CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14841_p7 (12059)

Formula C₁₅H₁₆N

MW 210.3

InChIKey HKHCSWPSUSWGLI-XXKZWJPLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 4

Number_Bonds 35

Rotat_Bonds 1

Unbranched_Chain 0

Chiral_Centers 2

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.71

logP 3.2437

PSA 16.61

MR 71.4764

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 219.66971

PM7_Total_Energy_ev -2236.59632

PM7_Electronic_Energy_ev -15160.21169

PM7_Dipole_Debye 15.41992

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.288

PM7_LUMO_Energy_ev -3.825

PM7_COSMO_Area_square_ang 249.48

PM7_COSMO_Volue_cubic_ang 274.19

PM7_Electron_Affinity_ev 3.825

PM7_Ionization_Energy_ev 11.288

PM7_Energy_Gap_ev 7.463

PM7_Global_Hardness_ev 3.7315

PM7_Global_Softness_ev 0.26798874447273213

PM7_Chemical_Potential_ev -7.5565

PM7_Electronigativity_ev 7.5565

PM7_Back_Donation_Energy_ev -0.932875

PM7_Electrophilicity_ev 7.651171412300683

OPENEYE_Name (1~{R},5~{S})-1-(2-naphthyl)-3-azoniabicyclo[3.1.0]hexane

SMILES c1ccc2cc(ccc2c1)C34CC3C[NH2+]C4

Canonical_SMILES c1ccc2c(c1)cc(cc2)[C@@]12C[NH2+]C[C@H]2C1

InChI 1/C15H15N/c1-2-4-12-7-13(6-5-11(12)3-1)15-8-14(15)9-16-10-15/h1-7,14,16H,8-10H2/p+1/fC15H16N/h16H/q+1

InChI_3D 1S/C15H15N/c1-2-4-12-7-13(6-5-11(12)3-1)15-8-14(15)9-16-10-15/h1-7,14,16H,8-10H2/p+1/t14-,15+/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,11,12,13,8,9,10,14,15,16/F:m/rA:32cCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;;;;s11s12;s10s11s13s14;s12s13;s1;s2;s3;s4;s5;s6;s7;s11;s11;s12;s12;s13;s13;s14;s16;s16;/rC:2.8887,-5.6588,0;1.8886,-5.5533,0;3.4748,-4.8479,0;1.4746,-4.637,0;3.6579,-3.1217,0;3.2509,-2.2029,0;1.6574,-2.9133,0;3.0709,-3.9313,0;2.0706,-3.8271,0;2.2506,-2.0987,0;2.405,-.0001,0;.5879,.809,0;.5879,-.809,0;1.5389,.5,0;1.5389,-.5,0;;3.0926,-6.1153,0;1.5957,-5.9586,0;3.972,-4.9005,0;.9773,-4.5845,0;4.1551,-3.1741,0;3.545,-1.7985,0;1.16,-2.8622,0;2.7264,.3829,0;2.7264,-.3832,0;.1549,1.059,0;.7913,1.2658,0;.7913,-1.2658,0;.1549,-1.059,0;1.7423,.9568,0;-.3716,-.3346,0;-.3716,.3346,0;

Duplicates DB14841_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14841_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14841_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14841_p7.sdf

Formula	C₁₅H₁₆N
MW	210.3
InChIKey	HKHCSWPSUSWGLI-XXKZWJPLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	4
Number_Bonds	35
Rotat_Bonds	1
Unbranched_Chain	0
Chiral_Centers	2
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.71
logP	3.2437
PSA	16.61
MR	71.4764
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	219.66971
PM7_Total_Energy_ev	-2236.59632
PM7_Electronic_Energy_ev	-15160.21169
PM7_Dipole_Debye	15.41992
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.288
PM7_LUMO_Energy_ev	-3.825
PM7_COSMO_Area_square_ang	249.48
PM7_COSMO_Volue_cubic_ang	274.19
PM7_Electron_Affinity_ev	3.825
PM7_Ionization_Energy_ev	11.288
PM7_Energy_Gap_ev	7.463
PM7_Global_Hardness_ev	3.7315
PM7_Global_Softness_ev	0.26798874447273213
PM7_Chemical_Potential_ev	-7.5565
PM7_Electronigativity_ev	7.5565
PM7_Back_Donation_Energy_ev	-0.932875
PM7_Electrophilicity_ev	7.651171412300683
OPENEYE_Name	(1~{R},5~{S})-1-(2-naphthyl)-3-azoniabicyclo[3.1.0]hexane
SMILES	c1ccc2cc(ccc2c1)C34CC3C[NH2+]C4
Canonical_SMILES	c1ccc2c(c1)cc(cc2)[C@@]12C[NH2+]C[C@H]2C1
InChI	1/C15H15N/c1-2-4-12-7-13(6-5-11(12)3-1)15-8-14(15)9-16-10-15/h1-7,14,16H,8-10H2/p+1/fC15H16N/h16H/q+1
InChI_3D	1S/C15H15N/c1-2-4-12-7-13(6-5-11(12)3-1)15-8-14(15)9-16-10-15/h1-7,14,16H,8-10H2/p+1/t14-,15+/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,11,12,13,8,9,10,14,15,16/F:m/rA:32cCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;;;;s11s12;s10s11s13s14;s12s13;s1;s2;s3;s4;s5;s6;s7;s11;s11;s12;s12;s13;s13;s14;s16;s16;/rC:2.8887,-5.6588,0;1.8886,-5.5533,0;3.4748,-4.8479,0;1.4746,-4.637,0;3.6579,-3.1217,0;3.2509,-2.2029,0;1.6574,-2.9133,0;3.0709,-3.9313,0;2.0706,-3.8271,0;2.2506,-2.0987,0;2.405,-.0001,0;.5879,.809,0;.5879,-.809,0;1.5389,.5,0;1.5389,-.5,0;;3.0926,-6.1153,0;1.5957,-5.9586,0;3.972,-4.9005,0;.9773,-4.5845,0;4.1551,-3.1741,0;3.545,-1.7985,0;1.16,-2.8622,0;2.7264,.3829,0;2.7264,-.3832,0;.1549,1.059,0;.7913,1.2658,0;.7913,-1.2658,0;.1549,-1.059,0;1.7423,.9568,0;-.3716,-.3346,0;-.3716,.3346,0;
Duplicates	DB14841_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14841_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14841_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14841_p7.sdf