CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35988_p7 (11707)

Formula C₇H₁₅N₂

MW 127.21

InChIKey HYTQTNKKOHXGKR-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 0.65

logP 0.4453

PSA 7.68

MR 46.1197

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 153.56929

PM7_Total_Energy_ev -1428.04141

PM7_Electronic_Energy_ev -8514.51339

PM7_Dipole_Debye 4.91457

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -13.59

PM7_LUMO_Energy_ev -3.877

PM7_COSMO_Area_square_ang 161.12

PM7_COSMO_Volue_cubic_ang 169.92

PM7_Electron_Affinity_ev 3.877

PM7_Ionization_Energy_ev 13.59

PM7_Energy_Gap_ev 9.713

PM7_Global_Hardness_ev 4.8565

PM7_Global_Softness_ev 0.20590960568310512

PM7_Chemical_Potential_ev -8.7335

PM7_Electronigativity_ev 8.7335

PM7_Back_Donation_Energy_ev -1.214125

PM7_Electrophilicity_ev 7.852776922680943

OPENEYE_Name 5-aza-1-azoniabicyclo[3.3.1]nonane

SMILES C1CN2CCC[NH+](C1)C2

Canonical_SMILES C1CN2CCC[N@H+](C1)C2

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

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

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9/E:(1,2)(3,4,5,6)(8,9)/F:1,2,4,3,6,5,7,9,8/E:(1,2)(3,5)(4,6)/rA:24nCCCCCCCNN+HHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;;s3s5s7;s4s6s7;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;/rC:;-2.6548,-.0422,0;-.3714,-.9285,0;-.4065,.9296,0;-2.2483,-.9718,0;-2.2848,.9024,0;-.9657,-.0215,0;-1.2989,-1.3396,0;-1.3533,1.3042,0;.3914,.3111,0;.4011,-.2985,0;-3.0455,-.3542,0;-3.0573,.2544,0;.1253,-.9857,0;-.296,-1.4228,0;-.3497,1.4264,0;.0879,1.0039,0;-2.3027,-1.4688,0;-2.7426,-1.0473,0;-2.7816,.9589,0;-2.3581,1.397,0;-.5619,.2734,0;-.5513,-.3013,0;-1.3609,1.8041,0;

Duplicates ChEBI35988_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35988_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35988_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35988_p7.sdf

Formula	C₇H₁₅N₂
MW	127.21
InChIKey	HYTQTNKKOHXGKR-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	0.65
logP	0.4453
PSA	7.68
MR	46.1197
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	153.56929
PM7_Total_Energy_ev	-1428.04141
PM7_Electronic_Energy_ev	-8514.51339
PM7_Dipole_Debye	4.91457
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-13.59
PM7_LUMO_Energy_ev	-3.877
PM7_COSMO_Area_square_ang	161.12
PM7_COSMO_Volue_cubic_ang	169.92
PM7_Electron_Affinity_ev	3.877
PM7_Ionization_Energy_ev	13.59
PM7_Energy_Gap_ev	9.713
PM7_Global_Hardness_ev	4.8565
PM7_Global_Softness_ev	0.20590960568310512
PM7_Chemical_Potential_ev	-8.7335
PM7_Electronigativity_ev	8.7335
PM7_Back_Donation_Energy_ev	-1.214125
PM7_Electrophilicity_ev	7.852776922680943
OPENEYE_Name	5-aza-1-azoniabicyclo[3.3.1]nonane
SMILES	C1CN2CCC[NH+](C1)C2
Canonical_SMILES	C1CN2CCC[N@H+](C1)C2
InChI	1/C7H14N2/c1-3-8-5-2-6-9(4-1)7-8/h1-7H2/p+1/fC7H15N2/h8H/q+1
InChI_3D	1S/C7H14N2/c1-3-8-5-2-6-9(4-1)7-8/h1-7H2/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9/E:(1,2)(3,4,5,6)(8,9)/F:1,2,4,3,6,5,7,9,8/E:(1,2)(3,5)(4,6)/rA:24nCCCCCCCNN+HHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;;s3s5s7;s4s6s7;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;/rC:;-2.6548,-.0422,0;-.3714,-.9285,0;-.4065,.9296,0;-2.2483,-.9718,0;-2.2848,.9024,0;-.9657,-.0215,0;-1.2989,-1.3396,0;-1.3533,1.3042,0;.3914,.3111,0;.4011,-.2985,0;-3.0455,-.3542,0;-3.0573,.2544,0;.1253,-.9857,0;-.296,-1.4228,0;-.3497,1.4264,0;.0879,1.0039,0;-2.3027,-1.4688,0;-2.7426,-1.0473,0;-2.7816,.9589,0;-2.3581,1.397,0;-.5619,.2734,0;-.5513,-.3013,0;-1.3609,1.8041,0;
Duplicates	ChEBI35988_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35988_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35988_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35988_p7.sdf