CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01902_t1 (2139)

Formula C₆H₉NO₂

MW 127.14

InChIKey SJRDEJISAPSNAY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 3

Unbranched_Chain 2

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 0.28

logP 0.9192

PSA 45.39

MR 34.547

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.34352

PM7_Total_Energy_ev -1634.45212

PM7_Electronic_Energy_ev -7651.73529

PM7_Dipole_Debye 5.39601

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.114

PM7_LUMO_Energy_ev 1.079

PM7_COSMO_Area_square_ang 157.26

PM7_COSMO_Volue_cubic_ang 155.21

PM7_Electron_Affinity_ev -1.079

PM7_Ionization_Energy_ev 8.114

PM7_Energy_Gap_ev 9.193

PM7_Global_Hardness_ev 4.5965

PM7_Global_Softness_ev 0.21755683672359405

PM7_Chemical_Potential_ev -3.5175

PM7_Electronigativity_ev 3.5175

PM7_Back_Donation_Energy_ev -1.149125

PM7_Electrophilicity_ev 1.345894294571957

OPENEYE_Name 1-ethylpyrrole-2,5-diol

SMILES c1(ccc(n1CC)O)O

Canonical_SMILES CCn1c(O)ccc1O

InChI 1/C6H9NO2/c1-2-7-5(8)3-4-6(7)9/h3-4,8-9H,2H2,1H3

InChI_3D 1S/C6H9NO2/c1-2-7-5(8)3-4-6(7)9/h3-4,8-9H,2H2,1H3

AuxInfo 1/0/N:5,6,3,4,1,2,7,8,9/E:(3,4)(5,6)(8,9)/rA:18nCCCCCCNOOHHHHHHHHH/rB:;d1;d2s3;;s5;s1s2s6;s1;s2;s3;s4;s5;s5;s5;s6;s6;s8;s9;/rC:-.3065,.9518,0;1.3133,.9518,0;;1.0015,0,0;.4977,3.5426,0;.4993,2.5426,0;.5008,1.5426,0;-1.2577,1.2604,0;2.2648,1.2595,0;-.2944,-.4041,0;1.2949,-.4049,0;-.0023,3.5418,0;.9977,3.5434,0;.497,4.0426,0;.9993,2.5434,0;-.0007,2.5418,0;-1.6291,.9257,0;2.3694,1.7484,0;

Duplicates DB01902_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01902_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01902_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01902_t1.sdf

Formula	C₆H₉NO₂
MW	127.14
InChIKey	SJRDEJISAPSNAY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	3
Unbranched_Chain	2
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	0.28
logP	0.9192
PSA	45.39
MR	34.547
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.34352
PM7_Total_Energy_ev	-1634.45212
PM7_Electronic_Energy_ev	-7651.73529
PM7_Dipole_Debye	5.39601
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.114
PM7_LUMO_Energy_ev	1.079
PM7_COSMO_Area_square_ang	157.26
PM7_COSMO_Volue_cubic_ang	155.21
PM7_Electron_Affinity_ev	-1.079
PM7_Ionization_Energy_ev	8.114
PM7_Energy_Gap_ev	9.193
PM7_Global_Hardness_ev	4.5965
PM7_Global_Softness_ev	0.21755683672359405
PM7_Chemical_Potential_ev	-3.5175
PM7_Electronigativity_ev	3.5175
PM7_Back_Donation_Energy_ev	-1.149125
PM7_Electrophilicity_ev	1.345894294571957
OPENEYE_Name	1-ethylpyrrole-2,5-diol
SMILES	c1(ccc(n1CC)O)O
Canonical_SMILES	CCn1c(O)ccc1O
InChI	1/C6H9NO2/c1-2-7-5(8)3-4-6(7)9/h3-4,8-9H,2H2,1H3
InChI_3D	1S/C6H9NO2/c1-2-7-5(8)3-4-6(7)9/h3-4,8-9H,2H2,1H3
AuxInfo	1/0/N:5,6,3,4,1,2,7,8,9/E:(3,4)(5,6)(8,9)/rA:18nCCCCCCNOOHHHHHHHHH/rB:;d1;d2s3;;s5;s1s2s6;s1;s2;s3;s4;s5;s5;s5;s6;s6;s8;s9;/rC:-.3065,.9518,0;1.3133,.9518,0;;1.0015,0,0;.4977,3.5426,0;.4993,2.5426,0;.5008,1.5426,0;-1.2577,1.2604,0;2.2648,1.2595,0;-.2944,-.4041,0;1.2949,-.4049,0;-.0023,3.5418,0;.9977,3.5434,0;.497,4.0426,0;.9993,2.5434,0;-.0007,2.5418,0;-1.6291,.9257,0;2.3694,1.7484,0;
Duplicates	DB01902_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01902_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01902_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01902_t1.sdf