CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101571_p0 (1664)

Formula C₁₆H₁₇N₃

MW 251.33

InChIKey ITFNDOCJSLVQKW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.55

logP 3.08648

PSA 42.82

MR 81.8367

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 86.09512

PM7_Total_Energy_ev -2751.90698

PM7_Electronic_Energy_ev -19444.09539

PM7_Dipole_Debye 7.92186

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.655

PM7_LUMO_Energy_ev -0.693

PM7_COSMO_Area_square_ang 294.41

PM7_COSMO_Volue_cubic_ang 319.61

PM7_Electron_Affinity_ev 0.693

PM7_Ionization_Energy_ev 8.655

PM7_Energy_Gap_ev 7.962

PM7_Global_Hardness_ev 3.981

PM7_Global_Softness_ev 0.25119316754584275

PM7_Chemical_Potential_ev -4.674

PM7_Electronigativity_ev 4.674

PM7_Back_Donation_Energy_ev -0.99525

PM7_Electrophilicity_ev 2.743817633760362

OPENEYE_Name 3-[(1~{R})-1-ethyl-3,6-dihydro-2~{H}-pyridin-5-yl]-1~{H}-indole-5-carbonitrile

SMILES C(#N)c1ccc2c(c1)c(c[nH]2)C3=CCCN(C3)CC

Canonical_SMILES CCN1CC(=CCC1)c1c[nH]c2c1cc(cc2)C#N

InChI 1/C16H17N3/c1-2-19-7-3-4-13(11-19)15-10-18-16-6-5-12(9-17)8-14(15)16/h4-6,8,10,18H,2-3,7,11H2,1H3

InChI_3D 1S/C16H17N3/c1-2-19-7-3-4-13(11-19)15-10-18-16-6-5-12(9-17)8-14(15)16/h4-6,8,10,18H,2-3,7,11H2,1H3

AuxInfo 1/0/N:15,16,12,10,2,3,14,4,1,5,13,6,11,7,8,9,17,18,19/rA:36cCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHH/rB:;d2;;;s1s2d4;s4;d5s7;s3d7;;s8d10;s10;s11;s12;;s15;t1;s5s9;s13s14s16;s2;s3;s4;s5;s10;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s18;/rC:-.8653,-.5013,0;0,1.0058,0;.868,1.5138,0;.868,-.4978,0;3.2858,.5023,0;;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;2.3347,-2.0077,0;3.0028,-1.2636,0;2.6395,-2.9601,0;3.9857,-1.474,0;3.6224,-3.1706,0;6.2562,-2.8474,0;5.2783,-2.638,0;-1.7306,-1.0025,0;2.6938,1.3169,0;4.3005,-2.4286,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;3.7858,.5023,0;1.8457,-1.903,0;2.6208,-3.4598,0;2.1441,-3.028,0;4.0029,-.9743,0;4.4807,-1.4032,0;4.045,-3.4378,0;3.4335,-3.6335,0;6.3609,-2.3585,0;6.1515,-3.3363,0;6.7451,-2.9521,0;5.1736,-3.1269,0;5.383,-2.1491,0;2.8483,1.7924,0;

Duplicates CHEMBL101571_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101571_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101571_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101571_p0.sdf

Formula	C₁₆H₁₇N₃
MW	251.33
InChIKey	ITFNDOCJSLVQKW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.55
logP	3.08648
PSA	42.82
MR	81.8367
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	86.09512
PM7_Total_Energy_ev	-2751.90698
PM7_Electronic_Energy_ev	-19444.09539
PM7_Dipole_Debye	7.92186
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.655
PM7_LUMO_Energy_ev	-0.693
PM7_COSMO_Area_square_ang	294.41
PM7_COSMO_Volue_cubic_ang	319.61
PM7_Electron_Affinity_ev	0.693
PM7_Ionization_Energy_ev	8.655
PM7_Energy_Gap_ev	7.962
PM7_Global_Hardness_ev	3.981
PM7_Global_Softness_ev	0.25119316754584275
PM7_Chemical_Potential_ev	-4.674
PM7_Electronigativity_ev	4.674
PM7_Back_Donation_Energy_ev	-0.99525
PM7_Electrophilicity_ev	2.743817633760362
OPENEYE_Name	3-[(1~{R})-1-ethyl-3,6-dihydro-2~{H}-pyridin-5-yl]-1~{H}-indole-5-carbonitrile
SMILES	C(#N)c1ccc2c(c1)c(c[nH]2)C3=CCCN(C3)CC
Canonical_SMILES	CCN1CC(=CCC1)c1c[nH]c2c1cc(cc2)C#N
InChI	1/C16H17N3/c1-2-19-7-3-4-13(11-19)15-10-18-16-6-5-12(9-17)8-14(15)16/h4-6,8,10,18H,2-3,7,11H2,1H3
InChI_3D	1S/C16H17N3/c1-2-19-7-3-4-13(11-19)15-10-18-16-6-5-12(9-17)8-14(15)16/h4-6,8,10,18H,2-3,7,11H2,1H3
AuxInfo	1/0/N:15,16,12,10,2,3,14,4,1,5,13,6,11,7,8,9,17,18,19/rA:36cCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHH/rB:;d2;;;s1s2d4;s4;d5s7;s3d7;;s8d10;s10;s11;s12;;s15;t1;s5s9;s13s14s16;s2;s3;s4;s5;s10;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s18;/rC:-.8653,-.5013,0;0,1.0058,0;.868,1.5138,0;.868,-.4978,0;3.2858,.5023,0;;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;2.3347,-2.0077,0;3.0028,-1.2636,0;2.6395,-2.9601,0;3.9857,-1.474,0;3.6224,-3.1706,0;6.2562,-2.8474,0;5.2783,-2.638,0;-1.7306,-1.0025,0;2.6938,1.3169,0;4.3005,-2.4286,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;3.7858,.5023,0;1.8457,-1.903,0;2.6208,-3.4598,0;2.1441,-3.028,0;4.0029,-.9743,0;4.4807,-1.4032,0;4.045,-3.4378,0;3.4335,-3.6335,0;6.3609,-2.3585,0;6.1515,-3.3363,0;6.7451,-2.9521,0;5.1736,-3.1269,0;5.383,-2.1491,0;2.8483,1.7924,0;
Duplicates	CHEMBL101571_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101571_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101571_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101571_p0.sdf