CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198868_p0 (2541816)

Formula C₁₉H₃₁NO₃

MW 321.46

InChIKey XGCHBVUAMMRINO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 12

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.64

logP 3.0377

PSA 52.93

MR 98.2178

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.10373

PM7_Total_Energy_ev -3824.61413

PM7_Electronic_Energy_ev -28529.01339

PM7_Dipole_Debye 0.7268

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.648

PM7_LUMO_Energy_ev 0.036

PM7_COSMO_Area_square_ang 394.78

PM7_COSMO_Volue_cubic_ang 429.85

PM7_Electron_Affinity_ev -0.036

PM7_Ionization_Energy_ev 8.648

PM7_Energy_Gap_ev 8.684

PM7_Global_Hardness_ev 4.342

PM7_Global_Softness_ev 0.2303086135421465

PM7_Chemical_Potential_ev -4.306

PM7_Electronigativity_ev 4.306

PM7_Back_Donation_Energy_ev -1.0855

PM7_Electrophilicity_ev 2.1351492399815752

OPENEYE_Name 5-(8-hydroxyoctyl)-2-(morpholinomethyl)phenol

SMILES c1cc(c(cc1CCCCCCCCO)O)CN2CCOCC2

Canonical_SMILES OCCCCCCCCc1ccc(c(c1)O)CN1CCOCC1

InChI 1/C19H31NO3/c21-12-6-4-2-1-3-5-7-17-8-9-18(19(22)15-17)16-20-10-13-23-14-11-20/h8-9,15,21-22H,1-7,10-14,16H2

InChI_3D 1S/C19H31NO3/c21-12-6-4-2-1-3-5-7-17-8-9-18(19(22)15-17)16-20-10-13-23-14-11-20/h8-9,15,21-22H,1-7,10-14,16H2

AuxInfo 1/0/N:15,16,14,17,13,18,11,1,2,7,8,19,9,10,3,12,4,5,6,20,23,22,21/E:(10,11)(13,14)/rA:54nCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s7;s8;s4;s5;s11;s13;s14;s15;s16;s17;s18;s7s8s12;s9s10;s6;s19;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;s23;/rC:-.0046,-3.9976,0;-.0045,-2.9975,0;1.7306,-4.0026,0;.8586,-4.5026,0;.8675,-2.4975,0;1.7395,-2.9975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8542,-5.5026,0;.8675,-1.4975,0;.8498,-6.5026,0;.8454,-7.5026,0;.841,-8.5026,0;.8366,-9.5026,0;.8322,-10.5026,0;.8278,-11.5026,0;.8233,-12.5026,0;.8675,-.4975,0;.8675,1.5129,0;2.607,-2.5001,0;.8189,-13.5026,0;-.4383,-4.2463,0;-.4371,-2.7469,0;2.1621,-4.2552,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;1.3542,-5.5048,0;.3542,-5.5004,0;.3675,-1.4975,0;1.3675,-1.4975,0;1.3498,-6.5048,0;.3498,-6.5004,0;1.3454,-7.5048,0;.3454,-7.5004,0;1.3409,-8.5048,0;.341,-8.5004,0;1.3365,-9.5048,0;.3366,-9.5004,0;1.3321,-10.5048,0;.3322,-10.5004,0;1.3277,-11.5048,0;.3278,-11.5004,0;1.3233,-12.5048,0;.3234,-12.5004,0;2.6084,-2.0001,0;1.2509,-13.7545,0;

Duplicates CHEMBL5198868_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198868_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198868_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198868_p0.sdf

Formula	C₁₉H₃₁NO₃
MW	321.46
InChIKey	XGCHBVUAMMRINO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	12
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.64
logP	3.0377
PSA	52.93
MR	98.2178
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.10373
PM7_Total_Energy_ev	-3824.61413
PM7_Electronic_Energy_ev	-28529.01339
PM7_Dipole_Debye	0.7268
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.648
PM7_LUMO_Energy_ev	0.036
PM7_COSMO_Area_square_ang	394.78
PM7_COSMO_Volue_cubic_ang	429.85
PM7_Electron_Affinity_ev	-0.036
PM7_Ionization_Energy_ev	8.648
PM7_Energy_Gap_ev	8.684
PM7_Global_Hardness_ev	4.342
PM7_Global_Softness_ev	0.2303086135421465
PM7_Chemical_Potential_ev	-4.306
PM7_Electronigativity_ev	4.306
PM7_Back_Donation_Energy_ev	-1.0855
PM7_Electrophilicity_ev	2.1351492399815752
OPENEYE_Name	5-(8-hydroxyoctyl)-2-(morpholinomethyl)phenol
SMILES	c1cc(c(cc1CCCCCCCCO)O)CN2CCOCC2
Canonical_SMILES	OCCCCCCCCc1ccc(c(c1)O)CN1CCOCC1
InChI	1/C19H31NO3/c21-12-6-4-2-1-3-5-7-17-8-9-18(19(22)15-17)16-20-10-13-23-14-11-20/h8-9,15,21-22H,1-7,10-14,16H2
InChI_3D	1S/C19H31NO3/c21-12-6-4-2-1-3-5-7-17-8-9-18(19(22)15-17)16-20-10-13-23-14-11-20/h8-9,15,21-22H,1-7,10-14,16H2
AuxInfo	1/0/N:15,16,14,17,13,18,11,1,2,7,8,19,9,10,3,12,4,5,6,20,23,22,21/E:(10,11)(13,14)/rA:54nCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s7;s8;s4;s5;s11;s13;s14;s15;s16;s17;s18;s7s8s12;s9s10;s6;s19;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;s23;/rC:-.0046,-3.9976,0;-.0045,-2.9975,0;1.7306,-4.0026,0;.8586,-4.5026,0;.8675,-2.4975,0;1.7395,-2.9975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8542,-5.5026,0;.8675,-1.4975,0;.8498,-6.5026,0;.8454,-7.5026,0;.841,-8.5026,0;.8366,-9.5026,0;.8322,-10.5026,0;.8278,-11.5026,0;.8233,-12.5026,0;.8675,-.4975,0;.8675,1.5129,0;2.607,-2.5001,0;.8189,-13.5026,0;-.4383,-4.2463,0;-.4371,-2.7469,0;2.1621,-4.2552,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;1.3542,-5.5048,0;.3542,-5.5004,0;.3675,-1.4975,0;1.3675,-1.4975,0;1.3498,-6.5048,0;.3498,-6.5004,0;1.3454,-7.5048,0;.3454,-7.5004,0;1.3409,-8.5048,0;.341,-8.5004,0;1.3365,-9.5048,0;.3366,-9.5004,0;1.3321,-10.5048,0;.3322,-10.5004,0;1.3277,-11.5048,0;.3278,-11.5004,0;1.3233,-12.5048,0;.3234,-12.5004,0;2.6084,-2.0001,0;1.2509,-13.7545,0;
Duplicates	CHEMBL5198868_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198868_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198868_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198868_p0.sdf