CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12739 (10526)

Formula C₁₉H₂₀N₂O₃

MW 324.38

InChIKey MTHORRSSURHQPZ-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.12

logP 3.4644

PSA 64.35

MR 92.5708

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.21649

PM7_Total_Energy_ev -3860.55897

PM7_Electronic_Energy_ev -29340.72737

PM7_Dipole_Debye 2.20245

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.448

PM7_LUMO_Energy_ev -0.201

PM7_COSMO_Area_square_ang 351.55

PM7_COSMO_Volue_cubic_ang 397.4

PM7_Electron_Affinity_ev 0.201

PM7_Ionization_Energy_ev 8.448

PM7_Energy_Gap_ev 8.247

PM7_Global_Hardness_ev 4.1235

PM7_Global_Softness_ev 0.24251242876197404

PM7_Chemical_Potential_ev -4.3245

PM7_Electronigativity_ev 4.3245

PM7_Back_Donation_Energy_ev -1.030875

PM7_Electrophilicity_ev 2.2676488723172064

OPENEYE_Name 2-[(1-benzylindazol-3-yl)methoxy]-2-methyl-propanoic acid

SMILES c1ccc(cc1)Cn2c3ccccc3c(n2)COC(C(=O)O)(C)C

Canonical_SMILES OC(=O)C(OCc1nn(c2c1cccc2)Cc1ccccc1)(C)C

InChI 1/C19H20N2O3/c1-19(2,18(22)23)24-13-16-15-10-6-7-11-17(15)21(20-16)12-14-8-4-3-5-9-14/h3-11H,12-13H2,1-2H3,(H,22,23)/f/h22H

InChI_3D 1S/C19H20N2O3/c1-19(2,18(22)23)24-13-16-15-10-6-7-11-17(15)21(20-16)12-14-8-4-3-5-9-14/h3-11H,12-13H2,1-2H3,(H,22,23)

AuxInfo 1/1/N:15,16,1,3,4,2,5,7,8,6,9,17,18,11,10,13,12,14,19,20,21,22,23,24/E:(1,2)(4,5)(8,9)(22,23)/F:15,16,1,3,4,2,5,7,8,6,9,17,18,11,10,13,12,14,19,20,21,23,22,24/E:(1,2)(4,5)(8,9)/rA:44nCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;;;;s11;s13;s14s15s16;d13;s12s17s20;d14;s14;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s23;/rC:3.9332,5.1309,0;;4.6045,4.3896,0;2.9544,4.9258,0;0,1.0058,0;.868,-.4979,0;4.2938,3.4336,0;2.6438,3.9698,0;.868,1.5137,0;1.736,-.0013,0;3.3119,3.2189,0;1.736,1.0058,0;2.6938,-.3126,0;3.9297,-4.1169,0;2.6696,-3.4748,0;4.5718,-2.8568,0;3.0029,2.2678,0;3.0028,-1.2637,0;3.6207,-3.1658,0;3.2858,.5022,0;2.6938,1.3168,0;3.2605,-4.86,0;4.9078,-4.3248,0;3.3117,-2.2147,0;4.0877,5.6064,0;-.4327,-.2506,0;5.0934,4.4943,0;2.6204,5.2979,0;-.4337,1.2545,0;.8677,-.9979,0;4.6295,3.063,0;2.1544,3.8673,0;.868,2.0137,0;2.8241,-3.9503,0;2.5152,-2.9992,0;2.1941,-3.6293,0;4.4173,-2.3813,0;4.7263,-3.3324,0;5.0473,-2.7024,0;3.4784,2.1133,0;2.5273,2.4224,0;3.4783,-1.1092,0;2.5272,-1.4182,0;5.0623,-4.8004,0;

Duplicates DB12739

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12739.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12739.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12739.sdf

Formula	C₁₉H₂₀N₂O₃
MW	324.38
InChIKey	MTHORRSSURHQPZ-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.12
logP	3.4644
PSA	64.35
MR	92.5708
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.21649
PM7_Total_Energy_ev	-3860.55897
PM7_Electronic_Energy_ev	-29340.72737
PM7_Dipole_Debye	2.20245
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.448
PM7_LUMO_Energy_ev	-0.201
PM7_COSMO_Area_square_ang	351.55
PM7_COSMO_Volue_cubic_ang	397.4
PM7_Electron_Affinity_ev	0.201
PM7_Ionization_Energy_ev	8.448
PM7_Energy_Gap_ev	8.247
PM7_Global_Hardness_ev	4.1235
PM7_Global_Softness_ev	0.24251242876197404
PM7_Chemical_Potential_ev	-4.3245
PM7_Electronigativity_ev	4.3245
PM7_Back_Donation_Energy_ev	-1.030875
PM7_Electrophilicity_ev	2.2676488723172064
OPENEYE_Name	2-[(1-benzylindazol-3-yl)methoxy]-2-methyl-propanoic acid
SMILES	c1ccc(cc1)Cn2c3ccccc3c(n2)COC(C(=O)O)(C)C
Canonical_SMILES	OC(=O)C(OCc1nn(c2c1cccc2)Cc1ccccc1)(C)C
InChI	1/C19H20N2O3/c1-19(2,18(22)23)24-13-16-15-10-6-7-11-17(15)21(20-16)12-14-8-4-3-5-9-14/h3-11H,12-13H2,1-2H3,(H,22,23)/f/h22H
InChI_3D	1S/C19H20N2O3/c1-19(2,18(22)23)24-13-16-15-10-6-7-11-17(15)21(20-16)12-14-8-4-3-5-9-14/h3-11H,12-13H2,1-2H3,(H,22,23)
AuxInfo	1/1/N:15,16,1,3,4,2,5,7,8,6,9,17,18,11,10,13,12,14,19,20,21,22,23,24/E:(1,2)(4,5)(8,9)(22,23)/F:15,16,1,3,4,2,5,7,8,6,9,17,18,11,10,13,12,14,19,20,21,23,22,24/E:(1,2)(4,5)(8,9)/rA:44nCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;;;;s11;s13;s14s15s16;d13;s12s17s20;d14;s14;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s23;/rC:3.9332,5.1309,0;;4.6045,4.3896,0;2.9544,4.9258,0;0,1.0058,0;.868,-.4979,0;4.2938,3.4336,0;2.6438,3.9698,0;.868,1.5137,0;1.736,-.0013,0;3.3119,3.2189,0;1.736,1.0058,0;2.6938,-.3126,0;3.9297,-4.1169,0;2.6696,-3.4748,0;4.5718,-2.8568,0;3.0029,2.2678,0;3.0028,-1.2637,0;3.6207,-3.1658,0;3.2858,.5022,0;2.6938,1.3168,0;3.2605,-4.86,0;4.9078,-4.3248,0;3.3117,-2.2147,0;4.0877,5.6064,0;-.4327,-.2506,0;5.0934,4.4943,0;2.6204,5.2979,0;-.4337,1.2545,0;.8677,-.9979,0;4.6295,3.063,0;2.1544,3.8673,0;.868,2.0137,0;2.8241,-3.9503,0;2.5152,-2.9992,0;2.1941,-3.6293,0;4.4173,-2.3813,0;4.7263,-3.3324,0;5.0473,-2.7024,0;3.4784,2.1133,0;2.5273,2.4224,0;3.4783,-1.1092,0;2.5272,-1.4182,0;5.0623,-4.8004,0;
Duplicates	DB12739
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12739.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12739.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12739.sdf