CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12072_t1 (9807)

Formula C₁₈H₁₇N₂O₃

MW 309.34

InChIKey GMROZDPZEUVIGD-AGEZOYRRNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.12

logP 1.7663

PSA 89.11

MR 90.7712

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.01553

PM7_Total_Energy_ev -3698.855

PM7_Electronic_Energy_ev -26765.16001

PM7_Dipole_Debye 27.66208

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.483

PM7_LUMO_Energy_ev 1.657

PM7_COSMO_Area_square_ang 326.22

PM7_COSMO_Volue_cubic_ang 374.43

PM7_Electron_Affinity_ev -1.657

PM7_Ionization_Energy_ev 4.483

PM7_Energy_Gap_ev 6.14

PM7_Global_Hardness_ev 3.07

PM7_Global_Softness_ev 0.3257328990228013

PM7_Chemical_Potential_ev -1.413

PM7_Electronigativity_ev 1.413

PM7_Back_Donation_Energy_ev -0.7675

PM7_Electrophilicity_ev 0.3251741042345277

OPENEYE_Name 3-[(5~{E})-5-[(2-hydroxy-1~{H}-indol-3-yl)methylene]-4-methyl-2-methylene-pyrrol-3-yl]propanoate

SMILES c1ccc2c(c1)c(c([nH]2)O)C=c3c(c(c(=C)[nH]3)CCC(=O)[O-])C

Canonical_SMILES OC(=O)CCc1c(=C)[nH]/c(=C/c2c(O)[nH]c3c2cccc3)/c1C

InChI 1/C18H18N2O3/c1-10-12(7-8-17(21)22)11(2)19-16(10)9-14-13-5-3-4-6-15(13)20-18(14)23/h3-6,9,19-20,23H,2,7-8H2,1H3,(H,21,22)/p-1/fC18H17N2O3/q-1

InChI_3D 1S/C18H18N2O3/c1-10-12(7-8-17(21)22)11(2)19-16(10)9-14-13-5-3-4-6-15(13)20-18(14)23/h3-6,9,19-20,23H,2,7-8H2,1H3,(H,21,22)/b16-9+

AuxInfo 1/1/N:15,16,1,2,3,4,17,18,13,6,10,7,5,11,8,9,14,12,19,20,22,23,21/E:(21,22)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCNNOOO-HHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;s7;s5;d11;w9s11;;s6;d10;s7;s14s17;s9s10;s8s12;s12;d14;s14;s1;s2;s3;s4;s13;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;5.1184,-2.5422,0;6.1145,-2.438,0;1.736,1.0058,0;4.7145,-1.6275,0;6.3255,-1.4589,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,-1.2636,0;8.1181,-4.6708,0;4.6169,-3.4074,0;7.2398,-1.0539,0;6.7824,-3.1823,0;7.4502,-3.9265,0;5.4559,-.9559,0;2.6938,1.3169,0;4.2858,.5024,0;7.8075,-5.6213,0;9.0966,-4.4645,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.6682,-1.6351,0;5.0494,-3.6581,0;4.1843,-3.1566,0;4.3661,-3.8399,0;7.6438,-1.3485,0;7.293,-.5567,0;7.1545,-2.8483,0;6.4102,-3.5162,0;7.0781,-4.2605,0;7.8224,-3.5926,0;5.4031,-.4587,0;2.8483,1.7924,0;4.5358,.9354,0;

Duplicates DB12072_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12072_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12072_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12072_t1.sdf

Formula	C₁₈H₁₇N₂O₃
MW	309.34
InChIKey	GMROZDPZEUVIGD-AGEZOYRRNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.12
logP	1.7663
PSA	89.11
MR	90.7712
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.01553
PM7_Total_Energy_ev	-3698.855
PM7_Electronic_Energy_ev	-26765.16001
PM7_Dipole_Debye	27.66208
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.483
PM7_LUMO_Energy_ev	1.657
PM7_COSMO_Area_square_ang	326.22
PM7_COSMO_Volue_cubic_ang	374.43
PM7_Electron_Affinity_ev	-1.657
PM7_Ionization_Energy_ev	4.483
PM7_Energy_Gap_ev	6.14
PM7_Global_Hardness_ev	3.07
PM7_Global_Softness_ev	0.3257328990228013
PM7_Chemical_Potential_ev	-1.413
PM7_Electronigativity_ev	1.413
PM7_Back_Donation_Energy_ev	-0.7675
PM7_Electrophilicity_ev	0.3251741042345277
OPENEYE_Name	3-[(5~{E})-5-[(2-hydroxy-1~{H}-indol-3-yl)methylene]-4-methyl-2-methylene-pyrrol-3-yl]propanoate
SMILES	c1ccc2c(c1)c(c([nH]2)O)C=c3c(c(c(=C)[nH]3)CCC(=O)[O-])C
Canonical_SMILES	OC(=O)CCc1c(=C)[nH]/c(=C/c2c(O)[nH]c3c2cccc3)/c1C
InChI	1/C18H18N2O3/c1-10-12(7-8-17(21)22)11(2)19-16(10)9-14-13-5-3-4-6-15(13)20-18(14)23/h3-6,9,19-20,23H,2,7-8H2,1H3,(H,21,22)/p-1/fC18H17N2O3/q-1
InChI_3D	1S/C18H18N2O3/c1-10-12(7-8-17(21)22)11(2)19-16(10)9-14-13-5-3-4-6-15(13)20-18(14)23/h3-6,9,19-20,23H,2,7-8H2,1H3,(H,21,22)/b16-9+
AuxInfo	1/1/N:15,16,1,2,3,4,17,18,13,6,10,7,5,11,8,9,14,12,19,20,22,23,21/E:(21,22)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCNNOOO-HHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;s7;s5;d11;w9s11;;s6;d10;s7;s14s17;s9s10;s8s12;s12;d14;s14;s1;s2;s3;s4;s13;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;5.1184,-2.5422,0;6.1145,-2.438,0;1.736,1.0058,0;4.7145,-1.6275,0;6.3255,-1.4589,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,-1.2636,0;8.1181,-4.6708,0;4.6169,-3.4074,0;7.2398,-1.0539,0;6.7824,-3.1823,0;7.4502,-3.9265,0;5.4559,-.9559,0;2.6938,1.3169,0;4.2858,.5024,0;7.8075,-5.6213,0;9.0966,-4.4645,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.6682,-1.6351,0;5.0494,-3.6581,0;4.1843,-3.1566,0;4.3661,-3.8399,0;7.6438,-1.3485,0;7.293,-.5567,0;7.1545,-2.8483,0;6.4102,-3.5162,0;7.0781,-4.2605,0;7.8224,-3.5926,0;5.4031,-.4587,0;2.8483,1.7924,0;4.5358,.9354,0;
Duplicates	DB12072_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12072_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12072_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12072_t1.sdf