CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195300_p0 (2537997)

Formula C₁₁H₁₆N₂O

MW 192.26

InChIKey GQRQDGSWNXOCNK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.29

logP 1.0641

PSA 35.5

MR 64.0727

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.08393

PM7_Total_Energy_ev -2234.02312

PM7_Electronic_Energy_ev -13965.85072

PM7_Dipole_Debye 1.37467

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.553

PM7_LUMO_Energy_ev 0.024

PM7_COSMO_Area_square_ang 229.63

PM7_COSMO_Volue_cubic_ang 248.33

PM7_Electron_Affinity_ev -0.024

PM7_Ionization_Energy_ev 8.553

PM7_Energy_Gap_ev 8.577

PM7_Global_Hardness_ev 4.2885

PM7_Global_Softness_ev 0.23318176518596245

PM7_Chemical_Potential_ev -4.2645

PM7_Electronigativity_ev 4.2645

PM7_Back_Donation_Energy_ev -1.072125

PM7_Electrophilicity_ev 2.1203171563483734

OPENEYE_Name 2-(piperazin-1-ylmethyl)phenol

SMILES c1ccc(c(c1)CN2CCNCC2)O

Canonical_SMILES Oc1ccccc1CN1CCNCC1

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

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

AuxInfo 1/0/N:1,2,3,4,7,8,9,10,11,5,6,12,13,14/E:(5,6)(7,8)/rA:30nCCCCCCCCCCCNNOHHHHHHHHHHHHHHHH/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;/rC:-.0047,5.0127,0;.8585,5.5177,0;-.0046,4.0126,0;1.7305,5.0177,0;.8674,3.5126,0;1.7394,4.0126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;2.6069,3.5152,0;-.4384,5.2614,0;.8563,6.0177,0;-.4372,3.762,0;2.162,5.2703,0;-.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;.8674,-.9976,0;3.0391,3.7664,0;

Duplicates CHEMBL5195300_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195300_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195300_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195300_p0.sdf

Formula	C₁₁H₁₆N₂O
MW	192.26
InChIKey	GQRQDGSWNXOCNK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.29
logP	1.0641
PSA	35.5
MR	64.0727
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.08393
PM7_Total_Energy_ev	-2234.02312
PM7_Electronic_Energy_ev	-13965.85072
PM7_Dipole_Debye	1.37467
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.553
PM7_LUMO_Energy_ev	0.024
PM7_COSMO_Area_square_ang	229.63
PM7_COSMO_Volue_cubic_ang	248.33
PM7_Electron_Affinity_ev	-0.024
PM7_Ionization_Energy_ev	8.553
PM7_Energy_Gap_ev	8.577
PM7_Global_Hardness_ev	4.2885
PM7_Global_Softness_ev	0.23318176518596245
PM7_Chemical_Potential_ev	-4.2645
PM7_Electronigativity_ev	4.2645
PM7_Back_Donation_Energy_ev	-1.072125
PM7_Electrophilicity_ev	2.1203171563483734
OPENEYE_Name	2-(piperazin-1-ylmethyl)phenol
SMILES	c1ccc(c(c1)CN2CCNCC2)O
Canonical_SMILES	Oc1ccccc1CN1CCNCC1
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
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
AuxInfo	1/0/N:1,2,3,4,7,8,9,10,11,5,6,12,13,14/E:(5,6)(7,8)/rA:30nCCCCCCCCCCCNNOHHHHHHHHHHHHHHHH/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;/rC:-.0047,5.0127,0;.8585,5.5177,0;-.0046,4.0126,0;1.7305,5.0177,0;.8674,3.5126,0;1.7394,4.0126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;2.6069,3.5152,0;-.4384,5.2614,0;.8563,6.0177,0;-.4372,3.762,0;2.162,5.2703,0;-.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;.8674,-.9976,0;3.0391,3.7664,0;
Duplicates	CHEMBL5195300_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195300_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195300_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195300_p0.sdf