CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103448_s0_p7_t0 (3550)

Formula C₁₄H₁₇N₂O

MW 229.3

InChIKey MSWQRAXMKRVRNQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.57

logP 1.4676

PSA 33.95

MR 76.695

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 267.76512

PM7_Total_Energy_ev -2578.12941

PM7_Electronic_Energy_ev -17331.01861

PM7_Dipole_Debye 5.38405

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.998

PM7_LUMO_Energy_ev -8.487

PM7_COSMO_Area_square_ang 255.35

PM7_COSMO_Volue_cubic_ang 280.13

PM7_Electron_Affinity_ev 8.487

PM7_Ionization_Energy_ev 11.998

PM7_Energy_Gap_ev 3.511

PM7_Global_Hardness_ev 1.7555

PM7_Global_Softness_ev 0.5696382796923953

PM7_Chemical_Potential_ev -10.2425

PM7_Electronigativity_ev 10.2425

PM7_Back_Donation_Energy_ev -0.438875

PM7_Electrophilicity_ev 29.880035958416407

OPENEYE_Name 4-[(1~{S})-7-methoxytetralin-1-yl]imidazol-4-ylium

SMILES c1cc(cc2c1CCCC2[C+]3C=NC=N3)OC

Canonical_SMILES COc1ccc2c(c1)[C@H](CCC2)[C@H]1C=NC=N1

InChI 1/C14H15N2O/c1-17-11-6-5-10-3-2-4-12(13(10)7-11)14-8-15-9-16-14/h5-9,12H,2-4H2,1H3/q+1

InChI_3D 1S/C14H16N2O/c1-17-11-6-5-10-3-2-4-12(13(10)7-11)14-8-15-9-16-14/h5-9,12,14H,2-4H2,1H3/t12-,14+/m0/s1

AuxInfo 1/0/N:14,11,10,12,1,2,3,7,8,4,6,13,5,9,16,15,17/CRV:14+1/rA:32cCCCCCCCCC+CCCCCNNOHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;s7;s4;s10;s11;s5s9s12;;d8s9;d7s8;s6s14;s1;s2;s3;s7;s8;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;/rC:-4.5077,2.2734,0;-4.9783,1.3904,0;-3.4386,.5698,0;-3.5069,2.3138,0;-2.9734,1.4612,0;-4.4437,.5386,0;;1.3131,.9519,0;-.3065,.9519,0;-3.0379,3.1971,0;-2.0338,3.2356,0;-1.5004,2.383,0;-1.9711,1.492,0;-5.9134,-.3778,0;.5007,1.5426,0;1.0014,0,0;-4.914,-.3439,0;-4.7736,2.6968,0;-5.4779,1.3727,0;-3.1729,.1463,0;-.2944,-.4041,0;1.7888,1.1058,0;-2.9696,3.6924,0;-3.5137,3.3508,0;-1.5705,3.4236,0;-2.139,3.7244,0;-1.1057,2.076,0;-1.1292,2.7181,0;-2.0416,.997,0;-5.9304,.1219,0;-5.8965,-.8775,0;-6.4132,-.3948,0;

Duplicates CHEMBL103448_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103448_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103448_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103448_s0_p7_t0.sdf

Formula	C₁₄H₁₇N₂O
MW	229.3
InChIKey	MSWQRAXMKRVRNQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.57
logP	1.4676
PSA	33.95
MR	76.695
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	267.76512
PM7_Total_Energy_ev	-2578.12941
PM7_Electronic_Energy_ev	-17331.01861
PM7_Dipole_Debye	5.38405
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.998
PM7_LUMO_Energy_ev	-8.487
PM7_COSMO_Area_square_ang	255.35
PM7_COSMO_Volue_cubic_ang	280.13
PM7_Electron_Affinity_ev	8.487
PM7_Ionization_Energy_ev	11.998
PM7_Energy_Gap_ev	3.511
PM7_Global_Hardness_ev	1.7555
PM7_Global_Softness_ev	0.5696382796923953
PM7_Chemical_Potential_ev	-10.2425
PM7_Electronigativity_ev	10.2425
PM7_Back_Donation_Energy_ev	-0.438875
PM7_Electrophilicity_ev	29.880035958416407
OPENEYE_Name	4-[(1~{S})-7-methoxytetralin-1-yl]imidazol-4-ylium
SMILES	c1cc(cc2c1CCCC2[C+]3C=NC=N3)OC
Canonical_SMILES	COc1ccc2c(c1)[C@H](CCC2)[C@H]1C=NC=N1
InChI	1/C14H15N2O/c1-17-11-6-5-10-3-2-4-12(13(10)7-11)14-8-15-9-16-14/h5-9,12H,2-4H2,1H3/q+1
InChI_3D	1S/C14H16N2O/c1-17-11-6-5-10-3-2-4-12(13(10)7-11)14-8-15-9-16-14/h5-9,12,14H,2-4H2,1H3/t12-,14+/m0/s1
AuxInfo	1/0/N:14,11,10,12,1,2,3,7,8,4,6,13,5,9,16,15,17/CRV:14+1/rA:32cCCCCCCCCC+CCCCCNNOHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;s7;s4;s10;s11;s5s9s12;;d8s9;d7s8;s6s14;s1;s2;s3;s7;s8;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;/rC:-4.5077,2.2734,0;-4.9783,1.3904,0;-3.4386,.5698,0;-3.5069,2.3138,0;-2.9734,1.4612,0;-4.4437,.5386,0;;1.3131,.9519,0;-.3065,.9519,0;-3.0379,3.1971,0;-2.0338,3.2356,0;-1.5004,2.383,0;-1.9711,1.492,0;-5.9134,-.3778,0;.5007,1.5426,0;1.0014,0,0;-4.914,-.3439,0;-4.7736,2.6968,0;-5.4779,1.3727,0;-3.1729,.1463,0;-.2944,-.4041,0;1.7888,1.1058,0;-2.9696,3.6924,0;-3.5137,3.3508,0;-1.5705,3.4236,0;-2.139,3.7244,0;-1.1057,2.076,0;-1.1292,2.7181,0;-2.0416,.997,0;-5.9304,.1219,0;-5.8965,-.8775,0;-6.4132,-.3948,0;
Duplicates	CHEMBL103448_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103448_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103448_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103448_s0_p7_t0.sdf