CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190393_p7 (104452)

Formula C₁₀H₁₃N₂

MW 161.23

InChIKey TVKHGXPZBZKXFM-XUMDBLKRNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 25

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.36

logP 1.9101

PSA 17.33

MR 54.4087

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 202.77843

PM7_Total_Energy_ev -1768.49334

PM7_Electronic_Energy_ev -10439.51422

PM7_Dipole_Debye 9.34841

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.49

PM7_LUMO_Energy_ev -4.476

PM7_COSMO_Area_square_ang 202.23

PM7_COSMO_Volue_cubic_ang 211.8

PM7_Electron_Affinity_ev 4.476

PM7_Ionization_Energy_ev 13.49

PM7_Energy_Gap_ev 9.014

PM7_Global_Hardness_ev 4.507

PM7_Global_Softness_ev 0.2218770800976259

PM7_Chemical_Potential_ev -8.983

PM7_Electronigativity_ev 8.983

PM7_Back_Donation_Energy_ev -1.12675

PM7_Electrophilicity_ev 8.952106611936987

OPENEYE_Name 3-[(1~{S})-1-methyl-2,3-dihydro-1~{H}-pyrrol-1-ium-5-yl]pyridine

SMILES c1cc(cnc1)C2=CCC[NH+]2C

Canonical_SMILES C[NH+]1CCC=C1c1cccnc1

InChI 1/C10H12N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4-6,8H,3,7H2,1H3/p+1/fC10H13N2/h12H/q+1

InChI_3D 1S/C10H12N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4-6,8H,3,7H2,1H3/p+1

AuxInfo 1/1/N:10,1,8,2,6,3,9,4,5,7,11,12/F:m/rA:25cCCCCCCCCCCNN+HHHHHHHHHHHHH/rB:d1;s1;;s2d4;;s5d6;s6;s8;;d3s4;s7s9s10;s1;s2;s3;s4;s6;s8;s8;s9;s9;s10;s10;s10;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;2.6456,.4044,0;1.7328,-.0038,0;3.315,-.3406,0;2.8154,-1.2086,0;1.6466,-2.7392,0;0,2.0104,0;1.8329,-.9991,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.7495,.8935,0;3.7197,-.6342,0;3.6497,.0309,0;2.6609,-1.6842,0;3.2723,-1.4117,0;1.1495,-2.686,0;2.1438,-2.7924,0;1.5934,-3.2363,0;1.3329,-.9975,0;

Duplicates ChEBI190393_p7;ChEBI193521_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190393_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190393_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190393_p7.sdf

Formula	C₁₀H₁₃N₂
MW	161.23
InChIKey	TVKHGXPZBZKXFM-XUMDBLKRNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	25
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.36
logP	1.9101
PSA	17.33
MR	54.4087
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	202.77843
PM7_Total_Energy_ev	-1768.49334
PM7_Electronic_Energy_ev	-10439.51422
PM7_Dipole_Debye	9.34841
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.49
PM7_LUMO_Energy_ev	-4.476
PM7_COSMO_Area_square_ang	202.23
PM7_COSMO_Volue_cubic_ang	211.8
PM7_Electron_Affinity_ev	4.476
PM7_Ionization_Energy_ev	13.49
PM7_Energy_Gap_ev	9.014
PM7_Global_Hardness_ev	4.507
PM7_Global_Softness_ev	0.2218770800976259
PM7_Chemical_Potential_ev	-8.983
PM7_Electronigativity_ev	8.983
PM7_Back_Donation_Energy_ev	-1.12675
PM7_Electrophilicity_ev	8.952106611936987
OPENEYE_Name	3-[(1~{S})-1-methyl-2,3-dihydro-1~{H}-pyrrol-1-ium-5-yl]pyridine
SMILES	c1cc(cnc1)C2=CCC[NH+]2C
Canonical_SMILES	C[NH+]1CCC=C1c1cccnc1
InChI	1/C10H12N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4-6,8H,3,7H2,1H3/p+1/fC10H13N2/h12H/q+1
InChI_3D	1S/C10H12N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4-6,8H,3,7H2,1H3/p+1
AuxInfo	1/1/N:10,1,8,2,6,3,9,4,5,7,11,12/F:m/rA:25cCCCCCCCCCCNN+HHHHHHHHHHHHH/rB:d1;s1;;s2d4;;s5d6;s6;s8;;d3s4;s7s9s10;s1;s2;s3;s4;s6;s8;s8;s9;s9;s10;s10;s10;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;2.6456,.4044,0;1.7328,-.0038,0;3.315,-.3406,0;2.8154,-1.2086,0;1.6466,-2.7392,0;0,2.0104,0;1.8329,-.9991,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.7495,.8935,0;3.7197,-.6342,0;3.6497,.0309,0;2.6609,-1.6842,0;3.2723,-1.4117,0;1.1495,-2.686,0;2.1438,-2.7924,0;1.5934,-3.2363,0;1.3329,-.9975,0;
Duplicates	ChEBI190393_p7;ChEBI193521_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190393_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190393_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190393_p7.sdf