CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34725_p0 (11200)

Formula C₁₆H₁₅N

MW 221.3

InChIKey LBOJYSIDWZQNJS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 17

Number_Rings 4

Number_Bonds 35

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.38

logP 3.4793

PSA 12.03

MR 73.0057

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.41313

PM7_Total_Energy_ev -2353.1907

PM7_Electronic_Energy_ev -16858.87346

PM7_Dipole_Debye 1.9308

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.17

PM7_LUMO_Energy_ev 0.036

PM7_COSMO_Area_square_ang 244.91

PM7_COSMO_Volue_cubic_ang 277.16

PM7_Electron_Affinity_ev -0.036

PM7_Ionization_Energy_ev 9.17

PM7_Energy_Gap_ev 9.206

PM7_Global_Hardness_ev 4.603

PM7_Global_Softness_ev 0.21724961981316532

PM7_Chemical_Potential_ev -4.567

PM7_Electronigativity_ev 4.567

PM7_Back_Donation_Energy_ev -1.15075

PM7_Electrophilicity_ev 2.265640777753639

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

SMILES c1ccc2c(c1)CC3c4ccccc4C2(N3)C

Canonical_SMILES C[C@]12N[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

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/t15-,16+/m1/s1

AuxInfo 1/0/N:16,1,2,3,4,5,6,7,8,13,9,10,11,12,14,15,17/rA:32cCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHH/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;/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;-1.9195,.7988,0;

Duplicates ChEBI34725_p0;ChEBI94547_p0;ChEBI176788_m2_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34725_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34725_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34725_p0.sdf

Formula	C₁₆H₁₅N
MW	221.3
InChIKey	LBOJYSIDWZQNJS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	17
Number_Rings	4
Number_Bonds	35
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.38
logP	3.4793
PSA	12.03
MR	73.0057
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.41313
PM7_Total_Energy_ev	-2353.1907
PM7_Electronic_Energy_ev	-16858.87346
PM7_Dipole_Debye	1.9308
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.17
PM7_LUMO_Energy_ev	0.036
PM7_COSMO_Area_square_ang	244.91
PM7_COSMO_Volue_cubic_ang	277.16
PM7_Electron_Affinity_ev	-0.036
PM7_Ionization_Energy_ev	9.17
PM7_Energy_Gap_ev	9.206
PM7_Global_Hardness_ev	4.603
PM7_Global_Softness_ev	0.21724961981316532
PM7_Chemical_Potential_ev	-4.567
PM7_Electronigativity_ev	4.567
PM7_Back_Donation_Energy_ev	-1.15075
PM7_Electrophilicity_ev	2.265640777753639
OPENEYE_Name	(1~{S},9~{R})-1-methyl-16-azatetracyclo[7.6.1.0^{2,7}.0^{10,15}]hexadeca-2,4,6,10,12,14-hexaene
SMILES	c1ccc2c(c1)CC3c4ccccc4C2(N3)C
Canonical_SMILES	C[C@]12N[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
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/t15-,16+/m1/s1
AuxInfo	1/0/N:16,1,2,3,4,5,6,7,8,13,9,10,11,12,14,15,17/rA:32cCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHH/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;/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;-1.9195,.7988,0;
Duplicates	ChEBI34725_p0;ChEBI94547_p0;ChEBI176788_m2_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34725_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34725_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34725_p0.sdf