CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07339_p7 (6767)

Formula C₉H₁₀NO₃

MW 180.18

InChIKey RPHLQSHHTJORHI-ZVMOFKGXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.86

logP -0.5931

PSA 58.81

MR 49.5365

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 103.86439

PM7_Total_Energy_ev -2303.66347

PM7_Electronic_Energy_ev -12568.04487

PM7_Dipole_Debye 10.25095

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.554

PM7_LUMO_Energy_ev -5.913

PM7_COSMO_Area_square_ang 199.37

PM7_COSMO_Volue_cubic_ang 209.07

PM7_Electron_Affinity_ev 5.913

PM7_Ionization_Energy_ev 13.554

PM7_Energy_Gap_ev 7.641

PM7_Global_Hardness_ev 3.8205

PM7_Global_Softness_ev 0.261745844784714

PM7_Chemical_Potential_ev -9.7335

PM7_Electronigativity_ev 9.7335

PM7_Back_Donation_Energy_ev -0.955125

PM7_Electrophilicity_ev 12.399034452296819

OPENEYE_Name (1~{R},3~{S})-3-hydroxy-1-methyl-2,3-dihydro-1~{H}-indol-1-ium-5,6-dione

SMILES C1=C2C(=CC(=O)C1=O)[NH+](CC2O)C

Canonical_SMILES O[C@@H]1C[NH+](C2=CC(=O)C(=O)C=C12)C

InChI 1/C9H9NO3/c1-10-4-9(13)5-2-7(11)8(12)3-6(5)10/h2-3,9,13H,4H2,1H3/p+1/fC9H10NO3/h10H/q+1

InChI_3D 1S/C9H9NO3/c1-10-4-9(13)5-2-7(11)8(12)3-6(5)10/h2-3,9,13H,4H2,1H3/p+1/t9-/m1/s1

AuxInfo 1/1/N:9,1,2,7,3,4,5,6,8,10,11,12,13/F:m/rA:23cCCCCCCCCCN+OOOHHHHHHHHHH/rB:;d1;d2s3;s1;s2s5;;s3s7;;s4s7s9;d5;d6;s8;s1;s2;s7;s7;s8;s9;s9;s9;s13;s10;/rC:.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;;0,1.0058,0;3.2858,.5023,0;2.6938,-.3125,0;1.9821,2.9156,0;2.6938,1.3169,0;-.8653,-.5013,0;-.8675,1.5032,0;4.2093,-1.1876,0;.8677,-.9978,0;.868,2.0138,0;3.6573,.8369,0;3.6574,.1677,0;2.4904,-.7693,0;1.5253,2.7123,0;2.4388,3.119,0;1.7787,3.3724,0;4.2093,-1.6876,0;3.1268,1.5669,0;

Duplicates DB07339_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07339_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07339_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07339_p7.sdf

Formula	C₉H₁₀NO₃
MW	180.18
InChIKey	RPHLQSHHTJORHI-ZVMOFKGXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.86
logP	-0.5931
PSA	58.81
MR	49.5365
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	103.86439
PM7_Total_Energy_ev	-2303.66347
PM7_Electronic_Energy_ev	-12568.04487
PM7_Dipole_Debye	10.25095
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.554
PM7_LUMO_Energy_ev	-5.913
PM7_COSMO_Area_square_ang	199.37
PM7_COSMO_Volue_cubic_ang	209.07
PM7_Electron_Affinity_ev	5.913
PM7_Ionization_Energy_ev	13.554
PM7_Energy_Gap_ev	7.641
PM7_Global_Hardness_ev	3.8205
PM7_Global_Softness_ev	0.261745844784714
PM7_Chemical_Potential_ev	-9.7335
PM7_Electronigativity_ev	9.7335
PM7_Back_Donation_Energy_ev	-0.955125
PM7_Electrophilicity_ev	12.399034452296819
OPENEYE_Name	(1~{R},3~{S})-3-hydroxy-1-methyl-2,3-dihydro-1~{H}-indol-1-ium-5,6-dione
SMILES	C1=C2C(=CC(=O)C1=O)[NH+](CC2O)C
Canonical_SMILES	O[C@@H]1C[NH+](C2=CC(=O)C(=O)C=C12)C
InChI	1/C9H9NO3/c1-10-4-9(13)5-2-7(11)8(12)3-6(5)10/h2-3,9,13H,4H2,1H3/p+1/fC9H10NO3/h10H/q+1
InChI_3D	1S/C9H9NO3/c1-10-4-9(13)5-2-7(11)8(12)3-6(5)10/h2-3,9,13H,4H2,1H3/p+1/t9-/m1/s1
AuxInfo	1/1/N:9,1,2,7,3,4,5,6,8,10,11,12,13/F:m/rA:23cCCCCCCCCCN+OOOHHHHHHHHHH/rB:;d1;d2s3;s1;s2s5;;s3s7;;s4s7s9;d5;d6;s8;s1;s2;s7;s7;s8;s9;s9;s9;s13;s10;/rC:.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;;0,1.0058,0;3.2858,.5023,0;2.6938,-.3125,0;1.9821,2.9156,0;2.6938,1.3169,0;-.8653,-.5013,0;-.8675,1.5032,0;4.2093,-1.1876,0;.8677,-.9978,0;.868,2.0138,0;3.6573,.8369,0;3.6574,.1677,0;2.4904,-.7693,0;1.5253,2.7123,0;2.4388,3.119,0;1.7787,3.3724,0;4.2093,-1.6876,0;3.1268,1.5669,0;
Duplicates	DB07339_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07339_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07339_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07339_p7.sdf