CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101258_p7 (1338)

Formula C₁₅H₁₈ClN₂

MW 261.77

InChIKey RMEYLNUCIQICJX-WUTYZTETNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.4

logP 4.0824

PSA 20.23

MR 83.0944

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 181.26041

PM7_Total_Energy_ev -2717.91795

PM7_Electronic_Energy_ev -19214.3575

PM7_Dipole_Debye 15.26085

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.335

PM7_LUMO_Energy_ev -3.707

PM7_COSMO_Area_square_ang 289.81

PM7_COSMO_Volue_cubic_ang 318.95

PM7_Electron_Affinity_ev 3.707

PM7_Ionization_Energy_ev 11.335

PM7_Energy_Gap_ev 7.628

PM7_Global_Hardness_ev 3.814

PM7_Global_Softness_ev 0.26219192448872575

PM7_Chemical_Potential_ev -7.521

PM7_Electronigativity_ev 7.521

PM7_Back_Donation_Energy_ev -0.9535

PM7_Electrophilicity_ev 7.415500917671736

OPENEYE_Name 5-chloro-3-[(1~{R})-1-ethyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl]-1~{H}-indole

SMILES c1cc(cc2c1[nH]cc2C3=CCC[NH+](C3)CC)Cl

Canonical_SMILES CC[N@H+]1CC(=CCC1)c1c[nH]c2c1cc(Cl)cc2

InChI 1/C15H17ClN2/c1-2-18-7-3-4-11(10-18)14-9-17-15-6-5-12(16)8-13(14)15/h4-6,8-9,17H,2-3,7,10H2,1H3/p+1/fC15H18ClN2/h18H/q+1

InChI_3D 1S/C15H17ClN2/c1-2-18-7-3-4-11(10-18)14-9-17-15-6-5-12(16)8-13(14)15/h4-6,8-9,17H,2-3,7,10H2,1H3/p+1

AuxInfo 1/1/N:14,15,11,9,2,1,13,3,4,12,10,8,5,6,7,18,16,17/F:m/rA:36cCCCCCCCCCCCCCCCNN+ClHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;s6d9;s9;s10;s11;;s14;s4s7;s12s13s15;s8;s1;s2;s3;s4;s9;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s17;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;4.2124,-2.1863,0;3.2345,-1.9769,0;4.5255,-3.136,0;2.5629,-2.7248,0;3.8539,-3.884,0;.1458,-4.0634,0;1.1361,-3.9247,0;2.6938,1.3169,0;2.8692,-3.6822,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;4.5464,-1.8142,0;4.8342,-3.5293,0;4.9662,-2.8998,0;2.2553,-2.3306,0;2.1209,-2.9584,0;3.6691,-4.3485,0;4.2788,-4.1475,0;.0765,-3.5682,0;.2151,-4.5585,0;-.3494,-4.1327,0;1.2054,-4.4199,0;1.0668,-3.4296,0;2.8483,1.7924,0;2.8535,-4.1819,0;

Duplicates CHEMBL101258_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101258_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101258_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101258_p7.sdf

Formula	C₁₅H₁₈ClN₂
MW	261.77
InChIKey	RMEYLNUCIQICJX-WUTYZTETNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.4
logP	4.0824
PSA	20.23
MR	83.0944
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	181.26041
PM7_Total_Energy_ev	-2717.91795
PM7_Electronic_Energy_ev	-19214.3575
PM7_Dipole_Debye	15.26085
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.335
PM7_LUMO_Energy_ev	-3.707
PM7_COSMO_Area_square_ang	289.81
PM7_COSMO_Volue_cubic_ang	318.95
PM7_Electron_Affinity_ev	3.707
PM7_Ionization_Energy_ev	11.335
PM7_Energy_Gap_ev	7.628
PM7_Global_Hardness_ev	3.814
PM7_Global_Softness_ev	0.26219192448872575
PM7_Chemical_Potential_ev	-7.521
PM7_Electronigativity_ev	7.521
PM7_Back_Donation_Energy_ev	-0.9535
PM7_Electrophilicity_ev	7.415500917671736
OPENEYE_Name	5-chloro-3-[(1~{R})-1-ethyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl]-1~{H}-indole
SMILES	c1cc(cc2c1[nH]cc2C3=CCC[NH+](C3)CC)Cl
Canonical_SMILES	CC[N@H+]1CC(=CCC1)c1c[nH]c2c1cc(Cl)cc2
InChI	1/C15H17ClN2/c1-2-18-7-3-4-11(10-18)14-9-17-15-6-5-12(16)8-13(14)15/h4-6,8-9,17H,2-3,7,10H2,1H3/p+1/fC15H18ClN2/h18H/q+1
InChI_3D	1S/C15H17ClN2/c1-2-18-7-3-4-11(10-18)14-9-17-15-6-5-12(16)8-13(14)15/h4-6,8-9,17H,2-3,7,10H2,1H3/p+1
AuxInfo	1/1/N:14,15,11,9,2,1,13,3,4,12,10,8,5,6,7,18,16,17/F:m/rA:36cCCCCCCCCCCCCCCCNN+ClHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;s6d9;s9;s10;s11;;s14;s4s7;s12s13s15;s8;s1;s2;s3;s4;s9;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s17;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;4.2124,-2.1863,0;3.2345,-1.9769,0;4.5255,-3.136,0;2.5629,-2.7248,0;3.8539,-3.884,0;.1458,-4.0634,0;1.1361,-3.9247,0;2.6938,1.3169,0;2.8692,-3.6822,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;4.5464,-1.8142,0;4.8342,-3.5293,0;4.9662,-2.8998,0;2.2553,-2.3306,0;2.1209,-2.9584,0;3.6691,-4.3485,0;4.2788,-4.1475,0;.0765,-3.5682,0;.2151,-4.5585,0;-.3494,-4.1327,0;1.2054,-4.4199,0;1.0668,-3.4296,0;2.8483,1.7924,0;2.8535,-4.1819,0;
Duplicates	CHEMBL101258_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101258_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101258_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101258_p7.sdf