CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100913_s0_p7 (964)

Formula C₁₉H₂₂NO₂

MW 296.39

InChIKey DMMXQRSFLVFTNK-ZXPBUFRANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.43

logP 3.1245

PSA 44.9

MR 92.2995

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 100.8673

PM7_Total_Energy_ev -3400.9994

PM7_Electronic_Energy_ev -25981.3285

PM7_Dipole_Debye 16.67061

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.117

PM7_LUMO_Energy_ev -3.538

PM7_COSMO_Area_square_ang 318.05

PM7_COSMO_Volue_cubic_ang 366.94

PM7_Electron_Affinity_ev 3.538

PM7_Ionization_Energy_ev 11.117

PM7_Energy_Gap_ev 7.579

PM7_Global_Hardness_ev 3.7895

PM7_Global_Softness_ev 0.2638870563398865

PM7_Chemical_Potential_ev -7.3275

PM7_Electronigativity_ev 7.3275

PM7_Back_Donation_Energy_ev -0.947375

PM7_Electrophilicity_ev 7.084345725029688

OPENEYE_Name (3~{S})-3-[4-(4-hydroxyphenyl)phenyl]quinuclidin-1-ium-3-ol

SMILES c1cc(ccc1c2ccc(cc2)O)C3(C[NH+]4CCC3CC4)O

Canonical_SMILES Oc1ccc(cc1)c1ccc(cc1)[C@]1(O)C[N@@H+]2CC[C@H]1CC2

InChI 1/C19H21NO2/c21-18-7-3-15(4-8-18)14-1-5-16(6-2-14)19(22)13-20-11-9-17(19)10-12-20/h1-8,17,21-22H,9-13H2/p+1/fC19H22NO2/h20H/q+1

InChI_3D 1S/C19H21NO2/c21-18-7-3-15(4-8-18)14-1-5-16(6-2-14)19(22)13-20-11-9-17(19)10-12-20/h1-8,17,21-22H,9-13H2/p+1/t19-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,13,14,15,16,17,9,10,11,18,12,19,20,21,22/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4s9;s5d6;s7d8;;;s13;s14;;s13s14;s11s17s18;s15s16s17;s12;s19;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s21;s22;s20;/rC:3.8226,-.2556,0;3.523,1.4534,0;5.488,1.7979,0;5.7876,.089,0;2.8325,-.4292,0;2.5329,1.2798,0;6.4781,1.9715,0;6.7777,.2626,0;4.1628,.6848,0;5.1478,.8575,0;2.1826,.3376,0;7.128,1.2047,0;;-1.9631,.0354,0;.0282,1.4032,0;-1.9631,1.4385,0;.4589,1.4385,0;-.7521,-.6591,0;.4589,.0354,0;-.7521,2.1473,0;8.1129,1.3774,0;1.0543,-1.6102,0;4.1442,-.6384,0;3.6951,1.9228,0;5.1664,2.1808,0;5.6155,-.3805,0;2.6624,-.8994,0;2.213,1.664,0;6.6482,2.4417,0;7.0976,-.1217,0;.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;-.7521,-1.1591,0;8.2844,1.8471,0;.7321,-1.9926,0;-.7521,2.6473,0;

Duplicates CHEMBL100913_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100913_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100913_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100913_s0_p7.sdf

Formula	C₁₉H₂₂NO₂
MW	296.39
InChIKey	DMMXQRSFLVFTNK-ZXPBUFRANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.43
logP	3.1245
PSA	44.9
MR	92.2995
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	100.8673
PM7_Total_Energy_ev	-3400.9994
PM7_Electronic_Energy_ev	-25981.3285
PM7_Dipole_Debye	16.67061
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.117
PM7_LUMO_Energy_ev	-3.538
PM7_COSMO_Area_square_ang	318.05
PM7_COSMO_Volue_cubic_ang	366.94
PM7_Electron_Affinity_ev	3.538
PM7_Ionization_Energy_ev	11.117
PM7_Energy_Gap_ev	7.579
PM7_Global_Hardness_ev	3.7895
PM7_Global_Softness_ev	0.2638870563398865
PM7_Chemical_Potential_ev	-7.3275
PM7_Electronigativity_ev	7.3275
PM7_Back_Donation_Energy_ev	-0.947375
PM7_Electrophilicity_ev	7.084345725029688
OPENEYE_Name	(3~{S})-3-[4-(4-hydroxyphenyl)phenyl]quinuclidin-1-ium-3-ol
SMILES	c1cc(ccc1c2ccc(cc2)O)C3(C[NH+]4CCC3CC4)O
Canonical_SMILES	Oc1ccc(cc1)c1ccc(cc1)[C@]1(O)C[N@@H+]2CC[C@H]1CC2
InChI	1/C19H21NO2/c21-18-7-3-15(4-8-18)14-1-5-16(6-2-14)19(22)13-20-11-9-17(19)10-12-20/h1-8,17,21-22H,9-13H2/p+1/fC19H22NO2/h20H/q+1
InChI_3D	1S/C19H21NO2/c21-18-7-3-15(4-8-18)14-1-5-16(6-2-14)19(22)13-20-11-9-17(19)10-12-20/h1-8,17,21-22H,9-13H2/p+1/t19-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,13,14,15,16,17,9,10,11,18,12,19,20,21,22/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4s9;s5d6;s7d8;;;s13;s14;;s13s14;s11s17s18;s15s16s17;s12;s19;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s21;s22;s20;/rC:3.8226,-.2556,0;3.523,1.4534,0;5.488,1.7979,0;5.7876,.089,0;2.8325,-.4292,0;2.5329,1.2798,0;6.4781,1.9715,0;6.7777,.2626,0;4.1628,.6848,0;5.1478,.8575,0;2.1826,.3376,0;7.128,1.2047,0;;-1.9631,.0354,0;.0282,1.4032,0;-1.9631,1.4385,0;.4589,1.4385,0;-.7521,-.6591,0;.4589,.0354,0;-.7521,2.1473,0;8.1129,1.3774,0;1.0543,-1.6102,0;4.1442,-.6384,0;3.6951,1.9228,0;5.1664,2.1808,0;5.6155,-.3805,0;2.6624,-.8994,0;2.213,1.664,0;6.6482,2.4417,0;7.0976,-.1217,0;.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;-.7521,-1.1591,0;8.2844,1.8471,0;.7321,-1.9926,0;-.7521,2.6473,0;
Duplicates	CHEMBL100913_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100913_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100913_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100913_s0_p7.sdf