CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104987_s0_p0 (5181)

Formula C₁₄H₂₁NO

MW 219.33

InChIKey IPSFGCUUHLOCEI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.67

logP 2.9195

PSA 23.47

MR 71.777

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.88737

PM7_Total_Energy_ev -2484.70808

PM7_Electronic_Energy_ev -17219.67291

PM7_Dipole_Debye 1.77995

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.495

PM7_LUMO_Energy_ev 0.065

PM7_COSMO_Area_square_ang 270.42

PM7_COSMO_Volue_cubic_ang 294.04

PM7_Electron_Affinity_ev -0.065

PM7_Ionization_Energy_ev 8.495

PM7_Energy_Gap_ev 8.56

PM7_Global_Hardness_ev 4.28

PM7_Global_Softness_ev 0.2336448598130841

PM7_Chemical_Potential_ev -4.215

PM7_Electronigativity_ev 4.215

PM7_Back_Donation_Energy_ev -1.07

PM7_Electrophilicity_ev 2.075493574766355

OPENEYE_Name 2-[(1~{S},3~{S})-1-propyl-3-piperidyl]phenol

SMILES c1ccc(c(c1)C2CCCN(C2)CCC)O

Canonical_SMILES CCCN1CCC[C@H](C1)c1ccccc1O

InChI 1/C14H21NO/c1-2-9-15-10-5-6-12(11-15)13-7-3-4-8-14(13)16/h3-4,7-8,12,16H,2,5-6,9-11H2,1H3

InChI_3D 1S/C14H21NO/c1-2-9-15-10-5-6-12(11-15)13-7-3-4-8-14(13)16/h3-4,7-8,12,16H,2,5-6,9-11H2,1H3/t12-/m1/s1

AuxInfo 1/0/N:12,13,1,2,7,8,3,4,14,9,10,11,5,6,15,16/rA:37cCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;;s5s8s10;;s12;s13;s9s10s14;s6;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s14;s14;s16;/rC:3.9181,1.9177,0;4.5647,1.1548,0;2.9331,1.745,0;4.2227,.2095,0;2.5912,.7997,0;3.2343,.0272,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,5.0104,0;0,4.0104,0;0,3.0104,0;0,2.0104,0;2.8941,-.9132,0;4.0882,2.3879,0;5.0568,1.2433,0;2.6115,2.1278,0;4.546,-.1719,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-.5,5.0104,0;.5,5.0104,0;0,5.5104,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;3.2163,-1.2955,0;

Duplicates CHEMBL104987_s0_p0;CHEMBL553528_m2_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104987_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104987_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104987_s0_p0.sdf

Formula	C₁₄H₂₁NO
MW	219.33
InChIKey	IPSFGCUUHLOCEI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.67
logP	2.9195
PSA	23.47
MR	71.777
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.88737
PM7_Total_Energy_ev	-2484.70808
PM7_Electronic_Energy_ev	-17219.67291
PM7_Dipole_Debye	1.77995
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.495
PM7_LUMO_Energy_ev	0.065
PM7_COSMO_Area_square_ang	270.42
PM7_COSMO_Volue_cubic_ang	294.04
PM7_Electron_Affinity_ev	-0.065
PM7_Ionization_Energy_ev	8.495
PM7_Energy_Gap_ev	8.56
PM7_Global_Hardness_ev	4.28
PM7_Global_Softness_ev	0.2336448598130841
PM7_Chemical_Potential_ev	-4.215
PM7_Electronigativity_ev	4.215
PM7_Back_Donation_Energy_ev	-1.07
PM7_Electrophilicity_ev	2.075493574766355
OPENEYE_Name	2-[(1~{S},3~{S})-1-propyl-3-piperidyl]phenol
SMILES	c1ccc(c(c1)C2CCCN(C2)CCC)O
Canonical_SMILES	CCCN1CCC[C@H](C1)c1ccccc1O
InChI	1/C14H21NO/c1-2-9-15-10-5-6-12(11-15)13-7-3-4-8-14(13)16/h3-4,7-8,12,16H,2,5-6,9-11H2,1H3
InChI_3D	1S/C14H21NO/c1-2-9-15-10-5-6-12(11-15)13-7-3-4-8-14(13)16/h3-4,7-8,12,16H,2,5-6,9-11H2,1H3/t12-/m1/s1
AuxInfo	1/0/N:12,13,1,2,7,8,3,4,14,9,10,11,5,6,15,16/rA:37cCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;;s5s8s10;;s12;s13;s9s10s14;s6;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s14;s14;s16;/rC:3.9181,1.9177,0;4.5647,1.1548,0;2.9331,1.745,0;4.2227,.2095,0;2.5912,.7997,0;3.2343,.0272,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,5.0104,0;0,4.0104,0;0,3.0104,0;0,2.0104,0;2.8941,-.9132,0;4.0882,2.3879,0;5.0568,1.2433,0;2.6115,2.1278,0;4.546,-.1719,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-.5,5.0104,0;.5,5.0104,0;0,5.5104,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;3.2163,-1.2955,0;
Duplicates	CHEMBL104987_s0_p0;CHEMBL553528_m2_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104987_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104987_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104987_s0_p0.sdf