CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100952_p0 (1002)

Formula C₁₇H₂₀N₂O

MW 268.36

InChIKey FPVKDWNGSLXDRY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 1

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 2.31

logP 2.7173

PSA 26.71

MR 89.212

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.57834

PM7_Total_Energy_ev -3024.52614

PM7_Electronic_Energy_ev -21976.59629

PM7_Dipole_Debye 1.10026

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.826

PM7_LUMO_Energy_ev 0.205

PM7_COSMO_Area_square_ang 306.55

PM7_COSMO_Volue_cubic_ang 342.68

PM7_Electron_Affinity_ev -0.205

PM7_Ionization_Energy_ev 7.826

PM7_Energy_Gap_ev 8.031

PM7_Global_Hardness_ev 4.0155

PM7_Global_Softness_ev 0.24903498941601296

PM7_Chemical_Potential_ev -3.8105

PM7_Electronigativity_ev 3.8105

PM7_Back_Donation_Energy_ev -1.003875

PM7_Electrophilicity_ev 1.8079828477151039

OPENEYE_Name 2-(4-benzylpiperazin-1-yl)phenol

SMILES c1ccc(cc1)CN2CCN(CC2)c3ccccc3O

Canonical_SMILES Oc1ccccc1N1CCN(CC1)Cc1ccccc1

InChI 1/C17H20N2O/c20-17-9-5-4-8-16(17)19-12-10-18(11-13-19)14-15-6-2-1-3-7-15/h1-9,20H,10-14H2

InChI_3D 1S/C17H20N2O/c20-17-9-5-4-8-16(17)19-12-10-18(11-13-19)14-15-6-2-1-3-7-15/h1-9,20H,10-14H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,15,16,13,14,17,10,11,12,19,18,20/E:(2,3)(6,7)(10,11)(12,13)/rA:40nCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;;s13;s14;s10;s11s13s14;s15s16s17;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s20;/rC:.8674,5.523,0;1.7349,5.0255,0;-.0001,5.0255,0;1.7395,-2.9977,0;.8763,-3.5027,0;1.7349,4.0203,0;-.0001,4.0203,0;1.7394,-1.9976,0;.0043,-3.0027,0;.8674,3.5126,0;.8674,-1.4976,0;-.0046,-1.9976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;-.8721,-1.5002,0;.8674,6.023,0;2.1676,5.2761,0;-.4327,5.2761,0;2.1732,-3.2464,0;.8785,-4.0027,0;2.1686,3.7716,0;-.4338,3.7716,0;2.172,-1.747,0;-.4272,-3.2553,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.3674,2.5126,0;.3674,2.5126,0;-1.3043,-1.7514,0;

Duplicates CHEMBL100952_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100952_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100952_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100952_p0.sdf

Formula	C₁₇H₂₀N₂O
MW	268.36
InChIKey	FPVKDWNGSLXDRY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	1
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	2.31
logP	2.7173
PSA	26.71
MR	89.212
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.57834
PM7_Total_Energy_ev	-3024.52614
PM7_Electronic_Energy_ev	-21976.59629
PM7_Dipole_Debye	1.10026
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.826
PM7_LUMO_Energy_ev	0.205
PM7_COSMO_Area_square_ang	306.55
PM7_COSMO_Volue_cubic_ang	342.68
PM7_Electron_Affinity_ev	-0.205
PM7_Ionization_Energy_ev	7.826
PM7_Energy_Gap_ev	8.031
PM7_Global_Hardness_ev	4.0155
PM7_Global_Softness_ev	0.24903498941601296
PM7_Chemical_Potential_ev	-3.8105
PM7_Electronigativity_ev	3.8105
PM7_Back_Donation_Energy_ev	-1.003875
PM7_Electrophilicity_ev	1.8079828477151039
OPENEYE_Name	2-(4-benzylpiperazin-1-yl)phenol
SMILES	c1ccc(cc1)CN2CCN(CC2)c3ccccc3O
Canonical_SMILES	Oc1ccccc1N1CCN(CC1)Cc1ccccc1
InChI	1/C17H20N2O/c20-17-9-5-4-8-16(17)19-12-10-18(11-13-19)14-15-6-2-1-3-7-15/h1-9,20H,10-14H2
InChI_3D	1S/C17H20N2O/c20-17-9-5-4-8-16(17)19-12-10-18(11-13-19)14-15-6-2-1-3-7-15/h1-9,20H,10-14H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,15,16,13,14,17,10,11,12,19,18,20/E:(2,3)(6,7)(10,11)(12,13)/rA:40nCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;;s13;s14;s10;s11s13s14;s15s16s17;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s20;/rC:.8674,5.523,0;1.7349,5.0255,0;-.0001,5.0255,0;1.7395,-2.9977,0;.8763,-3.5027,0;1.7349,4.0203,0;-.0001,4.0203,0;1.7394,-1.9976,0;.0043,-3.0027,0;.8674,3.5126,0;.8674,-1.4976,0;-.0046,-1.9976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;-.8721,-1.5002,0;.8674,6.023,0;2.1676,5.2761,0;-.4327,5.2761,0;2.1732,-3.2464,0;.8785,-4.0027,0;2.1686,3.7716,0;-.4338,3.7716,0;2.172,-1.747,0;-.4272,-3.2553,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.3674,2.5126,0;.3674,2.5126,0;-1.3043,-1.7514,0;
Duplicates	CHEMBL100952_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100952_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100952_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100952_p0.sdf