CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192958_p0 (2535407)

Formula C₁₉H₃₁NO₂

MW 305.46

InChIKey VRQQAIWQGVYCKZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 12

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.88

logP 3.8013

PSA 43.7

MR 97.1328

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.66735

PM7_Total_Energy_ev -3529.58242

PM7_Electronic_Energy_ev -26308.96941

PM7_Dipole_Debye 1.58688

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.494

PM7_LUMO_Energy_ev 0.149

PM7_COSMO_Area_square_ang 387.29

PM7_COSMO_Volue_cubic_ang 419.44

PM7_Electron_Affinity_ev -0.149

PM7_Ionization_Energy_ev 8.494

PM7_Energy_Gap_ev 8.643

PM7_Global_Hardness_ev 4.3215

PM7_Global_Softness_ev 0.23140113386555594

PM7_Chemical_Potential_ev -4.1725

PM7_Electronigativity_ev 4.1725

PM7_Back_Donation_Energy_ev -1.080375

PM7_Electrophilicity_ev 2.0143186682864744

OPENEYE_Name 5-(8-hydroxyoctyl)-2-(pyrrolidin-1-ylmethyl)phenol

SMILES c1cc(c(cc1CCCCCCCCO)O)CN2CCCC2

Canonical_SMILES OCCCCCCCCc1ccc(c(c1)O)CN1CCCC1

InChI 1/C19H31NO2/c21-14-8-4-2-1-3-5-9-17-10-11-18(19(22)15-17)16-20-12-6-7-13-20/h10-11,15,21-22H,1-9,12-14,16H2

InChI_3D 1S/C19H31NO2/c21-14-8-4-2-1-3-5-9-17-10-11-18(19(22)15-17)16-20-12-6-7-13-20/h10-11,15,21-22H,1-9,12-14,16H2

AuxInfo 1/0/N:15,16,14,17,13,7,8,18,11,1,2,9,10,19,3,12,4,5,6,20,22,21/E:(6,7)(12,13)/rA:53nCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;s7;s8;s4;s5;s11;s13;s14;s15;s16;s17;s18;s9s10s12;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;s21;s22;/rC:1.3675,5.044,0;1.369,4.044,0;-.3676,5.0464,0;.5036,5.5477,0;.4977,3.5426,0;-.375,4.0413,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.5065,6.5477,0;.4993,2.5426,0;.5094,7.5477,0;.5122,8.5477,0;.5151,9.5477,0;.518,10.5477,0;.5209,11.5477,0;.5237,12.5477,0;.5266,13.5477,0;.5008,1.5426,0;-1.2417,3.5425,0;.5295,14.5477,0;1.8009,5.2934,0;1.802,3.794,0;-.7995,5.2983,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.0065,6.5492,0;1.0065,6.5463,0;.9993,2.5434,0;-.0007,2.5418,0;.0094,7.5492,0;1.0094,7.5463,0;.0122,8.5492,0;1.0122,8.5463,0;.0151,9.5492,0;1.0151,9.5463,0;.018,10.5492,0;1.018,10.5463,0;.0209,11.5492,0;1.0209,11.5463,0;.0237,12.5492,0;1.0237,12.5463,0;.0266,13.5492,0;1.0266,13.5463,0;-1.2424,3.0425,0;.0972,14.799,0;

Duplicates CHEMBL5192958_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192958_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192958_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192958_p0.sdf

Formula	C₁₉H₃₁NO₂
MW	305.46
InChIKey	VRQQAIWQGVYCKZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	12
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.88
logP	3.8013
PSA	43.7
MR	97.1328
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.66735
PM7_Total_Energy_ev	-3529.58242
PM7_Electronic_Energy_ev	-26308.96941
PM7_Dipole_Debye	1.58688
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.494
PM7_LUMO_Energy_ev	0.149
PM7_COSMO_Area_square_ang	387.29
PM7_COSMO_Volue_cubic_ang	419.44
PM7_Electron_Affinity_ev	-0.149
PM7_Ionization_Energy_ev	8.494
PM7_Energy_Gap_ev	8.643
PM7_Global_Hardness_ev	4.3215
PM7_Global_Softness_ev	0.23140113386555594
PM7_Chemical_Potential_ev	-4.1725
PM7_Electronigativity_ev	4.1725
PM7_Back_Donation_Energy_ev	-1.080375
PM7_Electrophilicity_ev	2.0143186682864744
OPENEYE_Name	5-(8-hydroxyoctyl)-2-(pyrrolidin-1-ylmethyl)phenol
SMILES	c1cc(c(cc1CCCCCCCCO)O)CN2CCCC2
Canonical_SMILES	OCCCCCCCCc1ccc(c(c1)O)CN1CCCC1
InChI	1/C19H31NO2/c21-14-8-4-2-1-3-5-9-17-10-11-18(19(22)15-17)16-20-12-6-7-13-20/h10-11,15,21-22H,1-9,12-14,16H2
InChI_3D	1S/C19H31NO2/c21-14-8-4-2-1-3-5-9-17-10-11-18(19(22)15-17)16-20-12-6-7-13-20/h10-11,15,21-22H,1-9,12-14,16H2
AuxInfo	1/0/N:15,16,14,17,13,7,8,18,11,1,2,9,10,19,3,12,4,5,6,20,22,21/E:(6,7)(12,13)/rA:53nCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;s7;s8;s4;s5;s11;s13;s14;s15;s16;s17;s18;s9s10s12;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;s21;s22;/rC:1.3675,5.044,0;1.369,4.044,0;-.3676,5.0464,0;.5036,5.5477,0;.4977,3.5426,0;-.375,4.0413,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.5065,6.5477,0;.4993,2.5426,0;.5094,7.5477,0;.5122,8.5477,0;.5151,9.5477,0;.518,10.5477,0;.5209,11.5477,0;.5237,12.5477,0;.5266,13.5477,0;.5008,1.5426,0;-1.2417,3.5425,0;.5295,14.5477,0;1.8009,5.2934,0;1.802,3.794,0;-.7995,5.2983,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.0065,6.5492,0;1.0065,6.5463,0;.9993,2.5434,0;-.0007,2.5418,0;.0094,7.5492,0;1.0094,7.5463,0;.0122,8.5492,0;1.0122,8.5463,0;.0151,9.5492,0;1.0151,9.5463,0;.018,10.5492,0;1.018,10.5463,0;.0209,11.5492,0;1.0209,11.5463,0;.0237,12.5492,0;1.0237,12.5463,0;.0266,13.5492,0;1.0266,13.5463,0;-1.2424,3.0425,0;.0972,14.799,0;
Duplicates	CHEMBL5192958_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192958_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192958_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192958_p0.sdf