CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103472_p0 (3573)

Formula C₂₁H₂₇NO₂

MW 325.45

InChIKey DVCPCUJMFMTNPA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 7

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 3.77

logP 3.972

PSA 32.7

MR 102.756

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.96104

PM7_Total_Energy_ev -3720.40598

PM7_Electronic_Energy_ev -28225.14327

PM7_Dipole_Debye 2.7803

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.632

PM7_LUMO_Energy_ev -0.067

PM7_COSMO_Area_square_ang 382.77

PM7_COSMO_Volue_cubic_ang 422.88

PM7_Electron_Affinity_ev 0.067

PM7_Ionization_Energy_ev 8.632

PM7_Energy_Gap_ev 8.565

PM7_Global_Hardness_ev 4.2825

PM7_Global_Softness_ev 0.23350846468184472

PM7_Chemical_Potential_ev -4.3495

PM7_Electronigativity_ev 4.3495

PM7_Back_Donation_Energy_ev -1.070625

PM7_Electrophilicity_ev 2.2087741097489784

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

SMILES c1cc(ccc1C)CC2CCN(CC2)CCOc3ccc(cc3)O

Canonical_SMILES Cc1ccc(cc1)CC1CCN(CC1)CCOc1ccc(cc1)O

InChI 1/C21H27NO2/c1-17-2-4-18(5-3-17)16-19-10-12-22(13-11-19)14-15-24-21-8-6-20(23)7-9-21/h2-9,19,23H,10-16H2,1H3

InChI_3D 1S/C21H27NO2/c1-17-2-4-18(5-3-17)16-19-10-12-22(13-11-19)14-15-24-21-8-6-20(23)7-9-21/h2-9,19,23H,10-16H2,1H3

AuxInfo 1/0/N:18,1,2,3,4,5,6,7,8,13,14,15,16,20,21,19,9,10,17,11,12,22,23,24/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:51nCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;;;s13;s14;s13s14;s9;s10s17;;s20;s15s16s20;s11;s12s21;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s23;/rC:-3.4021,-2.7112,0;-2.0719,-3.8252,0;-2.7567,-1.9406,0;-1.4265,-3.0545,0;2.61,5.5156,0;1.7425,7.0181,0;1.7395,5.013,0;.872,6.5155,0;-3.0564,-3.6496,0;-1.7656,-2.1083,0;2.6071,6.5156,0;.866,5.5104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-3.6984,-4.4163,0;-1.1236,-1.3417,0;0,3.0104,0;0,4.0104,0;0,2.0104,0;3.4731,7.0156,0;0,5.0104,0;-3.8947,-2.6256,0;-1.9011,-4.2951,0;-2.9295,-1.4714,0;-.9343,-3.1423,0;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;-3.3151,-4.7373,0;-4.0818,-4.0953,0;-4.0195,-4.7996,0;-1.5069,-1.0206,0;-.7402,-1.6627,0;.5,3.0104,0;-.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;3.4731,7.5156,0;

Duplicates CHEMBL103472_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103472_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103472_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103472_p0.sdf

Formula	C₂₁H₂₇NO₂
MW	325.45
InChIKey	DVCPCUJMFMTNPA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	7
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	3.77
logP	3.972
PSA	32.7
MR	102.756
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.96104
PM7_Total_Energy_ev	-3720.40598
PM7_Electronic_Energy_ev	-28225.14327
PM7_Dipole_Debye	2.7803
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.632
PM7_LUMO_Energy_ev	-0.067
PM7_COSMO_Area_square_ang	382.77
PM7_COSMO_Volue_cubic_ang	422.88
PM7_Electron_Affinity_ev	0.067
PM7_Ionization_Energy_ev	8.632
PM7_Energy_Gap_ev	8.565
PM7_Global_Hardness_ev	4.2825
PM7_Global_Softness_ev	0.23350846468184472
PM7_Chemical_Potential_ev	-4.3495
PM7_Electronigativity_ev	4.3495
PM7_Back_Donation_Energy_ev	-1.070625
PM7_Electrophilicity_ev	2.2087741097489784
OPENEYE_Name	4-[2-[4-(p-tolylmethyl)-1-piperidyl]ethoxy]phenol
SMILES	c1cc(ccc1C)CC2CCN(CC2)CCOc3ccc(cc3)O
Canonical_SMILES	Cc1ccc(cc1)CC1CCN(CC1)CCOc1ccc(cc1)O
InChI	1/C21H27NO2/c1-17-2-4-18(5-3-17)16-19-10-12-22(13-11-19)14-15-24-21-8-6-20(23)7-9-21/h2-9,19,23H,10-16H2,1H3
InChI_3D	1S/C21H27NO2/c1-17-2-4-18(5-3-17)16-19-10-12-22(13-11-19)14-15-24-21-8-6-20(23)7-9-21/h2-9,19,23H,10-16H2,1H3
AuxInfo	1/0/N:18,1,2,3,4,5,6,7,8,13,14,15,16,20,21,19,9,10,17,11,12,22,23,24/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:51nCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;;;s13;s14;s13s14;s9;s10s17;;s20;s15s16s20;s11;s12s21;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s23;/rC:-3.4021,-2.7112,0;-2.0719,-3.8252,0;-2.7567,-1.9406,0;-1.4265,-3.0545,0;2.61,5.5156,0;1.7425,7.0181,0;1.7395,5.013,0;.872,6.5155,0;-3.0564,-3.6496,0;-1.7656,-2.1083,0;2.6071,6.5156,0;.866,5.5104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-3.6984,-4.4163,0;-1.1236,-1.3417,0;0,3.0104,0;0,4.0104,0;0,2.0104,0;3.4731,7.0156,0;0,5.0104,0;-3.8947,-2.6256,0;-1.9011,-4.2951,0;-2.9295,-1.4714,0;-.9343,-3.1423,0;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;-3.3151,-4.7373,0;-4.0818,-4.0953,0;-4.0195,-4.7996,0;-1.5069,-1.0206,0;-.7402,-1.6627,0;.5,3.0104,0;-.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;3.4731,7.5156,0;
Duplicates	CHEMBL103472_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103472_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103472_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103472_p0.sdf