CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101599_s0_p7 (1703)

Formula C₂₁H₂₃BrNO₃

MW 417.32

InChIKey PJTKGCPRABMCPX-OQHXCEEJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.55

logP 3.2295

PSA 50.97

MR 108.135

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 81.44686

PM7_Total_Energy_ev -4177.15154

PM7_Electronic_Energy_ev -35937.42833

PM7_Dipole_Debye 16.7062

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.668

PM7_LUMO_Energy_ev -3.976

PM7_COSMO_Area_square_ang 363.18

PM7_COSMO_Volue_cubic_ang 450.93

PM7_Electron_Affinity_ev 3.976

PM7_Ionization_Energy_ev 11.668

PM7_Energy_Gap_ev 7.692

PM7_Global_Hardness_ev 3.846

PM7_Global_Softness_ev 0.26001040041601664

PM7_Chemical_Potential_ev -7.822

PM7_Electronigativity_ev 7.822

PM7_Back_Donation_Energy_ev -0.9615

PM7_Electrophilicity_ev 7.954197087883515

OPENEYE_Name [(3~{S})-4-bromoquinuclidin-1-ium-3-yl] 2-hydroxy-2,2-diphenyl-acetate

SMILES c1ccc(cc1)C(c2ccccc2)(C(=O)OC3C[NH+]4CCC3(CC4)Br)O

Canonical_SMILES O=C(C(c1ccccc1)(c1ccccc1)O)O[C@H]1C[N@@H+]2CC[C@@]1(Br)CC2

InChI 1/C21H22BrNO3/c22-20-11-13-23(14-12-20)15-18(20)26-19(24)21(25,16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,18,25H,11-15H2/p+1/fC21H23BrNO3/h23H/q+1

InChI_3D 1S/C21H22BrNO3/c22-20-11-13-23(14-12-20)15-18(20)26-19(24)21(25,16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,18,25H,11-15H2/p+1/t18-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,14,15,16,17,18,11,12,19,13,20,21,26,22,23,24,25/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCCN+OOOBrHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s14;s15;;s18;s14s15s19;s11s12s13;s16s17s18;d13;s21;s13s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s24;s22;/rC:3.1602,3.4476,0;4.459,-3.9602,0;2.3917,2.8077,0;4.1006,3.1073,0;5.2276,-3.3204,0;3.5187,-3.62,0;2.5653,1.8176,0;4.2742,2.1172,0;5.054,-2.3303,0;3.3451,-2.6299,0;3.5074,1.4674,0;4.1118,-1.9801,0;2.8247,-.429,0;;-1.9631,.0354,0;.0282,1.4032,0;-1.9631,1.4385,0;.4589,1.4385,0;.4589,.0354,0;-.7521,-.6591,0;3.8096,-.2563,0;-.7521,2.1473,0;2.4817,-1.3684,0;4.7946,-.0837,0;2.1826,.3376,0;-.7521,-1.6591,0;3.0739,3.94,0;4.5454,-4.4527,0;1.9222,2.9799,0;4.4835,3.4289,0;5.697,-3.4926,0;3.1358,-3.9416,0;2.181,1.4977,0;4.7444,1.9472,0;5.4383,-2.0104,0;2.8749,-2.4599,0;.4872,.1123,0;.2278,-.4451,0;-2.1332,-.4348,0;-2.4556,.1217,0;.2742,1.8385,0;.5104,1.2711,0;-2.4553,1.3507,0;-2.136,1.9077,0;.6318,1.9077,0;.9511,1.3507,0;.629,-.4348,0;5.1156,-.467,0;-.7521,2.6473,0;

Duplicates CHEMBL101599_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101599_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101599_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101599_s0_p7.sdf

Formula	C₂₁H₂₃BrNO₃
MW	417.32
InChIKey	PJTKGCPRABMCPX-OQHXCEEJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.55
logP	3.2295
PSA	50.97
MR	108.135
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	81.44686
PM7_Total_Energy_ev	-4177.15154
PM7_Electronic_Energy_ev	-35937.42833
PM7_Dipole_Debye	16.7062
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.668
PM7_LUMO_Energy_ev	-3.976
PM7_COSMO_Area_square_ang	363.18
PM7_COSMO_Volue_cubic_ang	450.93
PM7_Electron_Affinity_ev	3.976
PM7_Ionization_Energy_ev	11.668
PM7_Energy_Gap_ev	7.692
PM7_Global_Hardness_ev	3.846
PM7_Global_Softness_ev	0.26001040041601664
PM7_Chemical_Potential_ev	-7.822
PM7_Electronigativity_ev	7.822
PM7_Back_Donation_Energy_ev	-0.9615
PM7_Electrophilicity_ev	7.954197087883515
OPENEYE_Name	[(3~{S})-4-bromoquinuclidin-1-ium-3-yl] 2-hydroxy-2,2-diphenyl-acetate
SMILES	c1ccc(cc1)C(c2ccccc2)(C(=O)OC3C[NH+]4CCC3(CC4)Br)O
Canonical_SMILES	O=C(C(c1ccccc1)(c1ccccc1)O)O[C@H]1C[N@@H+]2CC[C@@]1(Br)CC2
InChI	1/C21H22BrNO3/c22-20-11-13-23(14-12-20)15-18(20)26-19(24)21(25,16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,18,25H,11-15H2/p+1/fC21H23BrNO3/h23H/q+1
InChI_3D	1S/C21H22BrNO3/c22-20-11-13-23(14-12-20)15-18(20)26-19(24)21(25,16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,18,25H,11-15H2/p+1/t18-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,14,15,16,17,18,11,12,19,13,20,21,26,22,23,24,25/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCCN+OOOBrHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s14;s15;;s18;s14s15s19;s11s12s13;s16s17s18;d13;s21;s13s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s24;s22;/rC:3.1602,3.4476,0;4.459,-3.9602,0;2.3917,2.8077,0;4.1006,3.1073,0;5.2276,-3.3204,0;3.5187,-3.62,0;2.5653,1.8176,0;4.2742,2.1172,0;5.054,-2.3303,0;3.3451,-2.6299,0;3.5074,1.4674,0;4.1118,-1.9801,0;2.8247,-.429,0;;-1.9631,.0354,0;.0282,1.4032,0;-1.9631,1.4385,0;.4589,1.4385,0;.4589,.0354,0;-.7521,-.6591,0;3.8096,-.2563,0;-.7521,2.1473,0;2.4817,-1.3684,0;4.7946,-.0837,0;2.1826,.3376,0;-.7521,-1.6591,0;3.0739,3.94,0;4.5454,-4.4527,0;1.9222,2.9799,0;4.4835,3.4289,0;5.697,-3.4926,0;3.1358,-3.9416,0;2.181,1.4977,0;4.7444,1.9472,0;5.4383,-2.0104,0;2.8749,-2.4599,0;.4872,.1123,0;.2278,-.4451,0;-2.1332,-.4348,0;-2.4556,.1217,0;.2742,1.8385,0;.5104,1.2711,0;-2.4553,1.3507,0;-2.136,1.9077,0;.6318,1.9077,0;.9511,1.3507,0;.629,-.4348,0;5.1156,-.467,0;-.7521,2.6473,0;
Duplicates	CHEMBL101599_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101599_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101599_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101599_s0_p7.sdf