s22;s22;s23;s23;s26;s29;/rC:-.9341,-3.2221,0;6.8507,1.5411,0;5.9872,2.0457,0;6.8512,.5411,0;.6946,-3.8277,0;5.1155,1.5451,0;5.9795,.0405,0;1.6869,-3.6635,0;.4009,-2.1166,0;.0517,-3.0543,0;1.3859,-1.9436,0;5.1072,.54,0;2.0306,-2.717,0;;-.8674,.4976,0;.8674,.4976,0;-.8674,1.5027,0;1.7313,-1.0036,0;2.7224,-.8294,0;3.3672,-1.6029,0;4.8811,-2.4808,0;4.012,-.8385,0;4.24,.0421,0;-1.92,-3.3898,0;.8674,1.5027,0;0,2.0102,0;-1.7349,2.0002,0;3.0209,-2.5507,0;2.1263,.816,0;1.7327,-.0036,0;7.2843,1.7901,0;5.9891,2.5457,0;7.284,.2907,0;.5201,-4.2962,0;4.6839,1.7974,0;5.9798,-.4595,0;2.0064,-4.0481,0;.0811,-1.7323,0;0,-.5,0;-1.3001,.247,0;1.2391,-.9157,0;5.1319,-2.0482,0;4.6303,-2.9133,0;5.3136,-2.7316,0;4.3941,-1.1609,0;3.6298,-.5161,0;4.3343,-.4563,0;3.9911,.4757,0;4.489,-.3915,0;0,2.5102,0;2.4482,1.1985,0;
Duplicates	CHEMBL104860
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104860.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104860.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104860.sdf