CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09069_p7 (8715)

Formula C₁₄H₂₃N₂O₃

MW 267.35

InChIKey UHWVSEOVJBQKBE-IPMKKXHONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.19

logP 1.5985

PSA 47.54

MR 82.4884

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.01474

PM7_Total_Energy_ev -3280.19478

PM7_Electronic_Energy_ev -24184.57002

PM7_Dipole_Debye 19.56751

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.117

PM7_LUMO_Energy_ev -3.688

PM7_COSMO_Area_square_ang 296.89

PM7_COSMO_Volue_cubic_ang 331.7

PM7_Electron_Affinity_ev 3.688

PM7_Ionization_Energy_ev 11.117

PM7_Energy_Gap_ev 7.429

PM7_Global_Hardness_ev 3.7145

PM7_Global_Softness_ev 0.26921523758244714

PM7_Chemical_Potential_ev -7.4025

PM7_Electronigativity_ev 7.4025

PM7_Back_Donation_Energy_ev -0.928625

PM7_Electrophilicity_ev 7.376094528200296

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

SMILES c1cc(c(c(c1CN2CC[NH2+]CC2)OC)OC)OC

Canonical_SMILES COc1c(ccc(c1OC)OC)CN1CC[NH2+]CC1

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/p+1/fC14H23N2O3/h15H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:42nCCCCCCCCCCCCCCN+NOOOHHHHHHHHHHHHHHHHHHHHHHH/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;s15;/rC:1.7327,-4.754,0;1.7371,-5.754,0;.8674,-4.2527,0;.8673,-6.2579,0;-.0024,-4.7566,0;-.0069,-5.7617,0;;1.7348,0,0;0,-1.0051,0;1.7348,-1.0051,0;1.7399,-7.754,0;-1.7344,-4.754,0;-.8707,-7.263,0;.8674,-2.5027,0;.8674,.5075,0;.8674,-1.5027,0;.8717,-7.2578,0;-.8677,-4.2553,0;-.8722,-6.263,0;2.1654,-4.5033,0;2.1708,-6.0027,0;-.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;1.4918,-8.1881,0;1.988,-7.3199,0;2.174,-8.0021,0;-1.4851,-5.1874,0;-1.9838,-4.3206,0;-2.1678,-5.0033,0;-.3707,-7.2622,0;-.87,-7.763,0;-1.3707,-7.2637,0;1.3674,-2.5027,0;.3674,-2.5027,0;.5453,.8899,0;1.1895,.8899,0;

Duplicates DB09069_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09069_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09069_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09069_p7.sdf

Formula	C₁₄H₂₃N₂O₃
MW	267.35
InChIKey	UHWVSEOVJBQKBE-IPMKKXHONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.19
logP	1.5985
PSA	47.54
MR	82.4884
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.01474
PM7_Total_Energy_ev	-3280.19478
PM7_Electronic_Energy_ev	-24184.57002
PM7_Dipole_Debye	19.56751
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.117
PM7_LUMO_Energy_ev	-3.688
PM7_COSMO_Area_square_ang	296.89
PM7_COSMO_Volue_cubic_ang	331.7
PM7_Electron_Affinity_ev	3.688
PM7_Ionization_Energy_ev	11.117
PM7_Energy_Gap_ev	7.429
PM7_Global_Hardness_ev	3.7145
PM7_Global_Softness_ev	0.26921523758244714
PM7_Chemical_Potential_ev	-7.4025
PM7_Electronigativity_ev	7.4025
PM7_Back_Donation_Energy_ev	-0.928625
PM7_Electrophilicity_ev	7.376094528200296
OPENEYE_Name	1-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium
SMILES	c1cc(c(c(c1CN2CC[NH2+]CC2)OC)OC)OC
Canonical_SMILES	COc1c(ccc(c1OC)OC)CN1CC[NH2+]CC1
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/p+1/fC14H23N2O3/h15H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:42nCCCCCCCCCCCCCCN+NOOOHHHHHHHHHHHHHHHHHHHHHHH/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;s15;/rC:1.7327,-4.754,0;1.7371,-5.754,0;.8674,-4.2527,0;.8673,-6.2579,0;-.0024,-4.7566,0;-.0069,-5.7617,0;;1.7348,0,0;0,-1.0051,0;1.7348,-1.0051,0;1.7399,-7.754,0;-1.7344,-4.754,0;-.8707,-7.263,0;.8674,-2.5027,0;.8674,.5075,0;.8674,-1.5027,0;.8717,-7.2578,0;-.8677,-4.2553,0;-.8722,-6.263,0;2.1654,-4.5033,0;2.1708,-6.0027,0;-.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;1.4918,-8.1881,0;1.988,-7.3199,0;2.174,-8.0021,0;-1.4851,-5.1874,0;-1.9838,-4.3206,0;-2.1678,-5.0033,0;-.3707,-7.2622,0;-.87,-7.763,0;-1.3707,-7.2637,0;1.3674,-2.5027,0;.3674,-2.5027,0;.5453,.8899,0;1.1895,.8899,0;
Duplicates	DB09069_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09069_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09069_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09069_p7.sdf