CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30734_s0_t0 (8915)

Formula C₁₀H₁₄N₂O

MW 178.23

InChIKey RWFBQHICRCUQJJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.12

logP 1.7111

PSA 33.12

MR 54.9145

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 38.95316

PM7_Total_Energy_ev -2082.41906

PM7_Electronic_Energy_ev -12715.80631

PM7_Dipole_Debye 7.49427

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.592

PM7_LUMO_Energy_ev -0.317

PM7_COSMO_Area_square_ang 208.39

PM7_COSMO_Volue_cubic_ang 227.67

PM7_Electron_Affinity_ev 0.317

PM7_Ionization_Energy_ev 8.592

PM7_Energy_Gap_ev 8.275

PM7_Global_Hardness_ev 4.1375

PM7_Global_Softness_ev 0.24169184290030213

PM7_Chemical_Potential_ev -4.4545

PM7_Electronigativity_ev 4.4545

PM7_Back_Donation_Energy_ev -1.034375

PM7_Electrophilicity_ev 2.397893685800604

OPENEYE_Name 3-[(1~{S},2~{S})-1-methyl-1-oxido-pyrrolidin-1-ium-2-yl]pyridine

SMILES c1cc(cnc1)C2CCC[N+]2(C)[O-]

Canonical_SMILES C[N@+]1(O)CCC[C@H]1c1cccnc1

InChI 1/C10H14N2O/c1-12(13)7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3

InChI_3D 1S/C10H15N2O/c1-12(13)7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10,13H,3,5,7H2,1H3/q+1/t10-,12-/m0/s1

AuxInfo 1/0/N:10,1,6,2,7,3,8,4,5,9,11,12,13/CRV:12+1,13-1/rA:27cCCCCCCCCCCNN+O-HHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;s6;s6;s5s7;;d3s4;s8s9s10;s12;s1;s2;s3;s4;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;3.1382,.806,0;2.1421,.9104,0;3.3438,-.1726,0;1.7328,-.0038,0;3.5114,-2.0893,0;0,2.0104,0;2.4793,-.676,0;1.7369,-1.346,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.1385,1.306,0;3.6355,.8575,0;1.6668,1.0655,0;2.2463,1.3994,0;3.8194,-.0182,0;3.5479,-.629,0;1.4386,-.408,0;3.1076,-2.3842,0;3.9152,-1.7944,0;3.8063,-2.4931,0;

Duplicates ChEBI30734_s0_t0;ChEBI30734_s0_t1;ChEBI142659_s0_t0;ChEBI142659_s0_t1;ChEBI142660_t0;ChEBI142660_t1;ChEBI142661_t0;ChEBI142661_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30734_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30734_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30734_s0_t0.sdf

Formula	C₁₀H₁₄N₂O
MW	178.23
InChIKey	RWFBQHICRCUQJJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.12
logP	1.7111
PSA	33.12
MR	54.9145
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	38.95316
PM7_Total_Energy_ev	-2082.41906
PM7_Electronic_Energy_ev	-12715.80631
PM7_Dipole_Debye	7.49427
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.592
PM7_LUMO_Energy_ev	-0.317
PM7_COSMO_Area_square_ang	208.39
PM7_COSMO_Volue_cubic_ang	227.67
PM7_Electron_Affinity_ev	0.317
PM7_Ionization_Energy_ev	8.592
PM7_Energy_Gap_ev	8.275
PM7_Global_Hardness_ev	4.1375
PM7_Global_Softness_ev	0.24169184290030213
PM7_Chemical_Potential_ev	-4.4545
PM7_Electronigativity_ev	4.4545
PM7_Back_Donation_Energy_ev	-1.034375
PM7_Electrophilicity_ev	2.397893685800604
OPENEYE_Name	3-[(1~{S},2~{S})-1-methyl-1-oxido-pyrrolidin-1-ium-2-yl]pyridine
SMILES	c1cc(cnc1)C2CCC[N+]2(C)[O-]
Canonical_SMILES	C[N@+]1(O)CCC[C@H]1c1cccnc1
InChI	1/C10H14N2O/c1-12(13)7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3
InChI_3D	1S/C10H15N2O/c1-12(13)7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10,13H,3,5,7H2,1H3/q+1/t10-,12-/m0/s1
AuxInfo	1/0/N:10,1,6,2,7,3,8,4,5,9,11,12,13/CRV:12+1,13-1/rA:27cCCCCCCCCCCNN+O-HHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;s6;s6;s5s7;;d3s4;s8s9s10;s12;s1;s2;s3;s4;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;3.1382,.806,0;2.1421,.9104,0;3.3438,-.1726,0;1.7328,-.0038,0;3.5114,-2.0893,0;0,2.0104,0;2.4793,-.676,0;1.7369,-1.346,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.1385,1.306,0;3.6355,.8575,0;1.6668,1.0655,0;2.2463,1.3994,0;3.8194,-.0182,0;3.5479,-.629,0;1.4386,-.408,0;3.1076,-2.3842,0;3.9152,-1.7944,0;3.8063,-2.4931,0;
Duplicates	ChEBI30734_s0_t0;ChEBI30734_s0_t1;ChEBI142659_s0_t0;ChEBI142659_s0_t1;ChEBI142660_t0;ChEBI142660_t1;ChEBI142661_t0;ChEBI142661_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30734_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30734_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30734_s0_t0.sdf