CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198849_p7 (2541795)

Formula C₁₆H₂₂BrN₂O

MW 338.27

InChIKey YEFPVBHFKHPWBV-LZXAPCFCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.23

logP 3.5358

PSA 36.92

MR 92.7949

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 126.77983

PM7_Total_Energy_ev -3146.11617

PM7_Electronic_Energy_ev -23987.70262

PM7_Dipole_Debye 31.0274

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.36

PM7_LUMO_Energy_ev -3.856

PM7_COSMO_Area_square_ang 313.99

PM7_COSMO_Volue_cubic_ang 366.65

PM7_Electron_Affinity_ev 3.856

PM7_Ionization_Energy_ev 11.36

PM7_Energy_Gap_ev 7.504

PM7_Global_Hardness_ev 3.752

PM7_Global_Softness_ev 0.26652452025586354

PM7_Chemical_Potential_ev -7.608

PM7_Electronigativity_ev 7.608

PM7_Back_Donation_Energy_ev -0.938

PM7_Electrophilicity_ev 7.7134413646055435

OPENEYE_Name 3-aza-9-azoniaspiro[5.5]undecan-3-yl-(4-bromophenyl)methanone

SMILES c1cc(ccc1C(=O)N2CCC3(CC[NH2+]CC3)CC2)Br

Canonical_SMILES O=C(c1ccc(cc1)Br)N1CCC2(CC1)CC[NH2+]CC2

InChI 1/C16H21BrN2O/c17-14-3-1-13(2-4-14)15(20)19-11-7-16(8-12-19)5-9-18-10-6-16/h1-4,18H,5-12H2/p+1/fC16H22BrN2O/h18H/q+1

InChI_3D 1S/C16H21BrN2O/c17-14-3-1-13(2-4-14)15(20)19-11-7-16(8-12-19)5-9-18-10-6-16/h1-4,18H,5-12H2/p+1

AuxInfo 1/1/N:1,2,3,4,8,9,10,11,12,13,14,15,5,6,7,16,20,17,18,19/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCN+NOBrHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;;s8;s9;s10;s11;s8s9s10s11;s12s13;s7s14s15;d7;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;/rC:-6.9077,1.5146,0;-5.4064,2.3842,0;-7.4115,2.3845,0;-5.9102,3.2541,0;-5.9077,1.5189,0;-6.9153,3.2586,0;-5.0306,.0046,0;-1.5075,-.864,0;-1.5075,.8776,0;-2.5125,-.864,0;-2.5125,.8816,0;-.5075,-.8672,0;-.4999,.8724,0;-3.5227,-.864,0;-3.5227,.8816,0;-2.0075,.0084,0;;-4.0306,.006,0;-5.5294,-.8621,0;-7.4165,4.1239,0;-7.1565,1.0809,0;-4.9064,2.3842,0;-7.9115,2.3823,0;-5.6595,3.6867,0;-1.4222,-1.3567,0;-1.9779,-1.0335,0;-1.9772,1.0489,0;-1.4192,1.3697,0;-2.0428,-1.0354,0;-2.5995,-1.3564,0;-2.5994,1.374,0;-2.0427,1.0528,0;-.0385,-1.0406,0;-.5963,-1.3592,0;-.5845,1.3652,0;-.0294,1.0416,0;-3.4351,-1.3563,0;-3.992,-1.0365,0;-3.9923,1.0532,0;-3.4355,1.3739,0;.3843,.3198,0;.3814,-.3233,0;

Duplicates CHEMBL5198849_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198849_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198849_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198849_p7.sdf

Formula	C₁₆H₂₂BrN₂O
MW	338.27
InChIKey	YEFPVBHFKHPWBV-LZXAPCFCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.23
logP	3.5358
PSA	36.92
MR	92.7949
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	126.77983
PM7_Total_Energy_ev	-3146.11617
PM7_Electronic_Energy_ev	-23987.70262
PM7_Dipole_Debye	31.0274
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.36
PM7_LUMO_Energy_ev	-3.856
PM7_COSMO_Area_square_ang	313.99
PM7_COSMO_Volue_cubic_ang	366.65
PM7_Electron_Affinity_ev	3.856
PM7_Ionization_Energy_ev	11.36
PM7_Energy_Gap_ev	7.504
PM7_Global_Hardness_ev	3.752
PM7_Global_Softness_ev	0.26652452025586354
PM7_Chemical_Potential_ev	-7.608
PM7_Electronigativity_ev	7.608
PM7_Back_Donation_Energy_ev	-0.938
PM7_Electrophilicity_ev	7.7134413646055435
OPENEYE_Name	3-aza-9-azoniaspiro[5.5]undecan-3-yl-(4-bromophenyl)methanone
SMILES	c1cc(ccc1C(=O)N2CCC3(CC[NH2+]CC3)CC2)Br
Canonical_SMILES	O=C(c1ccc(cc1)Br)N1CCC2(CC1)CC[NH2+]CC2
InChI	1/C16H21BrN2O/c17-14-3-1-13(2-4-14)15(20)19-11-7-16(8-12-19)5-9-18-10-6-16/h1-4,18H,5-12H2/p+1/fC16H22BrN2O/h18H/q+1
InChI_3D	1S/C16H21BrN2O/c17-14-3-1-13(2-4-14)15(20)19-11-7-16(8-12-19)5-9-18-10-6-16/h1-4,18H,5-12H2/p+1
AuxInfo	1/1/N:1,2,3,4,8,9,10,11,12,13,14,15,5,6,7,16,20,17,18,19/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCN+NOBrHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;;s8;s9;s10;s11;s8s9s10s11;s12s13;s7s14s15;d7;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;/rC:-6.9077,1.5146,0;-5.4064,2.3842,0;-7.4115,2.3845,0;-5.9102,3.2541,0;-5.9077,1.5189,0;-6.9153,3.2586,0;-5.0306,.0046,0;-1.5075,-.864,0;-1.5075,.8776,0;-2.5125,-.864,0;-2.5125,.8816,0;-.5075,-.8672,0;-.4999,.8724,0;-3.5227,-.864,0;-3.5227,.8816,0;-2.0075,.0084,0;;-4.0306,.006,0;-5.5294,-.8621,0;-7.4165,4.1239,0;-7.1565,1.0809,0;-4.9064,2.3842,0;-7.9115,2.3823,0;-5.6595,3.6867,0;-1.4222,-1.3567,0;-1.9779,-1.0335,0;-1.9772,1.0489,0;-1.4192,1.3697,0;-2.0428,-1.0354,0;-2.5995,-1.3564,0;-2.5994,1.374,0;-2.0427,1.0528,0;-.0385,-1.0406,0;-.5963,-1.3592,0;-.5845,1.3652,0;-.0294,1.0416,0;-3.4351,-1.3563,0;-3.992,-1.0365,0;-3.9923,1.0532,0;-3.4355,1.3739,0;.3843,.3198,0;.3814,-.3233,0;
Duplicates	CHEMBL5198849_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198849_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198849_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198849_p7.sdf