CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09069_p0 (8714)

Formula C₁₄H₂₂N₂O₃

MW 266.34

InChIKey UHWVSEOVJBQKBE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.19

logP 1.3843

PSA 42.96

MR 81.5257

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.26497

PM7_Total_Energy_ev -3272.91991

PM7_Electronic_Energy_ev -23748.24553

PM7_Dipole_Debye 1.27703

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.468

PM7_LUMO_Energy_ev 0.099

PM7_COSMO_Area_square_ang 300.44

PM7_COSMO_Volue_cubic_ang 331.94

PM7_Electron_Affinity_ev -0.099

PM7_Ionization_Energy_ev 8.468

PM7_Energy_Gap_ev 8.567

PM7_Global_Hardness_ev 4.2835

PM7_Global_Softness_ev 0.2334539512081242

PM7_Chemical_Potential_ev -4.1845

PM7_Electronigativity_ev 4.1845

PM7_Back_Donation_Energy_ev -1.070875

PM7_Electrophilicity_ev 2.0438940410878956

OPENEYE_Name 1-[(2,3,4-trimethoxyphenyl)methyl]piperazine

SMILES c1cc(c(c(c1CN2CCNCC2)OC)OC)OC

Canonical_SMILES COc1c(ccc(c1OC)OC)CN1CCNCC1

InChI 1/C14H22N2O3/c1-17-12-5-4-11(13(18-2)14(12)19-3)10-16-8-6-15-7-9-16/h4-5,15H,6-10H2,1-3H3

InChI_3D 1S/C14H22N2O3/c1-17-12-5-4-11(13(18-2)14(12)19-3)10-16-8-6-15-7-9-16/h4-5,15H,6-10H2,1-3H3

AuxInfo 1/0/N:11,12,13,1,2,7,8,9,10,14,3,4,5,6,15,16,17,18,19/E:(6,7)(8,9)/rA:41nCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s8;;;;s3;s7s8;s9s10s14;s4s11;s5s12;s6s13;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;/rC:1.7327,4.7639,0;1.7371,5.7639,0;.8674,4.2626,0;.8673,6.2678,0;-.0024,4.7665,0;-.0069,5.7716,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.7399,7.7639,0;-1.7344,4.7639,0;-.8707,7.2729,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;.8717,7.2677,0;-.8677,4.2652,0;-.8722,6.2729,0;2.1654,4.5132,0;2.1708,6.0126,0;-.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;1.988,7.3298,0;1.4918,8.198,0;2.174,8.012,0;-1.4851,5.1973,0;-1.9838,4.3305,0;-2.1678,5.0132,0;-.3707,7.2721,0;-1.3707,7.2736,0;-.87,7.7729,0;1.3674,2.5126,0;.3674,2.5126,0;.8674,-.9976,0;

Duplicates DB09069_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09069_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09069_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09069_p0.sdf

Formula	C₁₄H₂₂N₂O₃
MW	266.34
InChIKey	UHWVSEOVJBQKBE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.19
logP	1.3843
PSA	42.96
MR	81.5257
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.26497
PM7_Total_Energy_ev	-3272.91991
PM7_Electronic_Energy_ev	-23748.24553
PM7_Dipole_Debye	1.27703
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.468
PM7_LUMO_Energy_ev	0.099
PM7_COSMO_Area_square_ang	300.44
PM7_COSMO_Volue_cubic_ang	331.94
PM7_Electron_Affinity_ev	-0.099
PM7_Ionization_Energy_ev	8.468
PM7_Energy_Gap_ev	8.567
PM7_Global_Hardness_ev	4.2835
PM7_Global_Softness_ev	0.2334539512081242
PM7_Chemical_Potential_ev	-4.1845
PM7_Electronigativity_ev	4.1845
PM7_Back_Donation_Energy_ev	-1.070875
PM7_Electrophilicity_ev	2.0438940410878956
OPENEYE_Name	1-[(2,3,4-trimethoxyphenyl)methyl]piperazine
SMILES	c1cc(c(c(c1CN2CCNCC2)OC)OC)OC
Canonical_SMILES	COc1c(ccc(c1OC)OC)CN1CCNCC1
InChI	1/C14H22N2O3/c1-17-12-5-4-11(13(18-2)14(12)19-3)10-16-8-6-15-7-9-16/h4-5,15H,6-10H2,1-3H3
InChI_3D	1S/C14H22N2O3/c1-17-12-5-4-11(13(18-2)14(12)19-3)10-16-8-6-15-7-9-16/h4-5,15H,6-10H2,1-3H3
AuxInfo	1/0/N:11,12,13,1,2,7,8,9,10,14,3,4,5,6,15,16,17,18,19/E:(6,7)(8,9)/rA:41nCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s8;;;;s3;s7s8;s9s10s14;s4s11;s5s12;s6s13;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;/rC:1.7327,4.7639,0;1.7371,5.7639,0;.8674,4.2626,0;.8673,6.2678,0;-.0024,4.7665,0;-.0069,5.7716,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.7399,7.7639,0;-1.7344,4.7639,0;-.8707,7.2729,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;.8717,7.2677,0;-.8677,4.2652,0;-.8722,6.2729,0;2.1654,4.5132,0;2.1708,6.0126,0;-.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;1.988,7.3298,0;1.4918,8.198,0;2.174,8.012,0;-1.4851,5.1973,0;-1.9838,4.3305,0;-2.1678,5.0132,0;-.3707,7.2721,0;-1.3707,7.2736,0;-.87,7.7729,0;1.3674,2.5126,0;.3674,2.5126,0;.8674,-.9976,0;
Duplicates	DB09069_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09069_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09069_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09069_p0.sdf