CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01850_p7 (2088)

Formula C₂₀H₂₉NO₃

MW 331.45

InChIKey HJVCHYDYCYBBQX-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 54

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.02

logP 2.7139

PSA 74.17

MR 99.7729

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.68308

PM7_Total_Energy_ev -3918.94218

PM7_Electronic_Energy_ev -30716.96897

PM7_Dipole_Debye 13.09715

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.8

PM7_LUMO_Energy_ev -0.725

PM7_COSMO_Area_square_ang 386.34

PM7_COSMO_Volue_cubic_ang 448.52

PM7_Electron_Affinity_ev 0.725

PM7_Ionization_Energy_ev 8.8

PM7_Energy_Gap_ev 8.075

PM7_Global_Hardness_ev 4.0375

PM7_Global_Softness_ev 0.2476780185758514

PM7_Chemical_Potential_ev -4.7625

PM7_Electronigativity_ev 4.7625

PM7_Back_Donation_Energy_ev -1.009375

PM7_Electrophilicity_ev 2.8088428792569657

OPENEYE_Name (2~{S},3~{S},4~{E},6~{E},8~{R},9~{R})-3-azaniumyl-9-methoxy-2,6,8-trimethyl-10-phenyl-deca-4,6-dienoate

SMILES c1ccc(cc1)CC(C(C=C(C=CC(C(C(=O)[O-])C)[NH3+])C)C)OC

Canonical_SMILES CO[C@@H]([C@@H](/C=C(/C=C/[C@@H]([C@@H](C(=O)O)C)[NH3+])C)C)Cc1ccccc1

InChI 1/C20H29NO3/c1-14(10-11-18(21)16(3)20(22)23)12-15(2)19(24-4)13-17-8-6-5-7-9-17/h5-12,15-16,18-19H,13,21H2,1-4H3,(H,22,23)/f/h21H

InChI_3D 1S/C20H29NO3/c1-14(10-11-18(21)16(3)20(22)23)12-15(2)19(24-4)13-17-8-6-5-7-9-17/h5-12,15-16,18-19H,13,21H2,1-4H3,(H,22,23)/p+1/b11-10+,14-12+/t15-,16+,18+,19-/m1/s1

AuxInfo 1/1/N:12,13,14,15,1,2,3,4,5,7,8,9,16,10,17,19,6,18,20,11,21,22,23,24/E:(6,7)(8,9)(22,23)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCN+OO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;;s7w9;;s10;;;;s6;s9s13;s8;s11s14s18;s16s17;s18;d11;s11;s15s20;s1;s2;s3;s4;s5;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,6.7425,0;-1.5,7.6085,0;-1,5.0104,0;-1.5,5.8764,0;-1.366,9.8405,0;-2.5,5.8764,0;1,5.0104,0;-2.7321,9.4745,0;2,4.0104,0;0,3.0104,0;0,5.0104,0;-1,8.4745,0;-1.866,8.9745,0;0,4.0104,0;-.134,7.9745,0;-1.866,10.7066,0;-.366,9.8405,0;1,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,6.7425,0;-2,7.6085,0;-1.25,4.5774,0;-2.5,6.3764,0;-2.5,5.3764,0;-3,5.8764,0;1,5.5104,0;1,4.5104,0;1.5,5.0104,0;-2.4821,9.9075,0;-2.9821,9.0415,0;-3.1651,9.7245,0;2,3.5104,0;2,4.5104,0;2.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;0,5.5104,0;-.75,8.9075,0;-2.116,8.5415,0;-.5,4.0104,0;.116,8.4075,0;-.384,7.5415,0;.299,7.7245,0;

Duplicates DB01850_p7;DB06905_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01850_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01850_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01850_p7.sdf

Formula	C₂₀H₂₉NO₃
MW	331.45
InChIKey	HJVCHYDYCYBBQX-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	54
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.02
logP	2.7139
PSA	74.17
MR	99.7729
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.68308
PM7_Total_Energy_ev	-3918.94218
PM7_Electronic_Energy_ev	-30716.96897
PM7_Dipole_Debye	13.09715
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.8
PM7_LUMO_Energy_ev	-0.725
PM7_COSMO_Area_square_ang	386.34
PM7_COSMO_Volue_cubic_ang	448.52
PM7_Electron_Affinity_ev	0.725
PM7_Ionization_Energy_ev	8.8
PM7_Energy_Gap_ev	8.075
PM7_Global_Hardness_ev	4.0375
PM7_Global_Softness_ev	0.2476780185758514
PM7_Chemical_Potential_ev	-4.7625
PM7_Electronigativity_ev	4.7625
PM7_Back_Donation_Energy_ev	-1.009375
PM7_Electrophilicity_ev	2.8088428792569657
OPENEYE_Name	(2~{S},3~{S},4~{E},6~{E},8~{R},9~{R})-3-azaniumyl-9-methoxy-2,6,8-trimethyl-10-phenyl-deca-4,6-dienoate
SMILES	c1ccc(cc1)CC(C(C=C(C=CC(C(C(=O)[O-])C)[NH3+])C)C)OC
Canonical_SMILES	CO[C@@H]([C@@H](/C=C(/C=C/[C@@H]([C@@H](C(=O)O)C)[NH3+])C)C)Cc1ccccc1
InChI	1/C20H29NO3/c1-14(10-11-18(21)16(3)20(22)23)12-15(2)19(24-4)13-17-8-6-5-7-9-17/h5-12,15-16,18-19H,13,21H2,1-4H3,(H,22,23)/f/h21H
InChI_3D	1S/C20H29NO3/c1-14(10-11-18(21)16(3)20(22)23)12-15(2)19(24-4)13-17-8-6-5-7-9-17/h5-12,15-16,18-19H,13,21H2,1-4H3,(H,22,23)/p+1/b11-10+,14-12+/t15-,16+,18+,19-/m1/s1
AuxInfo	1/1/N:12,13,14,15,1,2,3,4,5,7,8,9,16,10,17,19,6,18,20,11,21,22,23,24/E:(6,7)(8,9)(22,23)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCN+OO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;;s7w9;;s10;;;;s6;s9s13;s8;s11s14s18;s16s17;s18;d11;s11;s15s20;s1;s2;s3;s4;s5;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,6.7425,0;-1.5,7.6085,0;-1,5.0104,0;-1.5,5.8764,0;-1.366,9.8405,0;-2.5,5.8764,0;1,5.0104,0;-2.7321,9.4745,0;2,4.0104,0;0,3.0104,0;0,5.0104,0;-1,8.4745,0;-1.866,8.9745,0;0,4.0104,0;-.134,7.9745,0;-1.866,10.7066,0;-.366,9.8405,0;1,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,6.7425,0;-2,7.6085,0;-1.25,4.5774,0;-2.5,6.3764,0;-2.5,5.3764,0;-3,5.8764,0;1,5.5104,0;1,4.5104,0;1.5,5.0104,0;-2.4821,9.9075,0;-2.9821,9.0415,0;-3.1651,9.7245,0;2,3.5104,0;2,4.5104,0;2.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;0,5.5104,0;-.75,8.9075,0;-2.116,8.5415,0;-.5,4.0104,0;.116,8.4075,0;-.384,7.5415,0;.299,7.7245,0;
Duplicates	DB01850_p7;DB06905_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01850_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01850_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01850_p7.sdf