CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12988 (10755)

Formula C₂₃H₂₇N₃O₄

MW 409.48

InChIKey PNHFDVSKDSLUFH-LVDDXYSHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.82

logP 3.3454

PSA 97.21

MR 115.353

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.94686

PM7_Total_Energy_ev -4928.94391

PM7_Electronic_Energy_ev -42547.99364

PM7_Dipole_Debye 4.06085

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.116

PM7_LUMO_Energy_ev -0.059

PM7_COSMO_Area_square_ang 418.14

PM7_COSMO_Volue_cubic_ang 517.12

PM7_Electron_Affinity_ev 0.059

PM7_Ionization_Energy_ev 9.116

PM7_Energy_Gap_ev 9.057

PM7_Global_Hardness_ev 4.5285

PM7_Global_Softness_ev 0.2208236722976703

PM7_Chemical_Potential_ev -4.5875

PM7_Electronigativity_ev 4.5875

PM7_Back_Donation_Energy_ev -1.132125

PM7_Electrophilicity_ev 2.323634343601634

OPENEYE_Name 2-methyl-2-[4-[3-[5-oxo-1-(p-tolylmethyl)-4~{H}-1,2,4-triazol-3-yl]propyl]phenoxy]propanoic acid

SMILES c1cc(ccc1C)Cn2c(=O)[nH]c(n2)CCCc3ccc(cc3)OC(C(=O)O)(C)C

Canonical_SMILES Cc1ccc(cc1)Cn1nc([nH]c1=O)CCCc1ccc(cc1)OC(C(=O)O)(C)C

InChI 1/C23H27N3O4/c1-16-7-9-18(10-8-16)15-26-22(29)24-20(25-26)6-4-5-17-11-13-19(14-12-17)30-23(2,3)21(27)28/h7-14H,4-6,15H2,1-3H3,(H,27,28)(H,24,25,29)/f/h24,27H

InChI_3D 1S/C23H27N3O4/c1-16-7-9-18(10-8-16)15-26-22(29)24-20(25-26)6-4-5-17-11-13-19(14-12-17)30-23(2,3)21(27)28/h7-14H,4-6,15H2,1-3H3,(H,27,28)(H,24,25,29)

AuxInfo 1/1/N:16,17,18,22,19,21,1,2,3,4,5,6,7,8,20,9,10,11,12,13,15,14,23,25,24,26,28,29,27,30/E:(2,3)(7,8)(9,10)(11,12)(13,14)(27,28)/F:16,17,18,22,19,21,1,2,3,4,5,6,7,8,20,9,10,11,12,13,15,14,23,25,24,26,29,28,27,30/E:(2,3)(7,8)(9,10)(11,12)(13,14)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s5d6;s3d4;s7d8;;;;s9;;;s10;s11;s13;s19s21;s15s17s18;d13;s13s14;s14s20s24;d14;d15;s15;s12s23;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;s29;/rC:.3614,5.0568,0;-1.3736,5.0542,0;.363,4.0516,0;-1.372,4.049,0;3.705,-.8563,0;2.6869,.5485,0;4.5189,-.2665,0;3.5008,1.1384,0;-.5068,5.553,0;2.7931,-.4458,0;-.5038,3.5426,0;4.4209,.7339,0;;-1.308,.9518,0;7.6641,.9451,0;-.5084,6.553,0;7.1589,2.266,0;6.3432,.4399,0;1.9833,-1.0326,0;-.5022,2.5426,0;.5868,-.8097,0;1.1736,-1.6195,0;6.751,1.353,0;.3118,.9518,0;-1.0015,0,0;-.5007,1.5426,0;-2.2592,1.2604,0;8.4738,1.5319,0;7.7674,-.0495,0;5.838,1.7608,0;.7937,5.3081,0;-1.8066,5.3041,0;.7971,3.8036,0;-1.8054,3.7996,0;3.7559,-1.3537,0;2.23,.7518,0;4.9748,-.4717,0;3.4477,1.6356,0;-1.0084,6.5522,0;-.0084,6.5538,0;-.5091,7.053,0;7.6154,2.0621,0;6.7023,2.4699,0;7.3628,2.7225,0;5.8866,.6438,0;6.7997,.236,0;6.1393,-.0166,0;2.2767,-1.4375,0;1.6899,-.6278,0;-.0022,2.5434,0;-1.0022,2.5418,0;.9917,-.5163,0;.1819,-1.1031,0;.7688,-1.9129,0;1.467,-2.0243,0;-1.2959,-.4041,0;8.2239,-.2534,0;

Duplicates DB12988

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12988.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12988.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12988.sdf

Formula	C₂₃H₂₇N₃O₄
MW	409.48
InChIKey	PNHFDVSKDSLUFH-LVDDXYSHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.82
logP	3.3454
PSA	97.21
MR	115.353
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.94686
PM7_Total_Energy_ev	-4928.94391
PM7_Electronic_Energy_ev	-42547.99364
PM7_Dipole_Debye	4.06085
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.116
PM7_LUMO_Energy_ev	-0.059
PM7_COSMO_Area_square_ang	418.14
PM7_COSMO_Volue_cubic_ang	517.12
PM7_Electron_Affinity_ev	0.059
PM7_Ionization_Energy_ev	9.116
PM7_Energy_Gap_ev	9.057
PM7_Global_Hardness_ev	4.5285
PM7_Global_Softness_ev	0.2208236722976703
PM7_Chemical_Potential_ev	-4.5875
PM7_Electronigativity_ev	4.5875
PM7_Back_Donation_Energy_ev	-1.132125
PM7_Electrophilicity_ev	2.323634343601634
OPENEYE_Name	2-methyl-2-[4-[3-[5-oxo-1-(p-tolylmethyl)-4~{H}-1,2,4-triazol-3-yl]propyl]phenoxy]propanoic acid
SMILES	c1cc(ccc1C)Cn2c(=O)[nH]c(n2)CCCc3ccc(cc3)OC(C(=O)O)(C)C
Canonical_SMILES	Cc1ccc(cc1)Cn1nc([nH]c1=O)CCCc1ccc(cc1)OC(C(=O)O)(C)C
InChI	1/C23H27N3O4/c1-16-7-9-18(10-8-16)15-26-22(29)24-20(25-26)6-4-5-17-11-13-19(14-12-17)30-23(2,3)21(27)28/h7-14H,4-6,15H2,1-3H3,(H,27,28)(H,24,25,29)/f/h24,27H
InChI_3D	1S/C23H27N3O4/c1-16-7-9-18(10-8-16)15-26-22(29)24-20(25-26)6-4-5-17-11-13-19(14-12-17)30-23(2,3)21(27)28/h7-14H,4-6,15H2,1-3H3,(H,27,28)(H,24,25,29)
AuxInfo	1/1/N:16,17,18,22,19,21,1,2,3,4,5,6,7,8,20,9,10,11,12,13,15,14,23,25,24,26,28,29,27,30/E:(2,3)(7,8)(9,10)(11,12)(13,14)(27,28)/F:16,17,18,22,19,21,1,2,3,4,5,6,7,8,20,9,10,11,12,13,15,14,23,25,24,26,29,28,27,30/E:(2,3)(7,8)(9,10)(11,12)(13,14)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s5d6;s3d4;s7d8;;;;s9;;;s10;s11;s13;s19s21;s15s17s18;d13;s13s14;s14s20s24;d14;d15;s15;s12s23;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;s29;/rC:.3614,5.0568,0;-1.3736,5.0542,0;.363,4.0516,0;-1.372,4.049,0;3.705,-.8563,0;2.6869,.5485,0;4.5189,-.2665,0;3.5008,1.1384,0;-.5068,5.553,0;2.7931,-.4458,0;-.5038,3.5426,0;4.4209,.7339,0;;-1.308,.9518,0;7.6641,.9451,0;-.5084,6.553,0;7.1589,2.266,0;6.3432,.4399,0;1.9833,-1.0326,0;-.5022,2.5426,0;.5868,-.8097,0;1.1736,-1.6195,0;6.751,1.353,0;.3118,.9518,0;-1.0015,0,0;-.5007,1.5426,0;-2.2592,1.2604,0;8.4738,1.5319,0;7.7674,-.0495,0;5.838,1.7608,0;.7937,5.3081,0;-1.8066,5.3041,0;.7971,3.8036,0;-1.8054,3.7996,0;3.7559,-1.3537,0;2.23,.7518,0;4.9748,-.4717,0;3.4477,1.6356,0;-1.0084,6.5522,0;-.0084,6.5538,0;-.5091,7.053,0;7.6154,2.0621,0;6.7023,2.4699,0;7.3628,2.7225,0;5.8866,.6438,0;6.7997,.236,0;6.1393,-.0166,0;2.2767,-1.4375,0;1.6899,-.6278,0;-.0022,2.5434,0;-1.0022,2.5418,0;.9917,-.5163,0;.1819,-1.1031,0;.7688,-1.9129,0;1.467,-2.0243,0;-1.2959,-.4041,0;8.2239,-.2534,0;
Duplicates	DB12988
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12988.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12988.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12988.sdf