CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100870_p7 (911)

Formula C₁₉H₂₄NO₂

MW 298.4

InChIKey JRNIKKDZNLWUQY-CAGUXWTKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.15

logP 3.8027

PSA 33.9

MR 93.9457

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 105.86289

PM7_Total_Energy_ev -3427.49497

PM7_Electronic_Energy_ev -25117.21245

PM7_Dipole_Debye 5.22537

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.141

PM7_LUMO_Energy_ev -3.928

PM7_COSMO_Area_square_ang 346.36

PM7_COSMO_Volue_cubic_ang 382.24

PM7_Electron_Affinity_ev 3.928

PM7_Ionization_Energy_ev 11.141

PM7_Energy_Gap_ev 7.213

PM7_Global_Hardness_ev 3.6065

PM7_Global_Softness_ev 0.2772771384999307

PM7_Chemical_Potential_ev -7.5345

PM7_Electronigativity_ev 7.5345

PM7_Back_Donation_Energy_ev -0.901625

PM7_Electrophilicity_ev 7.870329994454457

OPENEYE_Name 4-[2-(4-phenylpiperidin-1-ium-1-yl)ethoxy]phenol

SMILES c1ccc(cc1)C2CC[NH+](CC2)CCOc3ccc(cc3)O

Canonical_SMILES Oc1ccc(cc1)OCC[N@@H+]1CC[C@H](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/p+1/fC19H24NO2/h20H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/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;-.7455,6.9463,0;-2.377,7.5365,0;-1.0875,6.001,0;-2.719,6.5912,0;1.1236,-1.3417,0;-1.392,7.7092,0;-2.0759,5.8187,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1275,3.3488,0;-1.7718,4.1135,0;0,2.0104,0;-1.0519,8.6496,0;-2.4161,4.8783,0;2.7354,-3.2663,0;1.2591,-3.5285,0;3.2526,-1.8589,0;.2922,-2.3757,0;2.2875,-.7048,0;-.2534,7.0348,0;-2.6986,7.9193,0;-.7642,5.6196,0;-3.2115,6.5049,0;-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;-.7451,3.6709,0;-1.5099,3.0266,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-1.374,9.0319,0;.3221,2.3928,0;

Duplicates CHEMBL100870_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100870_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100870_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100870_p7.sdf

Formula	C₁₉H₂₄NO₂
MW	298.4
InChIKey	JRNIKKDZNLWUQY-CAGUXWTKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.15
logP	3.8027
PSA	33.9
MR	93.9457
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	105.86289
PM7_Total_Energy_ev	-3427.49497
PM7_Electronic_Energy_ev	-25117.21245
PM7_Dipole_Debye	5.22537
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.141
PM7_LUMO_Energy_ev	-3.928
PM7_COSMO_Area_square_ang	346.36
PM7_COSMO_Volue_cubic_ang	382.24
PM7_Electron_Affinity_ev	3.928
PM7_Ionization_Energy_ev	11.141
PM7_Energy_Gap_ev	7.213
PM7_Global_Hardness_ev	3.6065
PM7_Global_Softness_ev	0.2772771384999307
PM7_Chemical_Potential_ev	-7.5345
PM7_Electronigativity_ev	7.5345
PM7_Back_Donation_Energy_ev	-0.901625
PM7_Electrophilicity_ev	7.870329994454457
OPENEYE_Name	4-[2-(4-phenylpiperidin-1-ium-1-yl)ethoxy]phenol
SMILES	c1ccc(cc1)C2CC[NH+](CC2)CCOc3ccc(cc3)O
Canonical_SMILES	Oc1ccc(cc1)OCC[N@@H+]1CC[C@H](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/p+1/fC19H24NO2/h20H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/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;-.7455,6.9463,0;-2.377,7.5365,0;-1.0875,6.001,0;-2.719,6.5912,0;1.1236,-1.3417,0;-1.392,7.7092,0;-2.0759,5.8187,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1275,3.3488,0;-1.7718,4.1135,0;0,2.0104,0;-1.0519,8.6496,0;-2.4161,4.8783,0;2.7354,-3.2663,0;1.2591,-3.5285,0;3.2526,-1.8589,0;.2922,-2.3757,0;2.2875,-.7048,0;-.2534,7.0348,0;-2.6986,7.9193,0;-.7642,5.6196,0;-3.2115,6.5049,0;-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;-.7451,3.6709,0;-1.5099,3.0266,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-1.374,9.0319,0;.3221,2.3928,0;
Duplicates	CHEMBL100870_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100870_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100870_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100870_p7.sdf