CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103523_s0_p7 (3634)

Formula C₁₇H₂₀ClN₂O

MW 303.81

InChIKey OOCVKMWYXDRARP-URYFZGPHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.58

logP 4.214

PSA 30.47

MR 88.1607

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 178.89724

PM7_Total_Energy_ev -3284.13264

PM7_Electronic_Energy_ev -25917.86106

PM7_Dipole_Debye 11.18994

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.179

PM7_LUMO_Energy_ev -3.654

PM7_COSMO_Area_square_ang 305.11

PM7_COSMO_Volue_cubic_ang 363.35

PM7_Electron_Affinity_ev 3.654

PM7_Ionization_Energy_ev 12.179

PM7_Energy_Gap_ev 8.525

PM7_Global_Hardness_ev 4.2625

PM7_Global_Softness_ev 0.23460410557184752

PM7_Chemical_Potential_ev -7.9165

PM7_Electronigativity_ev 7.9165

PM7_Back_Donation_Energy_ev -1.065625

PM7_Electrophilicity_ev 7.351433695014663

OPENEYE_Name 5-[(1~{S},2~{R},3~{S},5~{R},8~{R})-3-(4-chlorophenyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-2-yl]isoxazole

SMILES c1cc(ccc1C2CC3CCC(C2c4ccno4)[NH+]3C)Cl

Canonical_SMILES Clc1ccc(cc1)[C@H]1C[C@H]2CC[C@@H]([C@@H]1c1ccno1)[N@@H+]2C

InChI 1/C17H19ClN2O/c1-20-13-6-7-15(20)17(16-8-9-19-21-16)14(10-13)11-2-4-12(18)5-3-11/h2-5,8-9,13-15,17H,6-7,10H2,1H3/p+1/fC17H20ClN2O/h20H/q+1

InChI_3D 1S/C17H19ClN2O/c1-20-13-6-7-15(20)17(16-8-9-19-21-16)14(10-13)11-2-4-12(18)5-3-11/h2-5,8-9,13-15,17H,6-7,10H2,1H3/p+1/t13-,14-,15+,17-/m1/s1

AuxInfo 1/1/N:17,1,2,3,4,10,11,5,6,12,7,8,15,13,16,9,14,21,18,19,20/E:(2,3)(4,5)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCCNN+OClHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;;s10;;s7s12;s9s13;s10s12;s11s14;;d6;s15s16s17;s9s18;s8;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s17;s19;/rC:1.6152,.6213,0;1.3425,-1.0921,0;2.6079,.4634,0;2.3352,-1.2501,0;-1.9962,-1.187,0;-1.8452,-2.1771,0;.9876,-.1572,0;2.973,-.4732,0;-1.1014,-.7406,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;;-.8184,.9864,0;-1.6002,2.4331,0;-2.1336,1.3957,0;-2.8595,4.2911,0;-.8573,-2.3419,0;-1.9728,3.8288,0;-.3957,-1.4496,0;3.9606,-.6303,0;1.4357,1.088,0;1.027,-1.48,0;2.9217,.8526,0;2.5127,-1.7175,0;-2.44,-.9569,0;-2.2012,-2.5282,0;-3.7918,1.7539,0;-3.3682,2.1898,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-.2476,-.4344,0;-1.2438,.7236,0;-1.2032,2.7371,0;-2.1118,.8962,0;-3.0907,3.8478,0;-2.6283,4.7345,0;-3.3029,4.5223,0;-1.5826,4.1415,0;

Duplicates CHEMBL103523_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103523_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103523_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103523_s0_p7.sdf

Formula	C₁₇H₂₀ClN₂O
MW	303.81
InChIKey	OOCVKMWYXDRARP-URYFZGPHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.58
logP	4.214
PSA	30.47
MR	88.1607
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	178.89724
PM7_Total_Energy_ev	-3284.13264
PM7_Electronic_Energy_ev	-25917.86106
PM7_Dipole_Debye	11.18994
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.179
PM7_LUMO_Energy_ev	-3.654
PM7_COSMO_Area_square_ang	305.11
PM7_COSMO_Volue_cubic_ang	363.35
PM7_Electron_Affinity_ev	3.654
PM7_Ionization_Energy_ev	12.179
PM7_Energy_Gap_ev	8.525
PM7_Global_Hardness_ev	4.2625
PM7_Global_Softness_ev	0.23460410557184752
PM7_Chemical_Potential_ev	-7.9165
PM7_Electronigativity_ev	7.9165
PM7_Back_Donation_Energy_ev	-1.065625
PM7_Electrophilicity_ev	7.351433695014663
OPENEYE_Name	5-[(1~{S},2~{R},3~{S},5~{R},8~{R})-3-(4-chlorophenyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-2-yl]isoxazole
SMILES	c1cc(ccc1C2CC3CCC(C2c4ccno4)[NH+]3C)Cl
Canonical_SMILES	Clc1ccc(cc1)[C@H]1C[C@H]2CC[C@@H]([C@@H]1c1ccno1)[N@@H+]2C
InChI	1/C17H19ClN2O/c1-20-13-6-7-15(20)17(16-8-9-19-21-16)14(10-13)11-2-4-12(18)5-3-11/h2-5,8-9,13-15,17H,6-7,10H2,1H3/p+1/fC17H20ClN2O/h20H/q+1
InChI_3D	1S/C17H19ClN2O/c1-20-13-6-7-15(20)17(16-8-9-19-21-16)14(10-13)11-2-4-12(18)5-3-11/h2-5,8-9,13-15,17H,6-7,10H2,1H3/p+1/t13-,14-,15+,17-/m1/s1
AuxInfo	1/1/N:17,1,2,3,4,10,11,5,6,12,7,8,15,13,16,9,14,21,18,19,20/E:(2,3)(4,5)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCCNN+OClHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;;s10;;s7s12;s9s13;s10s12;s11s14;;d6;s15s16s17;s9s18;s8;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s17;s19;/rC:1.6152,.6213,0;1.3425,-1.0921,0;2.6079,.4634,0;2.3352,-1.2501,0;-1.9962,-1.187,0;-1.8452,-2.1771,0;.9876,-.1572,0;2.973,-.4732,0;-1.1014,-.7406,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;;-.8184,.9864,0;-1.6002,2.4331,0;-2.1336,1.3957,0;-2.8595,4.2911,0;-.8573,-2.3419,0;-1.9728,3.8288,0;-.3957,-1.4496,0;3.9606,-.6303,0;1.4357,1.088,0;1.027,-1.48,0;2.9217,.8526,0;2.5127,-1.7175,0;-2.44,-.9569,0;-2.2012,-2.5282,0;-3.7918,1.7539,0;-3.3682,2.1898,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-.2476,-.4344,0;-1.2438,.7236,0;-1.2032,2.7371,0;-2.1118,.8962,0;-3.0907,3.8478,0;-2.6283,4.7345,0;-3.3029,4.5223,0;-1.5826,4.1415,0;
Duplicates	CHEMBL103523_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103523_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103523_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103523_s0_p7.sdf