CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100540_p7 (557)

Formula C₁₆H₂₁N₂

MW 241.36

InChIKey UXBCZTIDAKUBGP-XPVZFDILNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 3

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 3.28

logP 3.8191

PSA 20.23

MR 82.8914

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 183.98775

PM7_Total_Energy_ev -2614.39827

PM7_Electronic_Energy_ev -19064.33865

PM7_Dipole_Debye 9.87938

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.114

PM7_LUMO_Energy_ev -3.594

PM7_COSMO_Area_square_ang 291.39

PM7_COSMO_Volue_cubic_ang 319.14

PM7_Electron_Affinity_ev 3.594

PM7_Ionization_Energy_ev 11.114

PM7_Energy_Gap_ev 7.52

PM7_Global_Hardness_ev 3.76

PM7_Global_Softness_ev 0.26595744680851063

PM7_Chemical_Potential_ev -7.354

PM7_Electronigativity_ev 7.354

PM7_Back_Donation_Energy_ev -0.94

PM7_Electrophilicity_ev 7.191664361702128

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

SMILES c1ccc2c(c1)c(c[nH]2)C3=CCC[NH+](C3)CCC

Canonical_SMILES CCC[N@@H+]1CCC=C(C1)c1c[nH]c2c1cccc2

InChI 1/C16H20N2/c1-2-9-18-10-5-6-13(12-18)15-11-17-16-8-4-3-7-14(15)16/h3-4,6-8,11,17H,2,5,9-10,12H2,1H3/p+1/fC16H21N2/h18H/q+1

InChI_3D 1S/C16H20N2/c1-2-9-18-10-5-6-13(12-18)15-11-17-16-8-4-3-7-14(15)16/h3-4,6-8,11,17H,2,5,9-10,12H2,1H3/p+1

AuxInfo 1/1/N:14,15,1,2,11,9,3,4,16,13,5,12,10,6,7,8,17,18/F:m/rA:39cCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;s7d9;s9;s10;s11;;s14;s15;s5s8;s12s13s16;s1;s2;s3;s4;s5;s9;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.9806,-1.473,0;3.0028,-1.2636,0;4.2938,-2.4227,0;2.3312,-2.0115,0;3.6222,-3.1707,0;-1.0763,-3.4887,0;-.0859,-3.35,0;.9044,-3.2114,0;2.6938,1.3169,0;2.6375,-2.9689,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;4.3147,-1.1009,0;4.6025,-2.816,0;4.7344,-2.1865,0;2.0236,-1.6173,0;1.8891,-2.2451,0;3.4374,-3.6352,0;4.0471,-3.4342,0;-1.1456,-2.9935,0;-1.007,-3.9838,0;-1.5715,-3.558,0;-.0166,-3.8452,0;-.1552,-2.8549,0;.9737,-3.7066,0;.8351,-2.7163,0;2.8483,1.7924,0;2.6217,-3.4686,0;

Duplicates CHEMBL100540_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100540_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100540_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100540_p7.sdf

Formula	C₁₆H₂₁N₂
MW	241.36
InChIKey	UXBCZTIDAKUBGP-XPVZFDILNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	3
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	3.28
logP	3.8191
PSA	20.23
MR	82.8914
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	183.98775
PM7_Total_Energy_ev	-2614.39827
PM7_Electronic_Energy_ev	-19064.33865
PM7_Dipole_Debye	9.87938
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.114
PM7_LUMO_Energy_ev	-3.594
PM7_COSMO_Area_square_ang	291.39
PM7_COSMO_Volue_cubic_ang	319.14
PM7_Electron_Affinity_ev	3.594
PM7_Ionization_Energy_ev	11.114
PM7_Energy_Gap_ev	7.52
PM7_Global_Hardness_ev	3.76
PM7_Global_Softness_ev	0.26595744680851063
PM7_Chemical_Potential_ev	-7.354
PM7_Electronigativity_ev	7.354
PM7_Back_Donation_Energy_ev	-0.94
PM7_Electrophilicity_ev	7.191664361702128
OPENEYE_Name	3-[(1~{R})-1-propyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl]-1~{H}-indole
SMILES	c1ccc2c(c1)c(c[nH]2)C3=CCC[NH+](C3)CCC
Canonical_SMILES	CCC[N@@H+]1CCC=C(C1)c1c[nH]c2c1cccc2
InChI	1/C16H20N2/c1-2-9-18-10-5-6-13(12-18)15-11-17-16-8-4-3-7-14(15)16/h3-4,6-8,11,17H,2,5,9-10,12H2,1H3/p+1/fC16H21N2/h18H/q+1
InChI_3D	1S/C16H20N2/c1-2-9-18-10-5-6-13(12-18)15-11-17-16-8-4-3-7-14(15)16/h3-4,6-8,11,17H,2,5,9-10,12H2,1H3/p+1
AuxInfo	1/1/N:14,15,1,2,11,9,3,4,16,13,5,12,10,6,7,8,17,18/F:m/rA:39cCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;s7d9;s9;s10;s11;;s14;s15;s5s8;s12s13s16;s1;s2;s3;s4;s5;s9;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.9806,-1.473,0;3.0028,-1.2636,0;4.2938,-2.4227,0;2.3312,-2.0115,0;3.6222,-3.1707,0;-1.0763,-3.4887,0;-.0859,-3.35,0;.9044,-3.2114,0;2.6938,1.3169,0;2.6375,-2.9689,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;4.3147,-1.1009,0;4.6025,-2.816,0;4.7344,-2.1865,0;2.0236,-1.6173,0;1.8891,-2.2451,0;3.4374,-3.6352,0;4.0471,-3.4342,0;-1.1456,-2.9935,0;-1.007,-3.9838,0;-1.5715,-3.558,0;-.0166,-3.8452,0;-.1552,-2.8549,0;.9737,-3.7066,0;.8351,-2.7163,0;2.8483,1.7924,0;2.6217,-3.4686,0;
Duplicates	CHEMBL100540_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100540_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100540_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100540_p7.sdf