CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195416_p0 (2538133)

Formula C₂₁H₂₆N₂O₃

MW 354.45

InChIKey USIJOWDRRISYGX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.43

logP 3.3877

PSA 76.82

MR 108.445

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.25121

PM7_Total_Energy_ev -4187.95787

PM7_Electronic_Energy_ev -32782.63226

PM7_Dipole_Debye 3.24906

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.416

PM7_LUMO_Energy_ev -0.495

PM7_COSMO_Area_square_ang 391.13

PM7_COSMO_Volue_cubic_ang 441.15

PM7_Electron_Affinity_ev 0.495

PM7_Ionization_Energy_ev 8.416

PM7_Energy_Gap_ev 7.921

PM7_Global_Hardness_ev 3.9605

PM7_Global_Softness_ev 0.2524933720489837

PM7_Chemical_Potential_ev -4.4555

PM7_Electronigativity_ev 4.4555

PM7_Back_Donation_Energy_ev -0.990125

PM7_Electrophilicity_ev 2.506183594243151

OPENEYE_Name 4-(hydroxymethyl)-5-[(~{E})-2-[3-hydroxy-4-(1-piperidylmethyl)phenyl]vinyl]-2-methyl-pyridin-3-ol

SMILES c1cc(c(cc1C=Cc2cnc(c(c2CO)O)C)O)CN3CCCCC3

Canonical_SMILES OCc1c(/C=C/c2ccc(c(c2)O)CN2CCCCC2)cnc(c1O)C

InChI 1/C21H26N2O3/c1-15-21(26)19(14-24)17(12-22-15)7-5-16-6-8-18(20(25)11-16)13-23-9-3-2-4-10-23/h5-8,11-12,24-26H,2-4,9-10,13-14H2,1H3

InChI_3D 1S/C21H26N2O3/c1-15-21(26)19(14-24)17(12-22-15)7-5-16-6-8-18(20(25)11-16)13-23-9-3-2-4-10-23/h5-8,11-12,24-26H,2-4,9-10,13-14H2,1H3/b7-5+

AuxInfo 1/0/N:19,14,15,16,12,1,13,2,17,18,3,4,20,21,11,5,6,7,8,9,10,22,23,26,24,25/E:(3,4)(9,10)/rA:52nCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;d4;s2;s6;s3d7;d8;s10;s5;s6w12;;s14;s14;s15;s16;s11;s7;s8;s4d11;s17s18s20;s9;s10;s21;s1;s2;s3;s4;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s24;s25;s26;/rC:-4.3323,.4912,0;-5.1998,-.0063,0;-3.4648,-1.0115,0;-.8675,1.5027,0;-3.4648,-.0063,0;-.8675,.4975,0;-5.1998,-1.0115,0;;-4.3323,-1.5192,0;.8675,.4975,0;.8675,1.5027,0;-2.5995,.495,0;-1.7328,-.0038,0;-8.6789,-3.0064,0;-7.8157,-3.5115,0;-8.6788,-2.0064,0;-6.9437,-3.0115,0;-7.8068,-1.5064,0;1.735,2.0001,0;-6.0673,-1.5089,0;0,-1,0;0,2.0104,0;-6.9348,-2.0064,0;-4.3323,-2.5192,0;1.7328,-.0038,0;0,-2,0;-4.3323,.9912,0;-5.6325,.2444,0;-3.0311,-1.2602,0;-1.3012,1.7514,0;-2.6003,.995,0;-1.7321,-.5038,0;-9.1711,-2.9186,0;-8.8517,-3.4756,0;-8.139,-3.8929,0;-7.4959,-3.8958,0;-8.8489,-1.5362,0;-9.1713,-2.0927,0;-6.775,-3.4821,0;-6.4507,-2.928,0;-7.4858,-1.123,0;-8.1278,-1.123,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-6.3161,-1.0752,0;-5.8186,-1.9427,0;.5,-1,0;-.5,-1,0;-4.7654,-2.7692,0;2.1662,.2456,0;.433,-2.25,0;

Duplicates CHEMBL5195416_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195416_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195416_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195416_p0.sdf

Formula	C₂₁H₂₆N₂O₃
MW	354.45
InChIKey	USIJOWDRRISYGX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.43
logP	3.3877
PSA	76.82
MR	108.445
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.25121
PM7_Total_Energy_ev	-4187.95787
PM7_Electronic_Energy_ev	-32782.63226
PM7_Dipole_Debye	3.24906
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.416
PM7_LUMO_Energy_ev	-0.495
PM7_COSMO_Area_square_ang	391.13
PM7_COSMO_Volue_cubic_ang	441.15
PM7_Electron_Affinity_ev	0.495
PM7_Ionization_Energy_ev	8.416
PM7_Energy_Gap_ev	7.921
PM7_Global_Hardness_ev	3.9605
PM7_Global_Softness_ev	0.2524933720489837
PM7_Chemical_Potential_ev	-4.4555
PM7_Electronigativity_ev	4.4555
PM7_Back_Donation_Energy_ev	-0.990125
PM7_Electrophilicity_ev	2.506183594243151
OPENEYE_Name	4-(hydroxymethyl)-5-[(~{E})-2-[3-hydroxy-4-(1-piperidylmethyl)phenyl]vinyl]-2-methyl-pyridin-3-ol
SMILES	c1cc(c(cc1C=Cc2cnc(c(c2CO)O)C)O)CN3CCCCC3
Canonical_SMILES	OCc1c(/C=C/c2ccc(c(c2)O)CN2CCCCC2)cnc(c1O)C
InChI	1/C21H26N2O3/c1-15-21(26)19(14-24)17(12-22-15)7-5-16-6-8-18(20(25)11-16)13-23-9-3-2-4-10-23/h5-8,11-12,24-26H,2-4,9-10,13-14H2,1H3
InChI_3D	1S/C21H26N2O3/c1-15-21(26)19(14-24)17(12-22-15)7-5-16-6-8-18(20(25)11-16)13-23-9-3-2-4-10-23/h5-8,11-12,24-26H,2-4,9-10,13-14H2,1H3/b7-5+
AuxInfo	1/0/N:19,14,15,16,12,1,13,2,17,18,3,4,20,21,11,5,6,7,8,9,10,22,23,26,24,25/E:(3,4)(9,10)/rA:52nCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;d4;s2;s6;s3d7;d8;s10;s5;s6w12;;s14;s14;s15;s16;s11;s7;s8;s4d11;s17s18s20;s9;s10;s21;s1;s2;s3;s4;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s24;s25;s26;/rC:-4.3323,.4912,0;-5.1998,-.0063,0;-3.4648,-1.0115,0;-.8675,1.5027,0;-3.4648,-.0063,0;-.8675,.4975,0;-5.1998,-1.0115,0;;-4.3323,-1.5192,0;.8675,.4975,0;.8675,1.5027,0;-2.5995,.495,0;-1.7328,-.0038,0;-8.6789,-3.0064,0;-7.8157,-3.5115,0;-8.6788,-2.0064,0;-6.9437,-3.0115,0;-7.8068,-1.5064,0;1.735,2.0001,0;-6.0673,-1.5089,0;0,-1,0;0,2.0104,0;-6.9348,-2.0064,0;-4.3323,-2.5192,0;1.7328,-.0038,0;0,-2,0;-4.3323,.9912,0;-5.6325,.2444,0;-3.0311,-1.2602,0;-1.3012,1.7514,0;-2.6003,.995,0;-1.7321,-.5038,0;-9.1711,-2.9186,0;-8.8517,-3.4756,0;-8.139,-3.8929,0;-7.4959,-3.8958,0;-8.8489,-1.5362,0;-9.1713,-2.0927,0;-6.775,-3.4821,0;-6.4507,-2.928,0;-7.4858,-1.123,0;-8.1278,-1.123,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-6.3161,-1.0752,0;-5.8186,-1.9427,0;.5,-1,0;-.5,-1,0;-4.7654,-2.7692,0;2.1662,.2456,0;.433,-2.25,0;
Duplicates	CHEMBL5195416_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195416_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195416_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195416_p0.sdf