CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102999_p0 (3106)

Formula C₁₉H₂₈Cl₂N₂

MW 355.35

InChIKey SRRUPDPTTGLICG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.55

logP 4.8126

PSA 6.48

MR 104.591

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.89824

PM7_Total_Energy_ev -3617.64105

PM7_Electronic_Energy_ev -31587.17027

PM7_Dipole_Debye 5.608

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.48

PM7_LUMO_Energy_ev -0.342

PM7_COSMO_Area_square_ang 350.06

PM7_COSMO_Volue_cubic_ang 451.91

PM7_Electron_Affinity_ev 0.342

PM7_Ionization_Energy_ev 8.48

PM7_Energy_Gap_ev 8.138

PM7_Global_Hardness_ev 4.069

PM7_Global_Softness_ev 0.2457606291472106

PM7_Chemical_Potential_ev -4.411

PM7_Electronigativity_ev 4.411

PM7_Back_Donation_Energy_ev -1.01725

PM7_Electrophilicity_ev 2.390872573113787

OPENEYE_Name (1~{R},2~{R})-~{N}-[2-(3,4-dichlorophenyl)ethyl]-~{N}-methyl-2-pyrrolidin-1-yl-cyclohexanamine

SMILES c1cc(c(cc1CCN(C2CCCCC2N3CCCC3)C)Cl)Cl

Canonical_SMILES CN([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

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/t18-,19-/m1/s1

AuxInfo 1/0/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)/rA:51cCCCCCCCCCCCCCCCCCCCNNClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.0988,8.588,0;.2414,9.5284,0;1.5312,7.993,0;.5411,7.8194,0;1.2315,9.702,0;1.8814,8.9352,0;2.1289,3.8853,0;1.79,4.8261,0;;1.0015,0,0;1.488,3.1176,0;.8002,5.0011,0;-.3065,.9518,0;1.3133,.9518,0;.4981,3.2926,0;.1492,4.2352,0;-1.477,4.8315,0;.1968,6.8806,0;-.1475,5.9417,0;.5008,1.5426,0;-.4918,5.0028,0;1.5717,10.6423,0;2.8664,9.1079,0;-.5912,8.5016,0;-.0801,9.9112,0;1.8511,7.6088,0;2.4505,3.5024,0;2.5623,4.1347,0;2.2826,4.9118,0;1.7907,5.3261,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.3172,2.6477,0;1.9214,2.8683,0;.9723,5.4705,0;.3682,5.253,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.006,3.2041,0;-.2834,3.9846,0;-1.3913,4.3389,0;-1.5626,5.3242,0;-1.9696,4.7459,0;.6662,6.7084,0;-.2726,7.0527,0;.322,5.7695,0;-.6169,6.1138,0;

Duplicates CHEMBL102999_p0;CHEMBL106437_p0;CHEMBL316988_p0;CHEMBL430466_p0;CHEMBL1972468_m1_p0;CHEMBL2303661_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102999_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102999_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102999_p0.sdf

Formula	C₁₉H₂₈Cl₂N₂
MW	355.35
InChIKey	SRRUPDPTTGLICG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.55
logP	4.8126
PSA	6.48
MR	104.591
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.89824
PM7_Total_Energy_ev	-3617.64105
PM7_Electronic_Energy_ev	-31587.17027
PM7_Dipole_Debye	5.608
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.48
PM7_LUMO_Energy_ev	-0.342
PM7_COSMO_Area_square_ang	350.06
PM7_COSMO_Volue_cubic_ang	451.91
PM7_Electron_Affinity_ev	0.342
PM7_Ionization_Energy_ev	8.48
PM7_Energy_Gap_ev	8.138
PM7_Global_Hardness_ev	4.069
PM7_Global_Softness_ev	0.2457606291472106
PM7_Chemical_Potential_ev	-4.411
PM7_Electronigativity_ev	4.411
PM7_Back_Donation_Energy_ev	-1.01725
PM7_Electrophilicity_ev	2.390872573113787
OPENEYE_Name	(1~{R},2~{R})-~{N}-[2-(3,4-dichlorophenyl)ethyl]-~{N}-methyl-2-pyrrolidin-1-yl-cyclohexanamine
SMILES	c1cc(c(cc1CCN(C2CCCCC2N3CCCC3)C)Cl)Cl
Canonical_SMILES	CN([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
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/t18-,19-/m1/s1
AuxInfo	1/0/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)/rA:51cCCCCCCCCCCCCCCCCCCCNNClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.0988,8.588,0;.2414,9.5284,0;1.5312,7.993,0;.5411,7.8194,0;1.2315,9.702,0;1.8814,8.9352,0;2.1289,3.8853,0;1.79,4.8261,0;;1.0015,0,0;1.488,3.1176,0;.8002,5.0011,0;-.3065,.9518,0;1.3133,.9518,0;.4981,3.2926,0;.1492,4.2352,0;-1.477,4.8315,0;.1968,6.8806,0;-.1475,5.9417,0;.5008,1.5426,0;-.4918,5.0028,0;1.5717,10.6423,0;2.8664,9.1079,0;-.5912,8.5016,0;-.0801,9.9112,0;1.8511,7.6088,0;2.4505,3.5024,0;2.5623,4.1347,0;2.2826,4.9118,0;1.7907,5.3261,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.3172,2.6477,0;1.9214,2.8683,0;.9723,5.4705,0;.3682,5.253,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.006,3.2041,0;-.2834,3.9846,0;-1.3913,4.3389,0;-1.5626,5.3242,0;-1.9696,4.7459,0;.6662,6.7084,0;-.2726,7.0527,0;.322,5.7695,0;-.6169,6.1138,0;
Duplicates	CHEMBL102999_p0;CHEMBL106437_p0;CHEMBL316988_p0;CHEMBL430466_p0;CHEMBL1972468_m1_p0;CHEMBL2303661_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102999_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102999_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102999_p0.sdf