CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16933_p7_t0 (13216)

Formula C₂₃H₃₅NO₃

MW 373.53

InChIKey FWRXHQONRMSHII-ZDPKNVFJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 27

Number_Rings 1

Number_Bonds 63

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.32

logP 4.4508

PSA 70.98

MR 114.696

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.03227

PM7_Total_Energy_ev -4368.11254

PM7_Electronic_Energy_ev -40409.65401

PM7_Dipole_Debye 15.93344

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.655

PM7_LUMO_Energy_ev -1.376

PM7_COSMO_Area_square_ang 402.5

PM7_COSMO_Volue_cubic_ang 522.51

PM7_Electron_Affinity_ev 1.376

PM7_Ionization_Energy_ev 7.655

PM7_Energy_Gap_ev 6.279

PM7_Global_Hardness_ev 3.1395

PM7_Global_Softness_ev 0.3185220576524924

PM7_Chemical_Potential_ev -4.5155

PM7_Electronigativity_ev 4.5155

PM7_Back_Donation_Energy_ev -0.784875

PM7_Electrophilicity_ev 3.247291009714923

OPENEYE_Name 2-[(2~{E})-3,7-dimethylocta-2,6-dienyl]-4-(ethylammonio)-3,6-dioxo-5-pentyl-cyclohexa-1,4-dien-1-olate

SMILES C1(=C(C(=O)C(=C(C1=O)[O-])CC=C(C)CCC=C(C)C)[NH2+]CC)CCCCC

Canonical_SMILES CCCCCC1=C([NH2+]CC)C(=O)C(=C(C1=O)O)C/C=C(/CCC=C(C)C)C

InChI 1/C23H35NO3/c1-6-8-9-13-18-20(24-7-2)21(25)19(23(27)22(18)26)15-14-17(5)12-10-11-16(3)4/h11,14,24,27H,6-10,12-13,15H2,1-5H3/f/h27h,24H

InChI_3D 1S/C23H35NO3/c1-6-8-9-13-18-20(24-7-2)21(25)19(23(27)22(18)26)15-14-17(5)12-10-11-16(3)4/h11,14,24,27H,6-10,12-13,15H2,1-5H3/p+1/b17-14+

AuxInfo 1/1/N:14,15,12,13,11,20,23,22,21,18,8,19,17,7,16,10,9,1,2,3,6,5,4,24,26,25,27/E:(3,4)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCN+OOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s4;s2s3;;;w7;d8;s9;s10;s10;;;s2s7;s1;s8;s9s18;s14;s17;s20s21;s15;s3s23;d5;d6;s4;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:-.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;2.8831,1.5057,0;5.3907,4.0964,0;3.8831,1.5028,0;4.8933,4.9639,0;4.3805,.6353,0;5.3958,5.8285,0;3.8933,4.9669,0;-4.83,-.6422,0;-3.47,2.995,0;2.3856,2.3732,0;-1.7328,-.0038,0;4.8882,3.2319,0;4.3856,2.3673,0;-4.3287,-1.5075,0;-2.5981,-.505,0;-3.4634,-1.0063,0;-2.6025,2.4976,0;-1.735,2.0001,0;0,-1,0;0,3.0104,0;1.7328,-.0038,0;2.6318,1.0735,0;5.8907,4.0949,0;3.9468,.3866,0;4.8142,.884,0;4.6292,.2015,0;5.8281,5.5772,0;4.9636,6.0797,0;5.6471,6.2607,0;3.8948,5.4669,0;3.8918,4.4669,0;3.3933,4.9683,0;-4.3973,-.3916,0;-5.2626,-.8929,0;-5.0806,-.2096,0;-3.7187,2.5613,0;-3.2213,3.4288,0;-3.9037,3.2437,0;2.8194,2.6219,0;2.1369,2.807,0;-1.4822,-.4364,0;-1.9834,.4289,0;5.3204,2.9806,0;4.4559,3.4831,0;4.8179,2.116,0;3.9533,2.6186,0;-4.0781,-1.9402,0;-4.7613,-1.7582,0;-2.3475,-.9377,0;-2.8487,-.0724,0;-3.714,-.5736,0;-3.2128,-1.4389,0;-2.3538,2.9313,0;-2.8512,2.0638,0;-1.9837,1.5664,0;-1.4863,2.4339,0;

Duplicates DB16933_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16933_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16933_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16933_p7_t0.sdf

Formula	C₂₃H₃₅NO₃
MW	373.53
InChIKey	FWRXHQONRMSHII-ZDPKNVFJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	27
Number_Rings	1
Number_Bonds	63
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.32
logP	4.4508
PSA	70.98
MR	114.696
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.03227
PM7_Total_Energy_ev	-4368.11254
PM7_Electronic_Energy_ev	-40409.65401
PM7_Dipole_Debye	15.93344
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.655
PM7_LUMO_Energy_ev	-1.376
PM7_COSMO_Area_square_ang	402.5
PM7_COSMO_Volue_cubic_ang	522.51
PM7_Electron_Affinity_ev	1.376
PM7_Ionization_Energy_ev	7.655
PM7_Energy_Gap_ev	6.279
PM7_Global_Hardness_ev	3.1395
PM7_Global_Softness_ev	0.3185220576524924
PM7_Chemical_Potential_ev	-4.5155
PM7_Electronigativity_ev	4.5155
PM7_Back_Donation_Energy_ev	-0.784875
PM7_Electrophilicity_ev	3.247291009714923
OPENEYE_Name	2-[(2~{E})-3,7-dimethylocta-2,6-dienyl]-4-(ethylammonio)-3,6-dioxo-5-pentyl-cyclohexa-1,4-dien-1-olate
SMILES	C1(=C(C(=O)C(=C(C1=O)[O-])CC=C(C)CCC=C(C)C)[NH2+]CC)CCCCC
Canonical_SMILES	CCCCCC1=C([NH2+]CC)C(=O)C(=C(C1=O)O)C/C=C(/CCC=C(C)C)C
InChI	1/C23H35NO3/c1-6-8-9-13-18-20(24-7-2)21(25)19(23(27)22(18)26)15-14-17(5)12-10-11-16(3)4/h11,14,24,27H,6-10,12-13,15H2,1-5H3/f/h27h,24H
InChI_3D	1S/C23H35NO3/c1-6-8-9-13-18-20(24-7-2)21(25)19(23(27)22(18)26)15-14-17(5)12-10-11-16(3)4/h11,14,24,27H,6-10,12-13,15H2,1-5H3/p+1/b17-14+
AuxInfo	1/1/N:14,15,12,13,11,20,23,22,21,18,8,19,17,7,16,10,9,1,2,3,6,5,4,24,26,25,27/E:(3,4)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCN+OOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s4;s2s3;;;w7;d8;s9;s10;s10;;;s2s7;s1;s8;s9s18;s14;s17;s20s21;s15;s3s23;d5;d6;s4;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:-.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;2.8831,1.5057,0;5.3907,4.0964,0;3.8831,1.5028,0;4.8933,4.9639,0;4.3805,.6353,0;5.3958,5.8285,0;3.8933,4.9669,0;-4.83,-.6422,0;-3.47,2.995,0;2.3856,2.3732,0;-1.7328,-.0038,0;4.8882,3.2319,0;4.3856,2.3673,0;-4.3287,-1.5075,0;-2.5981,-.505,0;-3.4634,-1.0063,0;-2.6025,2.4976,0;-1.735,2.0001,0;0,-1,0;0,3.0104,0;1.7328,-.0038,0;2.6318,1.0735,0;5.8907,4.0949,0;3.9468,.3866,0;4.8142,.884,0;4.6292,.2015,0;5.8281,5.5772,0;4.9636,6.0797,0;5.6471,6.2607,0;3.8948,5.4669,0;3.8918,4.4669,0;3.3933,4.9683,0;-4.3973,-.3916,0;-5.2626,-.8929,0;-5.0806,-.2096,0;-3.7187,2.5613,0;-3.2213,3.4288,0;-3.9037,3.2437,0;2.8194,2.6219,0;2.1369,2.807,0;-1.4822,-.4364,0;-1.9834,.4289,0;5.3204,2.9806,0;4.4559,3.4831,0;4.8179,2.116,0;3.9533,2.6186,0;-4.0781,-1.9402,0;-4.7613,-1.7582,0;-2.3475,-.9377,0;-2.8487,-.0724,0;-3.714,-.5736,0;-3.2128,-1.4389,0;-2.3538,2.9313,0;-2.8512,2.0638,0;-1.9837,1.5664,0;-1.4863,2.4339,0;
Duplicates	DB16933_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16933_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16933_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16933_p7_t0.sdf