CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198172 (2541086)

Formula C₁₄H₁₃IN₂

MW 336.17

InChIKey BBYDGWHLEKHRAJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.53

logP 4.30178

PSA 39.58

MR 77.8107

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 74.00612

PM7_Total_Energy_ev -2490.29635

PM7_Electronic_Energy_ev -16507.8389

PM7_Dipole_Debye 4.21023

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.76

PM7_LUMO_Energy_ev -0.86

PM7_COSMO_Area_square_ang 279.45

PM7_COSMO_Volue_cubic_ang 309.78

PM7_Electron_Affinity_ev 0.86

PM7_Ionization_Energy_ev 8.76

PM7_Energy_Gap_ev 7.9

PM7_Global_Hardness_ev 3.95

PM7_Global_Softness_ev 0.25316455696202533

PM7_Chemical_Potential_ev -4.81

PM7_Electronigativity_ev 4.81

PM7_Back_Donation_Energy_ev -0.9875

PM7_Electrophilicity_ev 2.928620253164557

OPENEYE_Name 2-cyclopentyl-7-iodo-1~{H}-indole-3-carbonitrile

SMILES C(#N)c1c2cccc(c2[nH]c1C3CCCC3)I

Canonical_SMILES N#Cc1c([nH]c2c1cccc2I)C1CCCC1

InChI 1/C14H13IN2/c15-12-7-3-6-10-11(8-16)13(17-14(10)12)9-4-1-2-5-9/h3,6-7,9,17H,1-2,4-5H2

InChI_3D 1S/C14H13IN2/c15-12-7-3-6-10-11(8-16)13(17-14(10)12)9-4-1-2-5-9/h3,6-7,9,17H,1-2,4-5H2

AuxInfo 1/0/N:10,11,2,12,13,3,4,1,14,6,5,8,9,7,17,15,16/E:(1,2)(4,5)/rA:30nCCCCCCCCCCCCCCNNIHHHHHHHHHHHHH/rB:;d2;s2;s1;s3s5;d6;d4s7;d5;;s10;s10;s11;s9s12s13;t1;s7s9;s8;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;/rC:3.0028,-1.2636,0;;.868,-.4978,0;0,1.0058,0;2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;.868,1.5138,0;3.2858,.5023,0;5.8444,-.8986,0;6.5158,-.1553,0;4.9293,-.4919,0;6.0133,.7144,0;5.0358,.5024,0;3.3117,-2.2146,0;2.6938,1.3169,0;.868,2.5138,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2545,0;6.2487,-1.1928,0;5.5944,-1.3316,0;6.9204,.1384,0;6.85,-.5272,0;4.7747,-.9674,0;4.4404,-.3875,0;5.8575,1.1895,0;6.4698,.9185,0;4.9825,.9996,0;2.8483,1.7924,0;

Duplicates CHEMBL5198172

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198172.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198172.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198172.sdf

Formula	C₁₄H₁₃IN₂
MW	336.17
InChIKey	BBYDGWHLEKHRAJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.53
logP	4.30178
PSA	39.58
MR	77.8107
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	74.00612
PM7_Total_Energy_ev	-2490.29635
PM7_Electronic_Energy_ev	-16507.8389
PM7_Dipole_Debye	4.21023
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.76
PM7_LUMO_Energy_ev	-0.86
PM7_COSMO_Area_square_ang	279.45
PM7_COSMO_Volue_cubic_ang	309.78
PM7_Electron_Affinity_ev	0.86
PM7_Ionization_Energy_ev	8.76
PM7_Energy_Gap_ev	7.9
PM7_Global_Hardness_ev	3.95
PM7_Global_Softness_ev	0.25316455696202533
PM7_Chemical_Potential_ev	-4.81
PM7_Electronigativity_ev	4.81
PM7_Back_Donation_Energy_ev	-0.9875
PM7_Electrophilicity_ev	2.928620253164557
OPENEYE_Name	2-cyclopentyl-7-iodo-1~{H}-indole-3-carbonitrile
SMILES	C(#N)c1c2cccc(c2[nH]c1C3CCCC3)I
Canonical_SMILES	N#Cc1c([nH]c2c1cccc2I)C1CCCC1
InChI	1/C14H13IN2/c15-12-7-3-6-10-11(8-16)13(17-14(10)12)9-4-1-2-5-9/h3,6-7,9,17H,1-2,4-5H2
InChI_3D	1S/C14H13IN2/c15-12-7-3-6-10-11(8-16)13(17-14(10)12)9-4-1-2-5-9/h3,6-7,9,17H,1-2,4-5H2
AuxInfo	1/0/N:10,11,2,12,13,3,4,1,14,6,5,8,9,7,17,15,16/E:(1,2)(4,5)/rA:30nCCCCCCCCCCCCCCNNIHHHHHHHHHHHHH/rB:;d2;s2;s1;s3s5;d6;d4s7;d5;;s10;s10;s11;s9s12s13;t1;s7s9;s8;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;/rC:3.0028,-1.2636,0;;.868,-.4978,0;0,1.0058,0;2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;.868,1.5138,0;3.2858,.5023,0;5.8444,-.8986,0;6.5158,-.1553,0;4.9293,-.4919,0;6.0133,.7144,0;5.0358,.5024,0;3.3117,-2.2146,0;2.6938,1.3169,0;.868,2.5138,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2545,0;6.2487,-1.1928,0;5.5944,-1.3316,0;6.9204,.1384,0;6.85,-.5272,0;4.7747,-.9674,0;4.4404,-.3875,0;5.8575,1.1895,0;6.4698,.9185,0;4.9825,.9996,0;2.8483,1.7924,0;
Duplicates	CHEMBL5198172
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198172.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198172.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198172.sdf