CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36319 (11788)

Formula C₉H₁₀N₂

MW 146.19

InChIKey PBTPREHATAFBEN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.37

logP 1.9336

PSA 31.58

MR 44.5964

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 49.14862

PM7_Total_Energy_ev -1612.09849

PM7_Electronic_Energy_ev -8630.32922

PM7_Dipole_Debye 0.82728

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.857

PM7_LUMO_Energy_ev 1.005

PM7_COSMO_Area_square_ang 186.17

PM7_COSMO_Volue_cubic_ang 188.91

PM7_Electron_Affinity_ev -1.005

PM7_Ionization_Energy_ev 8.857

PM7_Energy_Gap_ev 9.862

PM7_Global_Hardness_ev 4.931

PM7_Global_Softness_ev 0.2027986209693774

PM7_Chemical_Potential_ev -3.926

PM7_Electronigativity_ev 3.926

PM7_Back_Donation_Energy_ev -1.23275

PM7_Electrophilicity_ev 1.5629158385722977

OPENEYE_Name 2-(1~{H}-pyrrol-2-ylmethyl)-1~{H}-pyrrole

SMILES c1cc([nH]c1)Cc2ccc[nH]2

Canonical_SMILES c1ccc([nH]1)Cc1ccc[nH]1

InChI 1/C9H10N2/c1-3-8(10-5-1)7-9-4-2-6-11-9/h1-6,10-11H,7H2

InChI_3D 1S/C9H10N2/c1-3-8(10-5-1)7-9-4-2-6-11-9/h1-6,10-11H,7H2

AuxInfo 1/0/N:1,2,3,4,5,6,9,7,8,10,11/E:(1,2)(3,4)(5,6)(8,9)(10,11)/rA:21nCCCCCCCCCNNHHHHHHHHHH/rB:;s1;s2;d1;d2;d3;d4;s7s8;s5s7;s6s8;s1;s2;s3;s4;s5;s6;s9;s9;s10;s11;/rC:;4.5296,2.519,0;1.0015,0,0;3.5281,2.519,0;-.3065,.9518,0;4.8361,1.5672,0;1.3133,.9518,0;3.2163,1.5672,0;2.2648,1.2595,0;.5008,1.5426,0;4.0288,.9764,0;-.2944,-.4041,0;4.824,2.9231,0;1.2949,-.4049,0;3.2347,2.9238,0;-.7821,1.1061,0;5.3117,1.4129,0;2.1109,1.7352,0;2.4186,.7837,0;.5,2.0426,0;4.0295,.4764,0;

Duplicates ChEBI36319

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36319.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36319.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36319.sdf

Formula	C₉H₁₀N₂
MW	146.19
InChIKey	PBTPREHATAFBEN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.37
logP	1.9336
PSA	31.58
MR	44.5964
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	49.14862
PM7_Total_Energy_ev	-1612.09849
PM7_Electronic_Energy_ev	-8630.32922
PM7_Dipole_Debye	0.82728
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.857
PM7_LUMO_Energy_ev	1.005
PM7_COSMO_Area_square_ang	186.17
PM7_COSMO_Volue_cubic_ang	188.91
PM7_Electron_Affinity_ev	-1.005
PM7_Ionization_Energy_ev	8.857
PM7_Energy_Gap_ev	9.862
PM7_Global_Hardness_ev	4.931
PM7_Global_Softness_ev	0.2027986209693774
PM7_Chemical_Potential_ev	-3.926
PM7_Electronigativity_ev	3.926
PM7_Back_Donation_Energy_ev	-1.23275
PM7_Electrophilicity_ev	1.5629158385722977
OPENEYE_Name	2-(1~{H}-pyrrol-2-ylmethyl)-1~{H}-pyrrole
SMILES	c1cc([nH]c1)Cc2ccc[nH]2
Canonical_SMILES	c1ccc([nH]1)Cc1ccc[nH]1
InChI	1/C9H10N2/c1-3-8(10-5-1)7-9-4-2-6-11-9/h1-6,10-11H,7H2
InChI_3D	1S/C9H10N2/c1-3-8(10-5-1)7-9-4-2-6-11-9/h1-6,10-11H,7H2
AuxInfo	1/0/N:1,2,3,4,5,6,9,7,8,10,11/E:(1,2)(3,4)(5,6)(8,9)(10,11)/rA:21nCCCCCCCCCNNHHHHHHHHHH/rB:;s1;s2;d1;d2;d3;d4;s7s8;s5s7;s6s8;s1;s2;s3;s4;s5;s6;s9;s9;s10;s11;/rC:;4.5296,2.519,0;1.0015,0,0;3.5281,2.519,0;-.3065,.9518,0;4.8361,1.5672,0;1.3133,.9518,0;3.2163,1.5672,0;2.2648,1.2595,0;.5008,1.5426,0;4.0288,.9764,0;-.2944,-.4041,0;4.824,2.9231,0;1.2949,-.4049,0;3.2347,2.9238,0;-.7821,1.1061,0;5.3117,1.4129,0;2.1109,1.7352,0;2.4186,.7837,0;.5,2.0426,0;4.0295,.4764,0;
Duplicates	ChEBI36319
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36319.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36319.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36319.sdf