CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102999_p7 (3107)

Formula C₁₉H₂₉Cl₂N₂

MW 356.36

InChIKey SRRUPDPTTGLICG-RCLOBVFSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.55

logP 3.3955

PSA 7.68

MR 105.849

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 132.33

PM7_Total_Energy_ev -3625.24582

PM7_Electronic_Energy_ev -32141.2648

PM7_Dipole_Debye 10.75394

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.819

PM7_LUMO_Energy_ev -3.624

PM7_COSMO_Area_square_ang 349.7

PM7_COSMO_Volue_cubic_ang 449.69

PM7_Electron_Affinity_ev 3.624

PM7_Ionization_Energy_ev 11.819

PM7_Energy_Gap_ev 8.195

PM7_Global_Hardness_ev 4.0975

PM7_Global_Softness_ev 0.24405125076266015

PM7_Chemical_Potential_ev -7.7215

PM7_Electronigativity_ev 7.7215

PM7_Back_Donation_Energy_ev -1.024375

PM7_Electrophilicity_ev 7.275358419768152

OPENEYE_Name (~{R})-2-(3,4-dichlorophenyl)ethyl-methyl-[(1~{R},2~{R})-2-pyrrolidin-1-ylcyclohexyl]ammonium

SMILES c1cc(c(cc1CC[NH+](C2CCCCC2N3CCCC3)C)Cl)Cl

Canonical_SMILES C[N@@H+]([C@@H]1CCCC[C@H]1N1CCCC1)CCc1ccc(c(c1)Cl)Cl

InChI 1/C19H28Cl2N2/c1-22(13-10-15-8-9-16(20)17(21)14-15)18-6-2-3-7-19(18)23-11-4-5-12-23/h8-9,14,18-19H,2-7,10-13H2,1H3/p+1/fC19H29Cl2N2/h22H/q+1

InChI_3D 1S/C19H28Cl2N2/c1-22(13-10-15-8-9-16(20)17(21)14-15)18-6-2-3-7-19(18)23-11-4-5-12-23/h8-9,14,18-19H,2-7,10-13H2,1H3/p+1/t18-,19-/m1/s1

AuxInfo 1/1/N:17,8,7,9,10,12,11,1,2,18,13,14,19,3,4,5,6,16,15,22,23,21,20/E:(4,5)(11,12)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCNN+ClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;;s9;s7;s8;s9;s10;s11;s12s15;;s4;s18;s13s14s15;s16s17s19;s5;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s19;s19;s21;/rC:4.9655,.1176,0;5.8302,-.3849,0;5.8331,1.6203,0;4.9626,1.1176,0;6.7007,.1178,0;6.7065,1.1229,0;-1.1333,3.1303,0;-.7973,4.0722,0;;1.0015,0,0;-.49,2.3646,0;.192,4.2502,0;-.3065,.9518,0;1.3133,.9518,0;.4993,2.5426,0;.8453,3.4863,0;2.8609,3.4804,0;4.0958,1.6163,0;3.229,2.1149,0;.5008,1.5426,0;2.3622,2.6136,0;7.5653,-.3847,0;7.5725,1.623,0;4.5326,-.1325,0;5.8295,-.8849,0;5.8315,2.1203,0;-1.4537,2.7464,0;-1.5674,3.3783,0;-1.2902,4.1563,0;-.7995,4.5722,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.3178,1.8952,0;-.9227,2.1139,0;.0184,4.7191,0;.6232,4.5034,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9916,2.4556,0;1.1646,3.8711,0;3.2943,3.2311,0;2.4275,3.7297,0;3.1102,3.9138,0;4.3451,2.0497,0;3.8464,1.1829,0;3.4783,2.5483,0;2.9797,1.6815,0;2.1129,2.1802,0;

Duplicates CHEMBL102999_p7;CHEMBL106437_p7;CHEMBL316988_p7;CHEMBL430466_p7;CHEMBL1972468_m1_p7;CHEMBL2303661_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102999_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102999_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102999_p7.sdf

Formula	C₁₉H₂₉Cl₂N₂
MW	356.36
InChIKey	SRRUPDPTTGLICG-RCLOBVFSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.55
logP	3.3955
PSA	7.68
MR	105.849
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	132.33
PM7_Total_Energy_ev	-3625.24582
PM7_Electronic_Energy_ev	-32141.2648
PM7_Dipole_Debye	10.75394
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.819
PM7_LUMO_Energy_ev	-3.624
PM7_COSMO_Area_square_ang	349.7
PM7_COSMO_Volue_cubic_ang	449.69
PM7_Electron_Affinity_ev	3.624
PM7_Ionization_Energy_ev	11.819
PM7_Energy_Gap_ev	8.195
PM7_Global_Hardness_ev	4.0975
PM7_Global_Softness_ev	0.24405125076266015
PM7_Chemical_Potential_ev	-7.7215
PM7_Electronigativity_ev	7.7215
PM7_Back_Donation_Energy_ev	-1.024375
PM7_Electrophilicity_ev	7.275358419768152
OPENEYE_Name	(~{R})-2-(3,4-dichlorophenyl)ethyl-methyl-[(1~{R},2~{R})-2-pyrrolidin-1-ylcyclohexyl]ammonium
SMILES	c1cc(c(cc1CC[NH+](C2CCCCC2N3CCCC3)C)Cl)Cl
Canonical_SMILES	C[N@@H+]([C@@H]1CCCC[C@H]1N1CCCC1)CCc1ccc(c(c1)Cl)Cl
InChI	1/C19H28Cl2N2/c1-22(13-10-15-8-9-16(20)17(21)14-15)18-6-2-3-7-19(18)23-11-4-5-12-23/h8-9,14,18-19H,2-7,10-13H2,1H3/p+1/fC19H29Cl2N2/h22H/q+1
InChI_3D	1S/C19H28Cl2N2/c1-22(13-10-15-8-9-16(20)17(21)14-15)18-6-2-3-7-19(18)23-11-4-5-12-23/h8-9,14,18-19H,2-7,10-13H2,1H3/p+1/t18-,19-/m1/s1
AuxInfo	1/1/N:17,8,7,9,10,12,11,1,2,18,13,14,19,3,4,5,6,16,15,22,23,21,20/E:(4,5)(11,12)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCNN+ClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;;s9;s7;s8;s9;s10;s11;s12s15;;s4;s18;s13s14s15;s16s17s19;s5;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s19;s19;s21;/rC:4.9655,.1176,0;5.8302,-.3849,0;5.8331,1.6203,0;4.9626,1.1176,0;6.7007,.1178,0;6.7065,1.1229,0;-1.1333,3.1303,0;-.7973,4.0722,0;;1.0015,0,0;-.49,2.3646,0;.192,4.2502,0;-.3065,.9518,0;1.3133,.9518,0;.4993,2.5426,0;.8453,3.4863,0;2.8609,3.4804,0;4.0958,1.6163,0;3.229,2.1149,0;.5008,1.5426,0;2.3622,2.6136,0;7.5653,-.3847,0;7.5725,1.623,0;4.5326,-.1325,0;5.8295,-.8849,0;5.8315,2.1203,0;-1.4537,2.7464,0;-1.5674,3.3783,0;-1.2902,4.1563,0;-.7995,4.5722,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.3178,1.8952,0;-.9227,2.1139,0;.0184,4.7191,0;.6232,4.5034,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9916,2.4556,0;1.1646,3.8711,0;3.2943,3.2311,0;2.4275,3.7297,0;3.1102,3.9138,0;4.3451,2.0497,0;3.8464,1.1829,0;3.4783,2.5483,0;2.9797,1.6815,0;2.1129,2.1802,0;
Duplicates	CHEMBL102999_p7;CHEMBL106437_p7;CHEMBL316988_p7;CHEMBL430466_p7;CHEMBL1972468_m1_p7;CHEMBL2303661_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102999_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102999_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102999_p7.sdf