CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100240_p0 (260)

Formula C₁₇H₁₉N₃

MW 265.36

InChIKey GYKLLBCVDGYMIW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 3

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 3.05

logP 3.47658

PSA 42.82

MR 86.6437

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 81.12448

PM7_Total_Energy_ev -2901.86397

PM7_Electronic_Energy_ev -21013.30732

PM7_Dipole_Debye 7.91935

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.666

PM7_LUMO_Energy_ev -0.697

PM7_COSMO_Area_square_ang 314.32

PM7_COSMO_Volue_cubic_ang 341.08

PM7_Electron_Affinity_ev 0.697

PM7_Ionization_Energy_ev 8.666

PM7_Energy_Gap_ev 7.969

PM7_Global_Hardness_ev 3.9845

PM7_Global_Softness_ev 0.25097251850922325

PM7_Chemical_Potential_ev -4.6815

PM7_Electronigativity_ev 4.6815

PM7_Back_Donation_Energy_ev -0.996125

PM7_Electrophilicity_ev 2.7502123541222234

OPENEYE_Name 3-[(1~{R})-1-propyl-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)CCC

Canonical_SMILES CCCN1CC(=CCC1)c1c[nH]c2c1cc(cc2)C#N

InChI 1/C17H19N3/c1-2-7-20-8-3-4-14(12-20)16-11-19-17-6-5-13(10-18)9-15(16)17/h4-6,9,11,19H,2-3,7-8,12H2,1H3

InChI_3D 1S/C17H19N3/c1-2-7-20-8-3-4-14(12-20)16-11-19-17-6-5-13(10-18)9-15(16)17/h4-6,9,11,19H,2-3,7-8,12H2,1H3

AuxInfo 1/0/N:15,16,12,10,2,3,17,14,4,1,5,13,6,11,7,8,9,18,19,20/rA:39cCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHH/rB:;d2;;;s1s2d4;s4;d5s7;s3d7;;s8d10;s10;s11;s12;;s15;s16;t1;s5s9;s13s14s17;s2;s3;s4;s5;s10;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s17;s17;s19;/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;7.234,-3.0567,0;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;7.3387,-2.5678,0;7.1293,-3.5457,0;7.7229,-3.1614,0;6.1515,-3.3363,0;6.3609,-2.3585,0;5.1736,-3.1269,0;5.383,-2.1491,0;2.8483,1.7924,0;

Duplicates CHEMBL100240_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100240_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100240_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100240_p0.sdf

Formula	C₁₇H₁₉N₃
MW	265.36
InChIKey	GYKLLBCVDGYMIW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	3
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	3.05
logP	3.47658
PSA	42.82
MR	86.6437
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	81.12448
PM7_Total_Energy_ev	-2901.86397
PM7_Electronic_Energy_ev	-21013.30732
PM7_Dipole_Debye	7.91935
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.666
PM7_LUMO_Energy_ev	-0.697
PM7_COSMO_Area_square_ang	314.32
PM7_COSMO_Volue_cubic_ang	341.08
PM7_Electron_Affinity_ev	0.697
PM7_Ionization_Energy_ev	8.666
PM7_Energy_Gap_ev	7.969
PM7_Global_Hardness_ev	3.9845
PM7_Global_Softness_ev	0.25097251850922325
PM7_Chemical_Potential_ev	-4.6815
PM7_Electronigativity_ev	4.6815
PM7_Back_Donation_Energy_ev	-0.996125
PM7_Electrophilicity_ev	2.7502123541222234
OPENEYE_Name	3-[(1~{R})-1-propyl-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)CCC
Canonical_SMILES	CCCN1CC(=CCC1)c1c[nH]c2c1cc(cc2)C#N
InChI	1/C17H19N3/c1-2-7-20-8-3-4-14(12-20)16-11-19-17-6-5-13(10-18)9-15(16)17/h4-6,9,11,19H,2-3,7-8,12H2,1H3
InChI_3D	1S/C17H19N3/c1-2-7-20-8-3-4-14(12-20)16-11-19-17-6-5-13(10-18)9-15(16)17/h4-6,9,11,19H,2-3,7-8,12H2,1H3
AuxInfo	1/0/N:15,16,12,10,2,3,17,14,4,1,5,13,6,11,7,8,9,18,19,20/rA:39cCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHH/rB:;d2;;;s1s2d4;s4;d5s7;s3d7;;s8d10;s10;s11;s12;;s15;s16;t1;s5s9;s13s14s17;s2;s3;s4;s5;s10;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s17;s17;s19;/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;7.234,-3.0567,0;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;7.3387,-2.5678,0;7.1293,-3.5457,0;7.7229,-3.1614,0;6.1515,-3.3363,0;6.3609,-2.3585,0;5.1736,-3.1269,0;5.383,-2.1491,0;2.8483,1.7924,0;
Duplicates	CHEMBL100240_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100240_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100240_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100240_p0.sdf