CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35989_p7 (11709)

Formula C₇H₁₅N₂

MW 127.21

InChIKey DYQFUHFIBUCCMI-RKPKQXMXNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 24

Number_Heavy_Atoms 9

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.2

logP 0.0977

PSA 7.68

MR 46.1197

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 157.36028

PM7_Total_Energy_ev -1427.87471

PM7_Electronic_Energy_ev -8479.46305

PM7_Dipole_Debye 5.88135

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.321

PM7_LUMO_Energy_ev -4.055

PM7_COSMO_Area_square_ang 161.95

PM7_COSMO_Volue_cubic_ang 171.94

PM7_Electron_Affinity_ev 4.055

PM7_Ionization_Energy_ev 13.321

PM7_Energy_Gap_ev 9.266

PM7_Global_Hardness_ev 4.633

PM7_Global_Softness_ev 0.2158428663932657

PM7_Chemical_Potential_ev -8.688

PM7_Electronigativity_ev 8.688

PM7_Back_Donation_Energy_ev -1.15825

PM7_Electrophilicity_ev 8.146054824088063

OPENEYE_Name 5-aza-1-azoniabicyclo[3.2.2]nonane

SMILES C1CN2CC[NH+](C1)CC2

Canonical_SMILES C1CN2CC[N@H+](C1)CC2

InChI 1/C7H14N2/c1-2-8-4-6-9(3-1)7-5-8/h1-7H2/p+1/fC7H15N2/h8H/q+1

InChI_3D 1S/C7H14N2/c1-2-8-4-6-9(3-1)7-5-8/h1-7H2/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9/E:(2,3)(4,5,6,7)(8,9)/F:1,3,2,6,7,4,5,9,8/E:(4,5)(6,7)/rA:24nCCCCCCCNN+HHHHHHHHHHHHHHH/rB:s1;s1;;;s4;s5;s2s4s5;s3s6s7;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;/rC:;-.4794,-1.0284,0;-.4973,1.0167,0;-2.4781,-.5915,0;-.8685,-.5932,0;-2.4852,.5367,0;-.8742,.5363,0;-1.5837,-1.2921,0;-1.604,1.2537,0;.3883,.315,0;.3941,-.3077,0;.0093,-1.1339,0;-.474,-1.5284,0;-.5028,1.5167,0;-.0108,1.1321,0;-2.6915,-1.0437,0;-2.9663,-.4837,0;-.3855,-.464,0;-.6211,-1.0277,0;-2.9718,.4218,0;-2.706,.9853,0;-.6274,.9711,0;-.3904,.4099,0;-1.7209,1.7398,0;

Duplicates ChEBI35989_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35989_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35989_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35989_p7.sdf

Formula	C₇H₁₅N₂
MW	127.21
InChIKey	DYQFUHFIBUCCMI-RKPKQXMXNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	24
Number_Heavy_Atoms	9
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.2
logP	0.0977
PSA	7.68
MR	46.1197
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	157.36028
PM7_Total_Energy_ev	-1427.87471
PM7_Electronic_Energy_ev	-8479.46305
PM7_Dipole_Debye	5.88135
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.321
PM7_LUMO_Energy_ev	-4.055
PM7_COSMO_Area_square_ang	161.95
PM7_COSMO_Volue_cubic_ang	171.94
PM7_Electron_Affinity_ev	4.055
PM7_Ionization_Energy_ev	13.321
PM7_Energy_Gap_ev	9.266
PM7_Global_Hardness_ev	4.633
PM7_Global_Softness_ev	0.2158428663932657
PM7_Chemical_Potential_ev	-8.688
PM7_Electronigativity_ev	8.688
PM7_Back_Donation_Energy_ev	-1.15825
PM7_Electrophilicity_ev	8.146054824088063
OPENEYE_Name	5-aza-1-azoniabicyclo[3.2.2]nonane
SMILES	C1CN2CC[NH+](C1)CC2
Canonical_SMILES	C1CN2CC[N@H+](C1)CC2
InChI	1/C7H14N2/c1-2-8-4-6-9(3-1)7-5-8/h1-7H2/p+1/fC7H15N2/h8H/q+1
InChI_3D	1S/C7H14N2/c1-2-8-4-6-9(3-1)7-5-8/h1-7H2/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9/E:(2,3)(4,5,6,7)(8,9)/F:1,3,2,6,7,4,5,9,8/E:(4,5)(6,7)/rA:24nCCCCCCCNN+HHHHHHHHHHHHHHH/rB:s1;s1;;;s4;s5;s2s4s5;s3s6s7;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;/rC:;-.4794,-1.0284,0;-.4973,1.0167,0;-2.4781,-.5915,0;-.8685,-.5932,0;-2.4852,.5367,0;-.8742,.5363,0;-1.5837,-1.2921,0;-1.604,1.2537,0;.3883,.315,0;.3941,-.3077,0;.0093,-1.1339,0;-.474,-1.5284,0;-.5028,1.5167,0;-.0108,1.1321,0;-2.6915,-1.0437,0;-2.9663,-.4837,0;-.3855,-.464,0;-.6211,-1.0277,0;-2.9718,.4218,0;-2.706,.9853,0;-.6274,.9711,0;-.3904,.4099,0;-1.7209,1.7398,0;
Duplicates	ChEBI35989_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35989_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35989_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35989_p7.sdf