CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00184_p0 (108)

Formula C₁₀H₁₄N₂

MW 162.23

InChIKey SNICXCGAKADSCV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.5

logP 1.7862

PSA 16.13

MR 53.128

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.87186

PM7_Total_Energy_ev -1789.14276

PM7_Electronic_Energy_ev -10740.30843

PM7_Dipole_Debye 2.96749

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.936

PM7_LUMO_Energy_ev -0.049

PM7_COSMO_Area_square_ang 203.98

PM7_COSMO_Volue_cubic_ang 216.98

PM7_Electron_Affinity_ev 0.049

PM7_Ionization_Energy_ev 8.936

PM7_Energy_Gap_ev 8.887

PM7_Global_Hardness_ev 4.4435

PM7_Global_Softness_ev 0.22504782266231574

PM7_Chemical_Potential_ev -4.4925

PM7_Electronigativity_ev 4.4925

PM7_Back_Donation_Energy_ev -1.110875

PM7_Electrophilicity_ev 2.271020169911106

OPENEYE_Name 3-[(1~{R},2~{S})-1-methylpyrrolidin-2-yl]pyridine

SMILES c1cc(cnc1)C2CCCN2C

Canonical_SMILES CN1CCC[C@H]1c1cccnc1

InChI 1/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3

InChI_3D 1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1

AuxInfo 1/0/N:10,1,6,2,7,3,8,4,5,9,11,12/rA:26cCCCCCCCCCCNNHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;s6;s6;s5s7;;d3s4;s8s9s10;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;1.7295,-1.6257,0;1.1435,-.8136,0;2.6807,-1.3172,0;1.7328,-.0038,0;3.4991,.2671,0;0,2.0104,0;2.6873,-.3169,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.296,-1.8747,0;1.9323,-2.0828,0;.7724,-.4784,0;.7711,-1.1473,0;2.7834,-1.8066,0;3.1782,-1.2673,0;1.9371,.4526,0;3.7911,-.1388,0;3.2071,.673,0;3.905,.5591,0;

Duplicates DB00184_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00184_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00184_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00184_p0.sdf

Formula	C₁₀H₁₄N₂
MW	162.23
InChIKey	SNICXCGAKADSCV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.5
logP	1.7862
PSA	16.13
MR	53.128
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.87186
PM7_Total_Energy_ev	-1789.14276
PM7_Electronic_Energy_ev	-10740.30843
PM7_Dipole_Debye	2.96749
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.936
PM7_LUMO_Energy_ev	-0.049
PM7_COSMO_Area_square_ang	203.98
PM7_COSMO_Volue_cubic_ang	216.98
PM7_Electron_Affinity_ev	0.049
PM7_Ionization_Energy_ev	8.936
PM7_Energy_Gap_ev	8.887
PM7_Global_Hardness_ev	4.4435
PM7_Global_Softness_ev	0.22504782266231574
PM7_Chemical_Potential_ev	-4.4925
PM7_Electronigativity_ev	4.4925
PM7_Back_Donation_Energy_ev	-1.110875
PM7_Electrophilicity_ev	2.271020169911106
OPENEYE_Name	3-[(1~{R},2~{S})-1-methylpyrrolidin-2-yl]pyridine
SMILES	c1cc(cnc1)C2CCCN2C
Canonical_SMILES	CN1CCC[C@H]1c1cccnc1
InChI	1/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3
InChI_3D	1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1
AuxInfo	1/0/N:10,1,6,2,7,3,8,4,5,9,11,12/rA:26cCCCCCCCCCCNNHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;s6;s6;s5s7;;d3s4;s8s9s10;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;1.7295,-1.6257,0;1.1435,-.8136,0;2.6807,-1.3172,0;1.7328,-.0038,0;3.4991,.2671,0;0,2.0104,0;2.6873,-.3169,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.296,-1.8747,0;1.9323,-2.0828,0;.7724,-.4784,0;.7711,-1.1473,0;2.7834,-1.8066,0;3.1782,-1.2673,0;1.9371,.4526,0;3.7911,-.1388,0;3.2071,.673,0;3.905,.5591,0;
Duplicates	DB00184_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00184_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00184_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00184_p0.sdf