CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105347_s0_p7_t0 (5542)

Formula C₁₄H₁₇N₂

MW 213.3

InChIKey CODPKTZQUHIFSN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.01

logP 1.7674

PSA 24.72

MR 75.169

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 298.0606

PM7_Total_Energy_ev -2283.30828

PM7_Electronic_Energy_ev -15526.88226

PM7_Dipole_Debye 5.76774

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.614

PM7_LUMO_Energy_ev -8.518

PM7_COSMO_Area_square_ang 241.78

PM7_COSMO_Volue_cubic_ang 267.99

PM7_Electron_Affinity_ev 8.518

PM7_Ionization_Energy_ev 12.614

PM7_Energy_Gap_ev 4.096

PM7_Global_Hardness_ev 2.048

PM7_Global_Softness_ev 0.48828125

PM7_Chemical_Potential_ev -10.566

PM7_Electronigativity_ev 10.566

PM7_Back_Donation_Energy_ev -0.512

PM7_Electrophilicity_ev 27.2559462890625

OPENEYE_Name 4-[(1~{R})-5-methyltetralin-1-yl]imidazol-4-ylium

SMILES c1cc2c(c(c1)C)CCCC2[C+]3C=NC=N3

Canonical_SMILES Cc1cccc2c1CCC[C@H]2[C@@H]1C=NC=N1

InChI 1/C14H15N2/c1-10-4-2-6-12-11(10)5-3-7-13(12)14-8-15-9-16-14/h2,4,6,8-9,13H,3,5,7H2,1H3/q+1

InChI_3D 1S/C14H16N2/c1-10-4-2-6-12-11(10)5-3-7-13(12)14-8-15-9-16-14/h2,4,6,8-9,13-14H,3,5,7H2,1H3/t13-,14+/m1/s1

AuxInfo 1/0/N:14,1,11,3,10,2,12,7,8,6,5,4,13,9,16,15/CRV:14+1/rA:31cCCCCCCCCC+CCCCCNNHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;;s7;s5;s10;s11;s4s9s12;s6;d8s9;d7s8;s1;s2;s3;s7;s8;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;/rC:-3.7303,.3071,0;-2.7253,.3383,0;-4.2649,1.159,0;-2.26,1.2297,0;-2.7935,2.0823,0;-3.7943,2.0419,0;;1.3131,.9519,0;-.3065,.9519,0;-2.3246,2.9656,0;-1.3204,3.0041,0;-.787,2.1515,0;-1.2577,1.2606,0;-4.3262,2.8888,0;.5007,1.5426,0;1.0014,0,0;-3.9655,-.1342,0;-2.4595,-.0852,0;-4.7646,1.1413,0;-.2944,-.4041,0;1.7888,1.1058,0;-2.2562,3.4609,0;-2.8003,3.1193,0;-.8571,3.1921,0;-1.4256,3.4929,0;-.3924,1.8445,0;-.4158,2.4866,0;-1.3282,.7655,0;-3.9027,3.1547,0;-4.7496,2.6229,0;-4.5921,3.3122,0;

Duplicates CHEMBL105347_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105347_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105347_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105347_s0_p7_t0.sdf

Formula	C₁₄H₁₇N₂
MW	213.3
InChIKey	CODPKTZQUHIFSN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.01
logP	1.7674
PSA	24.72
MR	75.169
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	298.0606
PM7_Total_Energy_ev	-2283.30828
PM7_Electronic_Energy_ev	-15526.88226
PM7_Dipole_Debye	5.76774
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.614
PM7_LUMO_Energy_ev	-8.518
PM7_COSMO_Area_square_ang	241.78
PM7_COSMO_Volue_cubic_ang	267.99
PM7_Electron_Affinity_ev	8.518
PM7_Ionization_Energy_ev	12.614
PM7_Energy_Gap_ev	4.096
PM7_Global_Hardness_ev	2.048
PM7_Global_Softness_ev	0.48828125
PM7_Chemical_Potential_ev	-10.566
PM7_Electronigativity_ev	10.566
PM7_Back_Donation_Energy_ev	-0.512
PM7_Electrophilicity_ev	27.2559462890625
OPENEYE_Name	4-[(1~{R})-5-methyltetralin-1-yl]imidazol-4-ylium
SMILES	c1cc2c(c(c1)C)CCCC2[C+]3C=NC=N3
Canonical_SMILES	Cc1cccc2c1CCC[C@H]2[C@@H]1C=NC=N1
InChI	1/C14H15N2/c1-10-4-2-6-12-11(10)5-3-7-13(12)14-8-15-9-16-14/h2,4,6,8-9,13H,3,5,7H2,1H3/q+1
InChI_3D	1S/C14H16N2/c1-10-4-2-6-12-11(10)5-3-7-13(12)14-8-15-9-16-14/h2,4,6,8-9,13-14H,3,5,7H2,1H3/t13-,14+/m1/s1
AuxInfo	1/0/N:14,1,11,3,10,2,12,7,8,6,5,4,13,9,16,15/CRV:14+1/rA:31cCCCCCCCCC+CCCCCNNHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;;s7;s5;s10;s11;s4s9s12;s6;d8s9;d7s8;s1;s2;s3;s7;s8;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;/rC:-3.7303,.3071,0;-2.7253,.3383,0;-4.2649,1.159,0;-2.26,1.2297,0;-2.7935,2.0823,0;-3.7943,2.0419,0;;1.3131,.9519,0;-.3065,.9519,0;-2.3246,2.9656,0;-1.3204,3.0041,0;-.787,2.1515,0;-1.2577,1.2606,0;-4.3262,2.8888,0;.5007,1.5426,0;1.0014,0,0;-3.9655,-.1342,0;-2.4595,-.0852,0;-4.7646,1.1413,0;-.2944,-.4041,0;1.7888,1.1058,0;-2.2562,3.4609,0;-2.8003,3.1193,0;-.8571,3.1921,0;-1.4256,3.4929,0;-.3924,1.8445,0;-.4158,2.4866,0;-1.3282,.7655,0;-3.9027,3.1547,0;-4.7496,2.6229,0;-4.5921,3.3122,0;
Duplicates	CHEMBL105347_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105347_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105347_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105347_s0_p7_t0.sdf