CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103227_s0_p7 (3333)

Formula C₁₉H₂₄ClN₂O

MW 331.86

InChIKey ZJSJRAMPYCUPKH-LUIJHOQUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 3

Unbranched_Chain 2

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 4.18

logP 4.7764

PSA 30.47

MR 97.9337

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 162.78016

PM7_Total_Energy_ev -3584.3006

PM7_Electronic_Energy_ev -29828.04069

PM7_Dipole_Debye 10.77223

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.12

PM7_LUMO_Energy_ev -3.512

PM7_COSMO_Area_square_ang 342.62

PM7_COSMO_Volue_cubic_ang 404.16

PM7_Electron_Affinity_ev 3.512

PM7_Ionization_Energy_ev 12.12

PM7_Energy_Gap_ev 8.608

PM7_Global_Hardness_ev 4.304

PM7_Global_Softness_ev 0.23234200743494424

PM7_Chemical_Potential_ev -7.816

PM7_Electronigativity_ev 7.816

PM7_Back_Donation_Energy_ev -1.076

PM7_Electrophilicity_ev 7.096869888475837

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

SMILES c1cc(ccc1C2CC3CCC(C2c4cc(no4)CC)[NH+]3C)Cl

Canonical_SMILES CCc1noc(c1)[C@@H]1[C@H]2CC[C@H]([N@@H+]2C)C[C@H]1c1ccc(cc1)Cl

InChI 1/C19H23ClN2O/c1-3-14-10-18(23-21-14)19-16(12-4-6-13(20)7-5-12)11-15-8-9-17(19)22(15)2/h4-7,10,15-17,19H,3,8-9,11H2,1-2H3/p+1/fC19H24ClN2O/h22H/q+1

InChI_3D 1S/C19H23ClN2O/c1-3-14-10-18(23-21-14)19-16(12-4-6-13(20)7-5-12)11-15-8-9-17(19)22(15)2/h4-7,10,15-17,19H,3,8-9,11H2,1-2H3/p+1/t15-,16-,17+,19-/m0/s1

AuxInfo 1/1/N:17,18,19,1,2,3,4,10,11,5,12,6,7,9,15,13,16,8,14,23,20,21,22/E:(4,5)(6,7)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCNN+OClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;s5;;s10;;s6s12;s8s13;s10s12;s11s14;;;s9s17;d9;s15s16s18;s8s20;s7;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s21;/rC:1.6152,.6213,0;1.3425,-1.0921,0;2.6079,.4634,0;2.3352,-1.2501,0;-1.9962,-1.187,0;.9876,-.1572,0;2.973,-.4732,0;-1.1014,-.7406,0;-1.8452,-2.1771,0;-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;-3.2693,-3.5814,0;-2.8595,4.2911,0;-2.5572,-2.8792,0;-.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;-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;-3.6203,-3.2254,0;-2.9182,-3.9374,0;-3.6253,-3.9325,0;-3.0907,3.8478,0;-2.6283,4.7345,0;-3.3029,4.5223,0;-2.9083,-2.5232,0;-2.2062,-3.2352,0;-1.5826,4.1415,0;

Duplicates CHEMBL103227_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103227_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103227_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103227_s0_p7.sdf

Formula	C₁₉H₂₄ClN₂O
MW	331.86
InChIKey	ZJSJRAMPYCUPKH-LUIJHOQUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	3
Unbranched_Chain	2
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	4.18
logP	4.7764
PSA	30.47
MR	97.9337
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	162.78016
PM7_Total_Energy_ev	-3584.3006
PM7_Electronic_Energy_ev	-29828.04069
PM7_Dipole_Debye	10.77223
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.12
PM7_LUMO_Energy_ev	-3.512
PM7_COSMO_Area_square_ang	342.62
PM7_COSMO_Volue_cubic_ang	404.16
PM7_Electron_Affinity_ev	3.512
PM7_Ionization_Energy_ev	12.12
PM7_Energy_Gap_ev	8.608
PM7_Global_Hardness_ev	4.304
PM7_Global_Softness_ev	0.23234200743494424
PM7_Chemical_Potential_ev	-7.816
PM7_Electronigativity_ev	7.816
PM7_Back_Donation_Energy_ev	-1.076
PM7_Electrophilicity_ev	7.096869888475837
OPENEYE_Name	5-[(1~{R},2~{S},3~{R},5~{S},8~{S})-3-(4-chlorophenyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-2-yl]-3-ethyl-isoxazole
SMILES	c1cc(ccc1C2CC3CCC(C2c4cc(no4)CC)[NH+]3C)Cl
Canonical_SMILES	CCc1noc(c1)[C@@H]1[C@H]2CC[C@H]([N@@H+]2C)C[C@H]1c1ccc(cc1)Cl
InChI	1/C19H23ClN2O/c1-3-14-10-18(23-21-14)19-16(12-4-6-13(20)7-5-12)11-15-8-9-17(19)22(15)2/h4-7,10,15-17,19H,3,8-9,11H2,1-2H3/p+1/fC19H24ClN2O/h22H/q+1
InChI_3D	1S/C19H23ClN2O/c1-3-14-10-18(23-21-14)19-16(12-4-6-13(20)7-5-12)11-15-8-9-17(19)22(15)2/h4-7,10,15-17,19H,3,8-9,11H2,1-2H3/p+1/t15-,16-,17+,19-/m0/s1
AuxInfo	1/1/N:17,18,19,1,2,3,4,10,11,5,12,6,7,9,15,13,16,8,14,23,20,21,22/E:(4,5)(6,7)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCNN+OClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;s5;;s10;;s6s12;s8s13;s10s12;s11s14;;;s9s17;d9;s15s16s18;s8s20;s7;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s21;/rC:1.6152,.6213,0;1.3425,-1.0921,0;2.6079,.4634,0;2.3352,-1.2501,0;-1.9962,-1.187,0;.9876,-.1572,0;2.973,-.4732,0;-1.1014,-.7406,0;-1.8452,-2.1771,0;-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;-3.2693,-3.5814,0;-2.8595,4.2911,0;-2.5572,-2.8792,0;-.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;-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;-3.6203,-3.2254,0;-2.9182,-3.9374,0;-3.6253,-3.9325,0;-3.0907,3.8478,0;-2.6283,4.7345,0;-3.3029,4.5223,0;-2.9083,-2.5232,0;-2.2062,-3.2352,0;-1.5826,4.1415,0;
Duplicates	CHEMBL103227_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103227_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103227_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103227_s0_p7.sdf