CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13559_p7 (11319)

Formula C₁₂H₁₈NO₃

MW 224.28

InChIKey IYMMESGOJVNCKV-KXZZESJKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 34

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.38

logP 1.8163

PSA 77.3

MR 66.2162

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.49339

PM7_Total_Energy_ev -2782.66563

PM7_Electronic_Energy_ev -18100.23386

PM7_Dipole_Debye 8.39209

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.133

PM7_LUMO_Energy_ev -3.713

PM7_COSMO_Area_square_ang 252.19

PM7_COSMO_Volue_cubic_ang 279.16

PM7_Electron_Affinity_ev 3.713

PM7_Ionization_Energy_ev 12.133

PM7_Energy_Gap_ev 8.42

PM7_Global_Hardness_ev 4.21

PM7_Global_Softness_ev 0.2375296912114014

PM7_Chemical_Potential_ev -7.923

PM7_Electronigativity_ev 7.923

PM7_Back_Donation_Energy_ev -1.0525

PM7_Electrophilicity_ev 7.455335985748219

OPENEYE_Name 4-[(~{R})-hydroxy-[(2~{S})-piperidin-1-ium-2-yl]methyl]benzene-1,2-diol

SMILES c1cc(c(cc1C(C2CCCC[NH2+]2)O)O)O

Canonical_SMILES O[C@H](c1ccc(c(c1)O)O)[C@@H]1CCCC[NH2+]1

InChI 1/C12H17NO3/c14-10-5-4-8(7-11(10)15)12(16)9-3-1-2-6-13-9/h4-5,7,9,12-16H,1-3,6H2/p+1/fC12H18NO3/h13H/q+1

InChI_3D 1S/C12H17NO3/c14-10-5-4-8(7-11(10)15)12(16)9-3-1-2-6-13-9/h4-5,7,9,12-16H,1-3,6H2/p+1/t9-,12+/m0/s1

AuxInfo 1/1/N:7,8,9,1,2,10,3,4,11,5,6,12,13,14,15,16/F:m/rA:34cCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;s7;s8;s9;s4s11;s10s11;s5;s6;s12;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s13;/rC:1.1795,4.8527,0;1.5212,5.7925,0;2.8086,4.2552,0;1.8182,4.0831,0;2.5115,5.9646,0;3.1603,5.1968,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.4725,3.1448,0;0,2.0104,0;2.8531,6.9045,0;4.1455,5.368,0;2.4108,2.7991,0;.6869,4.7671,0;1.2002,6.1759,0;3.1279,3.8705,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;1.0033,3.3177,0;-.3221,2.3928,0;2.5315,7.2873,0;4.3177,5.8375,0;2.4957,2.3063,0;.3221,2.3928,0;

Duplicates DB13559_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13559_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13559_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13559_p7.sdf

Formula	C₁₂H₁₈NO₃
MW	224.28
InChIKey	IYMMESGOJVNCKV-KXZZESJKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	34
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.38
logP	1.8163
PSA	77.3
MR	66.2162
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.49339
PM7_Total_Energy_ev	-2782.66563
PM7_Electronic_Energy_ev	-18100.23386
PM7_Dipole_Debye	8.39209
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.133
PM7_LUMO_Energy_ev	-3.713
PM7_COSMO_Area_square_ang	252.19
PM7_COSMO_Volue_cubic_ang	279.16
PM7_Electron_Affinity_ev	3.713
PM7_Ionization_Energy_ev	12.133
PM7_Energy_Gap_ev	8.42
PM7_Global_Hardness_ev	4.21
PM7_Global_Softness_ev	0.2375296912114014
PM7_Chemical_Potential_ev	-7.923
PM7_Electronigativity_ev	7.923
PM7_Back_Donation_Energy_ev	-1.0525
PM7_Electrophilicity_ev	7.455335985748219
OPENEYE_Name	4-[(~{R})-hydroxy-[(2~{S})-piperidin-1-ium-2-yl]methyl]benzene-1,2-diol
SMILES	c1cc(c(cc1C(C2CCCC[NH2+]2)O)O)O
Canonical_SMILES	O[C@H](c1ccc(c(c1)O)O)[C@@H]1CCCC[NH2+]1
InChI	1/C12H17NO3/c14-10-5-4-8(7-11(10)15)12(16)9-3-1-2-6-13-9/h4-5,7,9,12-16H,1-3,6H2/p+1/fC12H18NO3/h13H/q+1
InChI_3D	1S/C12H17NO3/c14-10-5-4-8(7-11(10)15)12(16)9-3-1-2-6-13-9/h4-5,7,9,12-16H,1-3,6H2/p+1/t9-,12+/m0/s1
AuxInfo	1/1/N:7,8,9,1,2,10,3,4,11,5,6,12,13,14,15,16/F:m/rA:34cCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;s7;s8;s9;s4s11;s10s11;s5;s6;s12;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s13;/rC:1.1795,4.8527,0;1.5212,5.7925,0;2.8086,4.2552,0;1.8182,4.0831,0;2.5115,5.9646,0;3.1603,5.1968,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.4725,3.1448,0;0,2.0104,0;2.8531,6.9045,0;4.1455,5.368,0;2.4108,2.7991,0;.6869,4.7671,0;1.2002,6.1759,0;3.1279,3.8705,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;1.0033,3.3177,0;-.3221,2.3928,0;2.5315,7.2873,0;4.3177,5.8375,0;2.4957,2.3063,0;.3221,2.3928,0;
Duplicates	DB13559_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13559_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13559_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13559_p7.sdf