CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195300_p7 (2537998)

Formula C₁₁H₁₇N₂O

MW 193.27

InChIKey GQRQDGSWNXOCNK-GIMBQJHYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 31

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.29

logP 1.2783

PSA 40.08

MR 65.0354

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 136.7258

PM7_Total_Energy_ev -2241.23644

PM7_Electronic_Energy_ev -14304.52199

PM7_Dipole_Debye 14.58696

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.611

PM7_LUMO_Energy_ev -3.772

PM7_COSMO_Area_square_ang 231.5

PM7_COSMO_Volue_cubic_ang 253.54

PM7_Electron_Affinity_ev 3.772

PM7_Ionization_Energy_ev 11.611

PM7_Energy_Gap_ev 7.839

PM7_Global_Hardness_ev 3.9195

PM7_Global_Softness_ev 0.25513458349279244

PM7_Chemical_Potential_ev -7.6915

PM7_Electronigativity_ev 7.6915

PM7_Back_Donation_Energy_ev -0.979875

PM7_Electrophilicity_ev 7.546775385891057

OPENEYE_Name 2-(piperazin-4-ium-1-ylmethyl)phenol

SMILES c1ccc(c(c1)CN2CC[NH2+]CC2)O

Canonical_SMILES Oc1ccccc1CN1CC[NH2+]CC1

InChI 1/C11H16N2O/c14-11-4-2-1-3-10(11)9-13-7-5-12-6-8-13/h1-4,12,14H,5-9H2/p+1/fC11H17N2O/h12H/q+1

InChI_3D 1S/C11H16N2O/c14-11-4-2-1-3-10(11)9-13-7-5-12-6-8-13/h1-4,12,14H,5-9H2/p+1

AuxInfo 1/1/N:1,2,3,4,7,8,9,10,11,5,6,12,13,14/E:(5,6)(7,8)/F:m/E:m/rA:31nCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s8;s5;s7s8;s9s10s11;s6;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;s12;/rC:1.7395,-5.0028,0;.8763,-5.5078,0;1.7394,-4.0027,0;.0043,-5.0078,0;.8674,-3.5027,0;-.0046,-4.0027,0;;1.7348,0,0;0,-1.0051,0;1.7348,-1.0051,0;.8674,-2.5027,0;.8674,.5075,0;.8674,-1.5027,0;-.8721,-3.5053,0;2.1732,-5.2515,0;.8785,-6.0078,0;2.172,-3.7521,0;-.4272,-5.2604,0;-.4922,-.0878,0;-.1728,.4692,0;1.9076,.4692,0;2.227,-.0878,0;-.1701,-1.4753,0;-.4925,-.9187,0;2.2273,-.9187,0;1.9049,-1.4753,0;.3674,-2.5027,0;1.3674,-2.5027,0;.5453,.8899,0;-1.3043,-3.7565,0;1.1895,.8899,0;

Duplicates CHEMBL5195300_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195300_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195300_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195300_p7.sdf

Formula	C₁₁H₁₇N₂O
MW	193.27
InChIKey	GQRQDGSWNXOCNK-GIMBQJHYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	31
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.29
logP	1.2783
PSA	40.08
MR	65.0354
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	136.7258
PM7_Total_Energy_ev	-2241.23644
PM7_Electronic_Energy_ev	-14304.52199
PM7_Dipole_Debye	14.58696
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.611
PM7_LUMO_Energy_ev	-3.772
PM7_COSMO_Area_square_ang	231.5
PM7_COSMO_Volue_cubic_ang	253.54
PM7_Electron_Affinity_ev	3.772
PM7_Ionization_Energy_ev	11.611
PM7_Energy_Gap_ev	7.839
PM7_Global_Hardness_ev	3.9195
PM7_Global_Softness_ev	0.25513458349279244
PM7_Chemical_Potential_ev	-7.6915
PM7_Electronigativity_ev	7.6915
PM7_Back_Donation_Energy_ev	-0.979875
PM7_Electrophilicity_ev	7.546775385891057
OPENEYE_Name	2-(piperazin-4-ium-1-ylmethyl)phenol
SMILES	c1ccc(c(c1)CN2CC[NH2+]CC2)O
Canonical_SMILES	Oc1ccccc1CN1CC[NH2+]CC1
InChI	1/C11H16N2O/c14-11-4-2-1-3-10(11)9-13-7-5-12-6-8-13/h1-4,12,14H,5-9H2/p+1/fC11H17N2O/h12H/q+1
InChI_3D	1S/C11H16N2O/c14-11-4-2-1-3-10(11)9-13-7-5-12-6-8-13/h1-4,12,14H,5-9H2/p+1
AuxInfo	1/1/N:1,2,3,4,7,8,9,10,11,5,6,12,13,14/E:(5,6)(7,8)/F:m/E:m/rA:31nCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s8;s5;s7s8;s9s10s11;s6;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;s12;/rC:1.7395,-5.0028,0;.8763,-5.5078,0;1.7394,-4.0027,0;.0043,-5.0078,0;.8674,-3.5027,0;-.0046,-4.0027,0;;1.7348,0,0;0,-1.0051,0;1.7348,-1.0051,0;.8674,-2.5027,0;.8674,.5075,0;.8674,-1.5027,0;-.8721,-3.5053,0;2.1732,-5.2515,0;.8785,-6.0078,0;2.172,-3.7521,0;-.4272,-5.2604,0;-.4922,-.0878,0;-.1728,.4692,0;1.9076,.4692,0;2.227,-.0878,0;-.1701,-1.4753,0;-.4925,-.9187,0;2.2273,-.9187,0;1.9049,-1.4753,0;.3674,-2.5027,0;1.3674,-2.5027,0;.5453,.8899,0;-1.3043,-3.7565,0;1.1895,.8899,0;
Duplicates	CHEMBL5195300_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195300_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195300_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195300_p7.sdf