CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34725_p7 (11201)

Formula C₁₆H₁₆N

MW 222.31

InChIKey LBOJYSIDWZQNJS-OGJYDFMYNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 17

Number_Rings 4

Number_Bonds 36

Rotat_Bonds 0

Unbranched_Chain 1

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 3.38

logP 3.6935

PSA 16.61

MR 73.9684

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 194.54437

PM7_Total_Energy_ev -2360.69125

PM7_Electronic_Energy_ev -17213.19196

PM7_Dipole_Debye 5.4953

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.904

PM7_LUMO_Energy_ev -3.741

PM7_COSMO_Area_square_ang 246.71

PM7_COSMO_Volue_cubic_ang 281.24

PM7_Electron_Affinity_ev 3.741

PM7_Ionization_Energy_ev 12.904

PM7_Energy_Gap_ev 9.163

PM7_Global_Hardness_ev 4.5815

PM7_Global_Softness_ev 0.21826912583215105

PM7_Chemical_Potential_ev -8.3225

PM7_Electronigativity_ev 8.3225

PM7_Back_Donation_Energy_ev -1.145375

PM7_Electrophilicity_ev 7.559097047910073

OPENEYE_Name (1~{S},9~{R})-1-methyl-16-azoniatetracyclo[7.6.1.0^{2,7}.0^{10,15}]hexadeca-2,4,6,10,12,14-hexaene

SMILES c1ccc2c(c1)CC3c4ccccc4C2([NH2+]3)C

Canonical_SMILES C[C@]12[NH2+][C@@H](c3c2cccc3)Cc2c1cccc2

InChI 1/C16H15N/c1-16-13-8-4-2-6-11(13)10-15(17-16)12-7-3-5-9-14(12)16/h2-9,15,17H,10H2,1H3/p+1/fC16H16N/h17H/q+1

InChI_3D 1S/C16H15N/c1-16-13-8-4-2-6-11(13)10-15(17-16)12-7-3-5-9-14(12)16/h2-9,15,17H,10H2,1H3/p+1/t15-,16+/m1/s1

AuxInfo 1/1/N:16,1,2,3,4,5,6,7,8,13,9,10,11,12,14,15,17/F:m/rA:33cCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10s13;s11s12;s15;s14s15;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s16;s16;s16;s17;s17;/rC:;-5.7,1.4018,0;-.5047,-.8751,0;-5.7104,.3963,0;-.5047,.8773,0;-4.8233,1.8929,0;-1.5141,-.8728,0;-4.8439,-.1182,0;-1.5121,.8721,0;-3.9625,1.384,0;-2.0167,-.003,0;-3.9728,.3784,0;-2.0116,1.7485,0;-3.023,1.7485,0;-3.023,.0008,0;-3.3554,-1.7173,0;-2.4192,.8148,0;.5,-.0003,0;-6.1301,1.6568,0;-.2551,-1.3083,0;-6.1462,.1512,0;-.2555,1.3108,0;-4.8175,2.3929,0;-1.7645,-1.3056,0;-4.8483,-.6182,0;-2.0975,2.2411,0;-1.5411,1.9178,0;-3.115,2.24,0;-2.8645,-1.8123,0;-3.8463,-1.6224,0;-3.4503,-2.2082,0;-2.0347,1.1344,0;-2.056,.4712,0;

Duplicates ChEBI34725_p7;ChEBI94547_p7;ChEBI176787;ChEBI176788_m2_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34725_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34725_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34725_p7.sdf

Formula	C₁₆H₁₆N
MW	222.31
InChIKey	LBOJYSIDWZQNJS-OGJYDFMYNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	17
Number_Rings	4
Number_Bonds	36
Rotat_Bonds	0
Unbranched_Chain	1
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	3.38
logP	3.6935
PSA	16.61
MR	73.9684
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	194.54437
PM7_Total_Energy_ev	-2360.69125
PM7_Electronic_Energy_ev	-17213.19196
PM7_Dipole_Debye	5.4953
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.904
PM7_LUMO_Energy_ev	-3.741
PM7_COSMO_Area_square_ang	246.71
PM7_COSMO_Volue_cubic_ang	281.24
PM7_Electron_Affinity_ev	3.741
PM7_Ionization_Energy_ev	12.904
PM7_Energy_Gap_ev	9.163
PM7_Global_Hardness_ev	4.5815
PM7_Global_Softness_ev	0.21826912583215105
PM7_Chemical_Potential_ev	-8.3225
PM7_Electronigativity_ev	8.3225
PM7_Back_Donation_Energy_ev	-1.145375
PM7_Electrophilicity_ev	7.559097047910073
OPENEYE_Name	(1~{S},9~{R})-1-methyl-16-azoniatetracyclo[7.6.1.0^{2,7}.0^{10,15}]hexadeca-2,4,6,10,12,14-hexaene
SMILES	c1ccc2c(c1)CC3c4ccccc4C2([NH2+]3)C
Canonical_SMILES	C[C@]12[NH2+][C@@H](c3c2cccc3)Cc2c1cccc2
InChI	1/C16H15N/c1-16-13-8-4-2-6-11(13)10-15(17-16)12-7-3-5-9-14(12)16/h2-9,15,17H,10H2,1H3/p+1/fC16H16N/h17H/q+1
InChI_3D	1S/C16H15N/c1-16-13-8-4-2-6-11(13)10-15(17-16)12-7-3-5-9-14(12)16/h2-9,15,17H,10H2,1H3/p+1/t15-,16+/m1/s1
AuxInfo	1/1/N:16,1,2,3,4,5,6,7,8,13,9,10,11,12,14,15,17/F:m/rA:33cCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10s13;s11s12;s15;s14s15;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s16;s16;s16;s17;s17;/rC:;-5.7,1.4018,0;-.5047,-.8751,0;-5.7104,.3963,0;-.5047,.8773,0;-4.8233,1.8929,0;-1.5141,-.8728,0;-4.8439,-.1182,0;-1.5121,.8721,0;-3.9625,1.384,0;-2.0167,-.003,0;-3.9728,.3784,0;-2.0116,1.7485,0;-3.023,1.7485,0;-3.023,.0008,0;-3.3554,-1.7173,0;-2.4192,.8148,0;.5,-.0003,0;-6.1301,1.6568,0;-.2551,-1.3083,0;-6.1462,.1512,0;-.2555,1.3108,0;-4.8175,2.3929,0;-1.7645,-1.3056,0;-4.8483,-.6182,0;-2.0975,2.2411,0;-1.5411,1.9178,0;-3.115,2.24,0;-2.8645,-1.8123,0;-3.8463,-1.6224,0;-3.4503,-2.2082,0;-2.0347,1.1344,0;-2.056,.4712,0;
Duplicates	ChEBI34725_p7;ChEBI94547_p7;ChEBI176787;ChEBI176788_m2_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34725_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34725_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34725_p7.sdf