CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106627_p7 (7005)

Formula C₂₂H₂₅ClN

MW 338.9

InChIKey VQILFFVIWGYQHG-KSDUFPNKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 6.02

logP 5.7718

PSA 4.44

MR 108.032

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 187.17742

PM7_Total_Energy_ev -3485.86813

PM7_Electronic_Energy_ev -29747.54853

PM7_Dipole_Debye 15.91566

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.853

PM7_LUMO_Energy_ev -3.434

PM7_COSMO_Area_square_ang 361.67

PM7_COSMO_Volue_cubic_ang 433.52

PM7_Electron_Affinity_ev 3.434

PM7_Ionization_Energy_ev 11.853

PM7_Energy_Gap_ev 8.419

PM7_Global_Hardness_ev 4.2095

PM7_Global_Softness_ev 0.2375579047392802

PM7_Chemical_Potential_ev -7.6435

PM7_Electronigativity_ev 7.6435

PM7_Back_Donation_Energy_ev -1.052375

PM7_Electrophilicity_ev 6.93943369164984

OPENEYE_Name (1~{R},2~{S},3~{S},5~{S},8~{S})-3-(4-chlorophenyl)-8-methyl-2-[(~{E})-styryl]-8-azoniabicyclo[3.2.1]octane

SMILES c1ccc(cc1)C=CC2C(CC3CCC2[NH+]3C)c4ccc(cc4)Cl

Canonical_SMILES C[N@H+]1[C@H]2CC[C@@H]1[C@H]([C@H](C2)c1ccc(cc1)Cl)/C=C/c1ccccc1

InChI 1/C22H24ClN/c1-24-19-12-14-22(24)20(13-7-16-5-3-2-4-6-16)21(15-19)17-8-10-18(23)11-9-17/h2-11,13,19-22H,12,14-15H2,1H3/p+1/fC22H25ClN/h24H/q+1

InChI_3D 1S/C22H24ClN/c1-24-19-12-14-22(24)20(13-7-16-5-3-2-4-6-16)21(15-19)17-8-10-18(23)11-9-17/h2-11,13,19-22H,12,14-15H2,1H3/p+1/b13-7+/t19-,20-,21+,22+/m0/s1

AuxInfo 1/1/N:22,1,2,3,4,5,13,6,7,8,9,15,14,16,17,10,11,12,20,19,18,21,24,23/E:(3,4)(5,6)(8,9)(10,11)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCCCN+ClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;w13;;s15;;s11s17;s14s18;s15s17;s16s19;;s20s21s22;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s22;s22;s23;/rC:-2.5238,-4.0647,0;-1.5873,-3.714,0;-3.2994,-3.4334,0;-1.4247,-2.7221,0;-3.1369,-2.4415,0;1.6152,.6213,0;1.3425,-1.0921,0;2.6079,.4634,0;2.3352,-1.2501,0;-2.1987,-2.0807,0;.9876,-.1572,0;2.973,-.4732,0;-2.0369,-1.0939,0;-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;-1.9728,3.8288,0;3.9606,-.6303,0;-2.6047,-4.5581,0;-1.2008,-4.0313,0;-3.7669,-3.6108,0;-.9564,-2.5468,0;-3.5247,-2.1259,0;1.4357,1.088,0;1.027,-1.48,0;2.9217,.8526,0;2.5127,-1.7175,0;-2.4238,-.7772,0;-.7146,-1.0573,0;-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 CHEMBL106627_p7;CHEMBL320427_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106627_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106627_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106627_p7.sdf

Formula	C₂₂H₂₅ClN
MW	338.9
InChIKey	VQILFFVIWGYQHG-KSDUFPNKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	6.02
logP	5.7718
PSA	4.44
MR	108.032
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	187.17742
PM7_Total_Energy_ev	-3485.86813
PM7_Electronic_Energy_ev	-29747.54853
PM7_Dipole_Debye	15.91566
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.853
PM7_LUMO_Energy_ev	-3.434
PM7_COSMO_Area_square_ang	361.67
PM7_COSMO_Volue_cubic_ang	433.52
PM7_Electron_Affinity_ev	3.434
PM7_Ionization_Energy_ev	11.853
PM7_Energy_Gap_ev	8.419
PM7_Global_Hardness_ev	4.2095
PM7_Global_Softness_ev	0.2375579047392802
PM7_Chemical_Potential_ev	-7.6435
PM7_Electronigativity_ev	7.6435
PM7_Back_Donation_Energy_ev	-1.052375
PM7_Electrophilicity_ev	6.93943369164984
OPENEYE_Name	(1~{R},2~{S},3~{S},5~{S},8~{S})-3-(4-chlorophenyl)-8-methyl-2-[(~{E})-styryl]-8-azoniabicyclo[3.2.1]octane
SMILES	c1ccc(cc1)C=CC2C(CC3CCC2[NH+]3C)c4ccc(cc4)Cl
Canonical_SMILES	C[N@H+]1[C@H]2CC[C@@H]1[C@H]([C@H](C2)c1ccc(cc1)Cl)/C=C/c1ccccc1
InChI	1/C22H24ClN/c1-24-19-12-14-22(24)20(13-7-16-5-3-2-4-6-16)21(15-19)17-8-10-18(23)11-9-17/h2-11,13,19-22H,12,14-15H2,1H3/p+1/fC22H25ClN/h24H/q+1
InChI_3D	1S/C22H24ClN/c1-24-19-12-14-22(24)20(13-7-16-5-3-2-4-6-16)21(15-19)17-8-10-18(23)11-9-17/h2-11,13,19-22H,12,14-15H2,1H3/p+1/b13-7+/t19-,20-,21+,22+/m0/s1
AuxInfo	1/1/N:22,1,2,3,4,5,13,6,7,8,9,15,14,16,17,10,11,12,20,19,18,21,24,23/E:(3,4)(5,6)(8,9)(10,11)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCCCN+ClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;w13;;s15;;s11s17;s14s18;s15s17;s16s19;;s20s21s22;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s22;s22;s23;/rC:-2.5238,-4.0647,0;-1.5873,-3.714,0;-3.2994,-3.4334,0;-1.4247,-2.7221,0;-3.1369,-2.4415,0;1.6152,.6213,0;1.3425,-1.0921,0;2.6079,.4634,0;2.3352,-1.2501,0;-2.1987,-2.0807,0;.9876,-.1572,0;2.973,-.4732,0;-2.0369,-1.0939,0;-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;-1.9728,3.8288,0;3.9606,-.6303,0;-2.6047,-4.5581,0;-1.2008,-4.0313,0;-3.7669,-3.6108,0;-.9564,-2.5468,0;-3.5247,-2.1259,0;1.4357,1.088,0;1.027,-1.48,0;2.9217,.8526,0;2.5127,-1.7175,0;-2.4238,-.7772,0;-.7146,-1.0573,0;-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	CHEMBL106627_p7;CHEMBL320427_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106627_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106627_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106627_p7.sdf