CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00832_s0_t1 (941)

Formula C₁₁H₁₁NO₂

MW 189.21

InChIKey HKISVIYTVBXSEX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.74

logP 2.1033

PSA 45.39

MR 55.176

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.24426

PM7_Total_Energy_ev -2275.17449

PM7_Electronic_Energy_ev -12941.41877

PM7_Dipole_Debye 5.78305

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.096

PM7_LUMO_Energy_ev 0.34

PM7_COSMO_Area_square_ang 216.99

PM7_COSMO_Volue_cubic_ang 224.86

PM7_Electron_Affinity_ev -0.34

PM7_Ionization_Energy_ev 8.096

PM7_Energy_Gap_ev 8.436

PM7_Global_Hardness_ev 4.218

PM7_Global_Softness_ev 0.2370791844476055

PM7_Chemical_Potential_ev -3.878

PM7_Electronigativity_ev 3.878

PM7_Back_Donation_Energy_ev -1.0545

PM7_Electrophilicity_ev 1.7827031768610715

OPENEYE_Name 1-methyl-3-phenyl-pyrrole-2,5-diol

SMILES c1ccc(cc1)c2c(n(c(c2)O)C)O

Canonical_SMILES Cn1c(O)cc(c1O)c1ccccc1

InChI 1/C11H11NO2/c1-12-10(13)7-9(11(12)14)8-5-3-2-4-6-8/h2-7,13-14H,1H3

InChI_3D 1S/C11H11NO2/c1-12-10(13)7-9(11(12)14)8-5-3-2-4-6-8/h2-7,13-14H,1H3

AuxInfo 1/0/N:11,1,2,3,4,5,9,6,10,7,8,12,13,14/E:(3,4)(5,6)/rA:25nCCCCCCCCCCCNOOHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7;s6d8s9;;s7s8s11;s7;s8;s1;s2;s3;s4;s5;s9;s11;s11;s11;s13;s14;/rC:2.768,-2.4376,0;1.7737,-2.5438,0;3.1785,-1.5257,0;1.1838,-1.7299,0;2.5887,-.7118,0;1.5883,-.8097,0;-.3065,.9518,0;1.3133,.9518,0;;1.0015,0,0;.4993,2.5426,0;.5008,1.5426,0;-1.2577,1.2604,0;2.2648,1.2595,0;3.0614,-2.8425,0;1.5704,-3.0006,0;3.6759,-1.4748,0;.6866,-1.783,0;2.7939,-.2558,0;-.2944,-.4041,0;-.0007,2.5418,0;.9993,2.5434,0;.4985,3.0426,0;-1.6291,.9257,0;2.3694,1.7484,0;

Duplicates DB00832_s0_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00832_s0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00832_s0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00832_s0_t1.sdf

Formula	C₁₁H₁₁NO₂
MW	189.21
InChIKey	HKISVIYTVBXSEX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.74
logP	2.1033
PSA	45.39
MR	55.176
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.24426
PM7_Total_Energy_ev	-2275.17449
PM7_Electronic_Energy_ev	-12941.41877
PM7_Dipole_Debye	5.78305
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.096
PM7_LUMO_Energy_ev	0.34
PM7_COSMO_Area_square_ang	216.99
PM7_COSMO_Volue_cubic_ang	224.86
PM7_Electron_Affinity_ev	-0.34
PM7_Ionization_Energy_ev	8.096
PM7_Energy_Gap_ev	8.436
PM7_Global_Hardness_ev	4.218
PM7_Global_Softness_ev	0.2370791844476055
PM7_Chemical_Potential_ev	-3.878
PM7_Electronigativity_ev	3.878
PM7_Back_Donation_Energy_ev	-1.0545
PM7_Electrophilicity_ev	1.7827031768610715
OPENEYE_Name	1-methyl-3-phenyl-pyrrole-2,5-diol
SMILES	c1ccc(cc1)c2c(n(c(c2)O)C)O
Canonical_SMILES	Cn1c(O)cc(c1O)c1ccccc1
InChI	1/C11H11NO2/c1-12-10(13)7-9(11(12)14)8-5-3-2-4-6-8/h2-7,13-14H,1H3
InChI_3D	1S/C11H11NO2/c1-12-10(13)7-9(11(12)14)8-5-3-2-4-6-8/h2-7,13-14H,1H3
AuxInfo	1/0/N:11,1,2,3,4,5,9,6,10,7,8,12,13,14/E:(3,4)(5,6)/rA:25nCCCCCCCCCCCNOOHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7;s6d8s9;;s7s8s11;s7;s8;s1;s2;s3;s4;s5;s9;s11;s11;s11;s13;s14;/rC:2.768,-2.4376,0;1.7737,-2.5438,0;3.1785,-1.5257,0;1.1838,-1.7299,0;2.5887,-.7118,0;1.5883,-.8097,0;-.3065,.9518,0;1.3133,.9518,0;;1.0015,0,0;.4993,2.5426,0;.5008,1.5426,0;-1.2577,1.2604,0;2.2648,1.2595,0;3.0614,-2.8425,0;1.5704,-3.0006,0;3.6759,-1.4748,0;.6866,-1.783,0;2.7939,-.2558,0;-.2944,-.4041,0;-.0007,2.5418,0;.9993,2.5434,0;.4985,3.0426,0;-1.6291,.9257,0;2.3694,1.7484,0;
Duplicates	DB00832_s0_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00832_s0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00832_s0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00832_s0_t1.sdf