CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12072_t0 (9806)

Formula C₁₈H₁₈N₂O₃

MW 310.35

InChIKey NHFDRBXTEDBWCZ-BDGWVKIONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

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 1.6

logP 3.2794

PSA 82.19

MR 92.7732

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.85936

PM7_Total_Energy_ev -3712.76536

PM7_Electronic_Energy_ev -26567.34139

PM7_Dipole_Debye 3.37249

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.435

PM7_LUMO_Energy_ev -1.096

PM7_COSMO_Area_square_ang 334.81

PM7_COSMO_Volue_cubic_ang 369.11

PM7_Electron_Affinity_ev 1.096

PM7_Ionization_Energy_ev 8.435

PM7_Energy_Gap_ev 7.339

PM7_Global_Hardness_ev 3.6695

PM7_Global_Softness_ev 0.2725166916473634

PM7_Chemical_Potential_ev -4.7655

PM7_Electronigativity_ev 4.7655

PM7_Back_Donation_Energy_ev -0.917375

PM7_Electrophilicity_ev 3.0944257051369397

OPENEYE_Name 3-[2,4-dimethyl-5-[(~{Z})-(2-oxoindolin-3-ylidene)methyl]-1~{H}-pyrrol-3-yl]propanoic acid

SMILES c1ccc2c(c1)C(=Cc3c(c(c([nH]3)C)CCC(=O)O)C)C(=O)N2

Canonical_SMILES OC(=O)CCc1c(C)[nH]c(c1C)/C=C/1C(=O)Nc2c1cccc2

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/h3-6,9,19H,7-8H2,1-2H3,(H,20,23)(H,21,22)/f/h20-21H

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/h3-6,9,19H,7-8H2,1-2H3,(H,20,23)(H,21,22)/b14-9-

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:15,16,1,2,3,4,17,18,13,6,10,7,5,11,8,9,14,12,19,20,23,22,21/rA:41nCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;d4s5;d6;d7;s5;s11;s9w11;;s6;s10;s7;s14s17;s9s10;s8s12;d12;d14;s14;s1;s2;s3;s4;s13;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s20;s23;/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;7.4423,-1.511,0;7.0373,-.5967,0;7.697,-.8514,0;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;9.4306,-4.8366,0;

Duplicates DB12072_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12072_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12072_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12072_t0.sdf

Formula	C₁₈H₁₈N₂O₃
MW	310.35
InChIKey	NHFDRBXTEDBWCZ-BDGWVKIONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
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	1.6
logP	3.2794
PSA	82.19
MR	92.7732
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.85936
PM7_Total_Energy_ev	-3712.76536
PM7_Electronic_Energy_ev	-26567.34139
PM7_Dipole_Debye	3.37249
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.435
PM7_LUMO_Energy_ev	-1.096
PM7_COSMO_Area_square_ang	334.81
PM7_COSMO_Volue_cubic_ang	369.11
PM7_Electron_Affinity_ev	1.096
PM7_Ionization_Energy_ev	8.435
PM7_Energy_Gap_ev	7.339
PM7_Global_Hardness_ev	3.6695
PM7_Global_Softness_ev	0.2725166916473634
PM7_Chemical_Potential_ev	-4.7655
PM7_Electronigativity_ev	4.7655
PM7_Back_Donation_Energy_ev	-0.917375
PM7_Electrophilicity_ev	3.0944257051369397
OPENEYE_Name	3-[2,4-dimethyl-5-[(~{Z})-(2-oxoindolin-3-ylidene)methyl]-1~{H}-pyrrol-3-yl]propanoic acid
SMILES	c1ccc2c(c1)C(=Cc3c(c(c([nH]3)C)CCC(=O)O)C)C(=O)N2
Canonical_SMILES	OC(=O)CCc1c(C)[nH]c(c1C)/C=C/1C(=O)Nc2c1cccc2
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/h3-6,9,19H,7-8H2,1-2H3,(H,20,23)(H,21,22)/f/h20-21H
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/h3-6,9,19H,7-8H2,1-2H3,(H,20,23)(H,21,22)/b14-9-
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:15,16,1,2,3,4,17,18,13,6,10,7,5,11,8,9,14,12,19,20,23,22,21/rA:41nCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;d4s5;d6;d7;s5;s11;s9w11;;s6;s10;s7;s14s17;s9s10;s8s12;d12;d14;s14;s1;s2;s3;s4;s13;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s20;s23;/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;7.4423,-1.511,0;7.0373,-.5967,0;7.697,-.8514,0;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;9.4306,-4.8366,0;
Duplicates	DB12072_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12072_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12072_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12072_t0.sdf