CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04836_p0 (5174)

Formula C₂₂H₂₇NO₂

MW 337.46

InChIKey ONNOFKFOZAJDHT-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 9

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.41

logP 4.8902

PSA 49.33

MR 101.936

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.04025

PM7_Total_Energy_ev -3843.88962

PM7_Electronic_Energy_ev -30430.50614

PM7_Dipole_Debye 1.80222

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.968

PM7_LUMO_Energy_ev 0.109

PM7_COSMO_Area_square_ang 390.41

PM7_COSMO_Volue_cubic_ang 439.82

PM7_Electron_Affinity_ev -0.109

PM7_Ionization_Energy_ev 8.968

PM7_Energy_Gap_ev 9.077

PM7_Global_Hardness_ev 4.5385

PM7_Global_Softness_ev 0.22033711578715434

PM7_Chemical_Potential_ev -4.4295

PM7_Electronigativity_ev 4.4295

PM7_Back_Donation_Energy_ev -1.134625

PM7_Electrophilicity_ev 2.1615589126363335

OPENEYE_Name 7-(2-tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaenylamino)heptanoic acid

SMILES c1ccc2c(c1)CCc3ccccc3C2NCCCCCCC(=O)O

Canonical_SMILES OC(=O)CCCCCCNC1c2ccccc2CCc2c1cccc2

InChI 1/C22H27NO2/c24-21(25)13-3-1-2-8-16-23-22-19-11-6-4-9-17(19)14-15-18-10-5-7-12-20(18)22/h4-7,9-12,22-23H,1-3,8,13-16H2,(H,24,25)/f/h24H

InChI_3D 1S/C22H27NO2/c24-21(25)13-3-1-2-8-16-23-22-19-11-6-4-9-17(19)14-15-18-10-5-7-12-20(18)22/h4-7,9-12,22-23H,1-3,8,13-16H2,(H,24,25)

AuxInfo 1/1/N:19,20,18,1,2,3,4,21,5,6,7,8,17,14,15,22,9,10,11,12,13,16,23,24,25/E:(4,5)(6,7)(9,10)(11,12)(14,15)(17,18)(19,20)(24,25)/F:19,20,18,1,2,3,4,21,5,6,7,8,17,14,15,22,9,10,11,12,13,16,23,25,24/E:(4,5)(6,7)(9,10)(11,12)(14,15)(17,18)(19,20)/rA:52nCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;s9;s10s14;s11s12;s13;s17;s18;s19;s20;s21;s16s22;d13;s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;/rC:;5.6612,.0428,0;.2313,-.9837,0;5.451,-.9405,0;.7377,.6898,0;4.9146,.7195,0;1.2003,-1.2778,0;4.4941,-1.2472,0;1.6999,.3997,0;3.962,.4062,0;1.9312,-.584,0;3.7517,-.5772,0;1.4046,-8.9046,0;2.3292,1.193,0;3.3333,1.1944,0;2.8446,-1.0154,0;1.7668,-7.9725,0;2.1291,-7.0404,0;2.4913,-6.1083,0;2.8535,-5.1762,0;3.2158,-4.2441,0;3.578,-3.312,0;3.9403,-2.38,0;2.0307,-9.6843,0;.4163,-9.0569,0;-.4785,.1449,0;6.1371,.1963,0;-.1333,-1.3258,0;5.8217,-1.276,0;.6239,1.1767,0;5.0185,1.2086,0;1.3154,-1.7644,0;4.3889,-1.736,0;1.8782,1.409,0;2.4396,1.6807,0;3.2216,1.6818,0;3.7837,1.4116,0;2.535,-1.408,0;2.2329,-8.1536,0;1.3008,-7.7914,0;2.5951,-7.2215,0;1.663,-6.8593,0;2.9574,-6.2894,0;2.0253,-5.9272,0;3.3196,-5.3573,0;2.3875,-4.9951,0;3.6818,-4.4253,0;2.7497,-4.063,0;4.0441,-3.4932,0;3.112,-3.1309,0;4.4344,-2.3038,0;.2351,-9.5229,0;

Duplicates DB04836_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04836_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04836_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04836_p0.sdf

Formula	C₂₂H₂₇NO₂
MW	337.46
InChIKey	ONNOFKFOZAJDHT-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	9
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.41
logP	4.8902
PSA	49.33
MR	101.936
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.04025
PM7_Total_Energy_ev	-3843.88962
PM7_Electronic_Energy_ev	-30430.50614
PM7_Dipole_Debye	1.80222
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.968
PM7_LUMO_Energy_ev	0.109
PM7_COSMO_Area_square_ang	390.41
PM7_COSMO_Volue_cubic_ang	439.82
PM7_Electron_Affinity_ev	-0.109
PM7_Ionization_Energy_ev	8.968
PM7_Energy_Gap_ev	9.077
PM7_Global_Hardness_ev	4.5385
PM7_Global_Softness_ev	0.22033711578715434
PM7_Chemical_Potential_ev	-4.4295
PM7_Electronigativity_ev	4.4295
PM7_Back_Donation_Energy_ev	-1.134625
PM7_Electrophilicity_ev	2.1615589126363335
OPENEYE_Name	7-(2-tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaenylamino)heptanoic acid
SMILES	c1ccc2c(c1)CCc3ccccc3C2NCCCCCCC(=O)O
Canonical_SMILES	OC(=O)CCCCCCNC1c2ccccc2CCc2c1cccc2
InChI	1/C22H27NO2/c24-21(25)13-3-1-2-8-16-23-22-19-11-6-4-9-17(19)14-15-18-10-5-7-12-20(18)22/h4-7,9-12,22-23H,1-3,8,13-16H2,(H,24,25)/f/h24H
InChI_3D	1S/C22H27NO2/c24-21(25)13-3-1-2-8-16-23-22-19-11-6-4-9-17(19)14-15-18-10-5-7-12-20(18)22/h4-7,9-12,22-23H,1-3,8,13-16H2,(H,24,25)
AuxInfo	1/1/N:19,20,18,1,2,3,4,21,5,6,7,8,17,14,15,22,9,10,11,12,13,16,23,24,25/E:(4,5)(6,7)(9,10)(11,12)(14,15)(17,18)(19,20)(24,25)/F:19,20,18,1,2,3,4,21,5,6,7,8,17,14,15,22,9,10,11,12,13,16,23,25,24/E:(4,5)(6,7)(9,10)(11,12)(14,15)(17,18)(19,20)/rA:52nCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;s9;s10s14;s11s12;s13;s17;s18;s19;s20;s21;s16s22;d13;s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;/rC:;5.6612,.0428,0;.2313,-.9837,0;5.451,-.9405,0;.7377,.6898,0;4.9146,.7195,0;1.2003,-1.2778,0;4.4941,-1.2472,0;1.6999,.3997,0;3.962,.4062,0;1.9312,-.584,0;3.7517,-.5772,0;1.4046,-8.9046,0;2.3292,1.193,0;3.3333,1.1944,0;2.8446,-1.0154,0;1.7668,-7.9725,0;2.1291,-7.0404,0;2.4913,-6.1083,0;2.8535,-5.1762,0;3.2158,-4.2441,0;3.578,-3.312,0;3.9403,-2.38,0;2.0307,-9.6843,0;.4163,-9.0569,0;-.4785,.1449,0;6.1371,.1963,0;-.1333,-1.3258,0;5.8217,-1.276,0;.6239,1.1767,0;5.0185,1.2086,0;1.3154,-1.7644,0;4.3889,-1.736,0;1.8782,1.409,0;2.4396,1.6807,0;3.2216,1.6818,0;3.7837,1.4116,0;2.535,-1.408,0;2.2329,-8.1536,0;1.3008,-7.7914,0;2.5951,-7.2215,0;1.663,-6.8593,0;2.9574,-6.2894,0;2.0253,-5.9272,0;3.3196,-5.3573,0;2.3875,-4.9951,0;3.6818,-4.4253,0;2.7497,-4.063,0;4.0441,-3.4932,0;3.112,-3.1309,0;4.4344,-2.3038,0;.2351,-9.5229,0;
Duplicates	DB04836_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04836_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04836_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04836_p0.sdf