CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100870_p0 (910)

Formula C₁₉H₂₃NO₂

MW 297.4

InChIKey JRNIKKDZNLWUQY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.15

logP 3.5885

PSA 32.7

MR 92.983

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.43381

PM7_Total_Energy_ev -3420.26109

PM7_Electronic_Energy_ev -24703.43407

PM7_Dipole_Debye 2.32124

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.658

PM7_LUMO_Energy_ev -0.09

PM7_COSMO_Area_square_ang 343.98

PM7_COSMO_Volue_cubic_ang 376.9

PM7_Electron_Affinity_ev 0.09

PM7_Ionization_Energy_ev 8.658

PM7_Energy_Gap_ev 8.568

PM7_Global_Hardness_ev 4.284

PM7_Global_Softness_ev 0.2334267040149393

PM7_Chemical_Potential_ev -4.374

PM7_Electronigativity_ev 4.374

PM7_Back_Donation_Energy_ev -1.071

PM7_Electrophilicity_ev 2.2329453781512605

OPENEYE_Name 4-[2-(4-phenyl-1-piperidyl)ethoxy]phenol

SMILES c1ccc(cc1)C2CCN(CC2)CCOc3ccc(cc3)O

Canonical_SMILES Oc1ccc(cc1)OCCN1CCC(CC1)c1ccccc1

InChI 1/C19H23NO2/c21-18-6-8-19(9-7-18)22-15-14-20-12-10-17(11-13-20)16-4-2-1-3-5-16/h1-9,17,21H,10-15H2

InChI_3D 1S/C19H23NO2/c21-18-6-8-19(9-7-18)22-15-14-20-12-10-17(11-13-20)16-4-2-1-3-5-16/h1-9,17,21H,10-15H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,13,14,15,16,18,19,10,17,11,12,20,21,22/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:45nCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s13;s14;s10s13s14;;s18;s15s16s18;s11;s12s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s21;/rC:2.4144,-2.883,0;1.4298,-3.0585,0;2.76,-1.9446,0;.7845,-2.2879,0;2.1146,-1.1739,0;2.61,5.5156,0;1.7425,7.0181,0;1.7395,5.013,0;.872,6.5155,0;1.1236,-1.3417,0;2.6071,6.5156,0;.866,5.5104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,3.0104,0;0,4.0104,0;0,2.0104,0;3.4731,7.0156,0;0,5.0104,0;2.7354,-3.2663,0;1.2591,-3.5285,0;3.2526,-1.8589,0;.2922,-2.3757,0;2.2875,-.7048,0;3.0434,5.2662,0;1.7432,7.5181,0;1.7409,4.513,0;.4397,6.7668,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;.5,3.0104,0;-.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;3.4731,7.5156,0;

Duplicates CHEMBL100870_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100870_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100870_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100870_p0.sdf

Formula	C₁₉H₂₃NO₂
MW	297.4
InChIKey	JRNIKKDZNLWUQY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.15
logP	3.5885
PSA	32.7
MR	92.983
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.43381
PM7_Total_Energy_ev	-3420.26109
PM7_Electronic_Energy_ev	-24703.43407
PM7_Dipole_Debye	2.32124
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.658
PM7_LUMO_Energy_ev	-0.09
PM7_COSMO_Area_square_ang	343.98
PM7_COSMO_Volue_cubic_ang	376.9
PM7_Electron_Affinity_ev	0.09
PM7_Ionization_Energy_ev	8.658
PM7_Energy_Gap_ev	8.568
PM7_Global_Hardness_ev	4.284
PM7_Global_Softness_ev	0.2334267040149393
PM7_Chemical_Potential_ev	-4.374
PM7_Electronigativity_ev	4.374
PM7_Back_Donation_Energy_ev	-1.071
PM7_Electrophilicity_ev	2.2329453781512605
OPENEYE_Name	4-[2-(4-phenyl-1-piperidyl)ethoxy]phenol
SMILES	c1ccc(cc1)C2CCN(CC2)CCOc3ccc(cc3)O
Canonical_SMILES	Oc1ccc(cc1)OCCN1CCC(CC1)c1ccccc1
InChI	1/C19H23NO2/c21-18-6-8-19(9-7-18)22-15-14-20-12-10-17(11-13-20)16-4-2-1-3-5-16/h1-9,17,21H,10-15H2
InChI_3D	1S/C19H23NO2/c21-18-6-8-19(9-7-18)22-15-14-20-12-10-17(11-13-20)16-4-2-1-3-5-16/h1-9,17,21H,10-15H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,13,14,15,16,18,19,10,17,11,12,20,21,22/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:45nCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s13;s14;s10s13s14;;s18;s15s16s18;s11;s12s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s21;/rC:2.4144,-2.883,0;1.4298,-3.0585,0;2.76,-1.9446,0;.7845,-2.2879,0;2.1146,-1.1739,0;2.61,5.5156,0;1.7425,7.0181,0;1.7395,5.013,0;.872,6.5155,0;1.1236,-1.3417,0;2.6071,6.5156,0;.866,5.5104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,3.0104,0;0,4.0104,0;0,2.0104,0;3.4731,7.0156,0;0,5.0104,0;2.7354,-3.2663,0;1.2591,-3.5285,0;3.2526,-1.8589,0;.2922,-2.3757,0;2.2875,-.7048,0;3.0434,5.2662,0;1.7432,7.5181,0;1.7409,4.513,0;.4397,6.7668,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;.5,3.0104,0;-.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;3.4731,7.5156,0;
Duplicates	CHEMBL100870_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100870_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100870_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100870_p0.sdf