CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103523_s0_p0 (3633)

Formula C₁₇H₁₉ClN₂O

MW 302.8

InChIKey OOCVKMWYXDRARP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.58

logP 3.9998

PSA 29.27

MR 87.198

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 38.75672

PM7_Total_Energy_ev -3277.01248

PM7_Electronic_Energy_ev -25326.4068

PM7_Dipole_Debye 4.77372

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.139

PM7_LUMO_Energy_ev -0.25

PM7_COSMO_Area_square_ang 304.71

PM7_COSMO_Volue_cubic_ang 363.65

PM7_Electron_Affinity_ev 0.25

PM7_Ionization_Energy_ev 9.139

PM7_Energy_Gap_ev 8.889

PM7_Global_Hardness_ev 4.4445

PM7_Global_Softness_ev 0.22499718753515582

PM7_Chemical_Potential_ev -4.6945

PM7_Electronigativity_ev 4.6945

PM7_Back_Donation_Energy_ev -1.111125

PM7_Electrophilicity_ev 2.479281162110474

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

SMILES c1cc(ccc1C2CC3CCC(C2c4ccno4)N3C)Cl

Canonical_SMILES Clc1ccc(cc1)[C@H]1C[C@H]2CC[C@@H]([C@@H]1c1ccno1)N2C

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

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/t13-,14-,15+,17-/m1/s1

AuxInfo 1/0/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)/rA:40cCCCCCCCCCCCCCCCCCNNOClHHHHHHHHHHHHHHHHHHH/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;/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;-2.0701,4.8241,0;-.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;-2.5677,4.7754,0;-1.5725,4.8727,0;-2.1187,5.3217,0;

Duplicates CHEMBL103523_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103523_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103523_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103523_s0_p0.sdf

Formula	C₁₇H₁₉ClN₂O
MW	302.8
InChIKey	OOCVKMWYXDRARP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.58
logP	3.9998
PSA	29.27
MR	87.198
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	38.75672
PM7_Total_Energy_ev	-3277.01248
PM7_Electronic_Energy_ev	-25326.4068
PM7_Dipole_Debye	4.77372
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.139
PM7_LUMO_Energy_ev	-0.25
PM7_COSMO_Area_square_ang	304.71
PM7_COSMO_Volue_cubic_ang	363.65
PM7_Electron_Affinity_ev	0.25
PM7_Ionization_Energy_ev	9.139
PM7_Energy_Gap_ev	8.889
PM7_Global_Hardness_ev	4.4445
PM7_Global_Softness_ev	0.22499718753515582
PM7_Chemical_Potential_ev	-4.6945
PM7_Electronigativity_ev	4.6945
PM7_Back_Donation_Energy_ev	-1.111125
PM7_Electrophilicity_ev	2.479281162110474
OPENEYE_Name	5-[(1~{S},2~{R},3~{S},5~{R},8~{R})-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]isoxazole
SMILES	c1cc(ccc1C2CC3CCC(C2c4ccno4)N3C)Cl
Canonical_SMILES	Clc1ccc(cc1)[C@H]1C[C@H]2CC[C@@H]([C@@H]1c1ccno1)N2C
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
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/t13-,14-,15+,17-/m1/s1
AuxInfo	1/0/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)/rA:40cCCCCCCCCCCCCCCCCCNNOClHHHHHHHHHHHHHHHHHHH/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;/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;-2.0701,4.8241,0;-.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;-2.5677,4.7754,0;-1.5725,4.8727,0;-2.1187,5.3217,0;
Duplicates	CHEMBL103523_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103523_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103523_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103523_s0_p0.sdf