CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100634_p7 (672)

Formula C₁₆H₂₀BrN₂

MW 320.25

InChIKey VJVHCLNFYRTLRW-HQXUJQRONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 19

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 4.08

logP 4.5816

PSA 20.23

MR 90.5914

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 188.6952

PM7_Total_Energy_ev -2823.29191

PM7_Electronic_Energy_ev -20672.3576

PM7_Dipole_Debye 16.91602

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.21

PM7_LUMO_Energy_ev -3.657

PM7_COSMO_Area_square_ang 315.68

PM7_COSMO_Volue_cubic_ang 348.17

PM7_Electron_Affinity_ev 3.657

PM7_Ionization_Energy_ev 11.21

PM7_Energy_Gap_ev 7.553

PM7_Global_Hardness_ev 3.7765

PM7_Global_Softness_ev 0.26479544551833706

PM7_Chemical_Potential_ev -7.4335

PM7_Electronigativity_ev 7.4335

PM7_Back_Donation_Energy_ev -0.944125

PM7_Electrophilicity_ev 7.315890672580432

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

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

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

InChI 1/C16H19BrN2/c1-2-7-19-8-3-4-12(11-19)15-10-18-16-6-5-13(17)9-14(15)16/h4-6,9-10,18H,2-3,7-8,11H2,1H3/p+1/fC16H20BrN2/h19H/q+1

InChI_3D 1S/C16H19BrN2/c1-2-7-19-8-3-4-12(11-19)15-10-18-16-6-5-13(17)9-14(15)16/h4-6,9-10,18H,2-3,7-8,11H2,1H3/p+1

AuxInfo 1/1/N:14,15,11,9,2,1,16,13,3,4,12,10,8,5,6,7,19,17,18/F:m/rA:39cCCCCCCCCCCCCCCCCNN+BrHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;s6d9;s9;s10;s11;;s14;s15;s4s7;s12s13s16;s8;s1;s2;s3;s4;s9;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;/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;;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;7.6107,-.6665,0;6.728,-1.1364,0;5.8453,-1.6063,0;2.6938,1.3169,0;4.3005,-2.4286,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.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;7.3758,-.2252,0;8.0521,-.4316,0;7.8457,-1.1079,0;6.9629,-1.5778,0;6.4931,-.6951,0;6.0802,-2.0477,0;5.6103,-1.165,0;2.8483,1.7924,0;4.607,-2.8237,0;

Duplicates CHEMBL100634_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100634_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100634_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100634_p7.sdf

Formula	C₁₆H₂₀BrN₂
MW	320.25
InChIKey	VJVHCLNFYRTLRW-HQXUJQRONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	19
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	4.08
logP	4.5816
PSA	20.23
MR	90.5914
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	188.6952
PM7_Total_Energy_ev	-2823.29191
PM7_Electronic_Energy_ev	-20672.3576
PM7_Dipole_Debye	16.91602
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.21
PM7_LUMO_Energy_ev	-3.657
PM7_COSMO_Area_square_ang	315.68
PM7_COSMO_Volue_cubic_ang	348.17
PM7_Electron_Affinity_ev	3.657
PM7_Ionization_Energy_ev	11.21
PM7_Energy_Gap_ev	7.553
PM7_Global_Hardness_ev	3.7765
PM7_Global_Softness_ev	0.26479544551833706
PM7_Chemical_Potential_ev	-7.4335
PM7_Electronigativity_ev	7.4335
PM7_Back_Donation_Energy_ev	-0.944125
PM7_Electrophilicity_ev	7.315890672580432
OPENEYE_Name	5-bromo-3-[(1~{R})-1-propyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl]-1~{H}-indole
SMILES	c1cc(cc2c1[nH]cc2C3=CCC[NH+](C3)CCC)Br
Canonical_SMILES	CCC[N@H+]1CC(=CCC1)c1c[nH]c2c1cc(Br)cc2
InChI	1/C16H19BrN2/c1-2-7-19-8-3-4-12(11-19)15-10-18-16-6-5-13(17)9-14(15)16/h4-6,9-10,18H,2-3,7-8,11H2,1H3/p+1/fC16H20BrN2/h19H/q+1
InChI_3D	1S/C16H19BrN2/c1-2-7-19-8-3-4-12(11-19)15-10-18-16-6-5-13(17)9-14(15)16/h4-6,9-10,18H,2-3,7-8,11H2,1H3/p+1
AuxInfo	1/1/N:14,15,11,9,2,1,16,13,3,4,12,10,8,5,6,7,19,17,18/F:m/rA:39cCCCCCCCCCCCCCCCCNN+BrHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;s6d9;s9;s10;s11;;s14;s15;s4s7;s12s13s16;s8;s1;s2;s3;s4;s9;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;/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;;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;7.6107,-.6665,0;6.728,-1.1364,0;5.8453,-1.6063,0;2.6938,1.3169,0;4.3005,-2.4286,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.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;7.3758,-.2252,0;8.0521,-.4316,0;7.8457,-1.1079,0;6.9629,-1.5778,0;6.4931,-.6951,0;6.0802,-2.0477,0;5.6103,-1.165,0;2.8483,1.7924,0;4.607,-2.8237,0;
Duplicates	CHEMBL100634_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100634_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100634_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100634_p7.sdf