CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109268_s0_p0 (9950)

Formula C₁₈H₂₈N₂

MW 272.43

InChIKey OTEIKDZGZUYQLL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 1

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 0

XLogP3 0

XLogP 3.73

logP 3.7719

PSA 15.27

MR 90.7047

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.22725

PM7_Total_Energy_ev -2961.69925

PM7_Electronic_Energy_ev -24528.06806

PM7_Dipole_Debye 0.7114

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.905

PM7_LUMO_Energy_ev 0.597

PM7_COSMO_Area_square_ang 318.59

PM7_COSMO_Volue_cubic_ang 373.3

PM7_Electron_Affinity_ev -0.597

PM7_Ionization_Energy_ev 7.905

PM7_Energy_Gap_ev 8.502

PM7_Global_Hardness_ev 4.251

PM7_Global_Softness_ev 0.2352387673488591

PM7_Chemical_Potential_ev -3.654

PM7_Electronigativity_ev 3.654

PM7_Back_Donation_Energy_ev -1.06275

PM7_Electrophilicity_ev 1.5704206069160198

OPENEYE_Name (8~{S})-~{N},~{N}-dipropyl-2,3,6,7,8,9-hexahydro-1~{H}-benzo[g]indol-8-amine

SMILES c1cc2c(c3c1CCC(C3)N(CCC)CCC)NCC2

Canonical_SMILES CCCN([C@H]1CCc2c(C1)c1NCCc1cc2)CCC

InChI 1/C18H28N2/c1-3-11-20(12-4-2)16-8-7-14-5-6-15-9-10-19-18(15)17(14)13-16/h5-6,16,19H,3-4,7-13H2,1-2H3

InChI_3D 1S/C18H28N2/c1-3-11-20(12-4-2)16-8-7-14-5-6-15-9-10-19-18(15)17(14)13-16/h5-6,16,19H,3-4,7-13H2,1-2H3/t16-/m0/s1

AuxInfo 1/0/N:13,14,15,16,1,2,7,10,8,11,17,18,9,3,4,12,5,6,19,20/E:(1,2)(3,4)(11,12)/rA:48cCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s3;s4;s5;s7;s8;s9s10;;;s13;s14;s15;s16;s6s11;s12s17s18;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;/rC:2.6038,-.4989,0;3.4748,.0022,0;1.7371,0,0;3.4726,1.0054,0;1.7358,1.0056,0;2.6012,1.5124,0;.8679,-.4978,0;4.224,1.6775,0;.8679,1.5134,0;;3.817,2.5999,0;0,1.0056,0;-3.6556,2.9928,0;-2.7434,-2.1227,0;-3.0114,2.228,0;-2.4032,-1.1823,0;-2.3671,1.4632,0;-2.063,-.242,0;2.814,2.4976,0;-1.7228,.6984,0;2.6037,-.9989,0;3.9079,-.2477,0;1.1888,-.8813,0;.5468,-.8811,0;4.6578,1.9261,0;4.5166,1.272,0;.5458,1.8958,0;1.19,1.8958,0;-.1701,-.4702,0;-.4925,.0864,0;3.7146,3.0893,0;4.293,2.7529,0;-.1728,1.4748,0;-3.2732,3.3149,0;-4.038,2.6707,0;-3.9777,3.3752,0;-3.2136,-1.9526,0;-2.2733,-2.2928,0;-2.9136,-2.5928,0;-3.3938,1.9059,0;-2.6289,2.5501,0;-1.9331,-1.3524,0;-2.8734,-1.0122,0;-2.7495,1.1411,0;-1.9847,1.7853,0;-1.5929,-.4121,0;-2.5332,-.0719,0;2.4806,2.8702,0;

Duplicates CHEMBL109268_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109268_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109268_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109268_s0_p0.sdf

Formula	C₁₈H₂₈N₂
MW	272.43
InChIKey	OTEIKDZGZUYQLL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	1
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	0
XLogP3	0
XLogP	3.73
logP	3.7719
PSA	15.27
MR	90.7047
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.22725
PM7_Total_Energy_ev	-2961.69925
PM7_Electronic_Energy_ev	-24528.06806
PM7_Dipole_Debye	0.7114
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.905
PM7_LUMO_Energy_ev	0.597
PM7_COSMO_Area_square_ang	318.59
PM7_COSMO_Volue_cubic_ang	373.3
PM7_Electron_Affinity_ev	-0.597
PM7_Ionization_Energy_ev	7.905
PM7_Energy_Gap_ev	8.502
PM7_Global_Hardness_ev	4.251
PM7_Global_Softness_ev	0.2352387673488591
PM7_Chemical_Potential_ev	-3.654
PM7_Electronigativity_ev	3.654
PM7_Back_Donation_Energy_ev	-1.06275
PM7_Electrophilicity_ev	1.5704206069160198
OPENEYE_Name	(8~{S})-~{N},~{N}-dipropyl-2,3,6,7,8,9-hexahydro-1~{H}-benzo[g]indol-8-amine
SMILES	c1cc2c(c3c1CCC(C3)N(CCC)CCC)NCC2
Canonical_SMILES	CCCN([C@H]1CCc2c(C1)c1NCCc1cc2)CCC
InChI	1/C18H28N2/c1-3-11-20(12-4-2)16-8-7-14-5-6-15-9-10-19-18(15)17(14)13-16/h5-6,16,19H,3-4,7-13H2,1-2H3
InChI_3D	1S/C18H28N2/c1-3-11-20(12-4-2)16-8-7-14-5-6-15-9-10-19-18(15)17(14)13-16/h5-6,16,19H,3-4,7-13H2,1-2H3/t16-/m0/s1
AuxInfo	1/0/N:13,14,15,16,1,2,7,10,8,11,17,18,9,3,4,12,5,6,19,20/E:(1,2)(3,4)(11,12)/rA:48cCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s3;s4;s5;s7;s8;s9s10;;;s13;s14;s15;s16;s6s11;s12s17s18;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;/rC:2.6038,-.4989,0;3.4748,.0022,0;1.7371,0,0;3.4726,1.0054,0;1.7358,1.0056,0;2.6012,1.5124,0;.8679,-.4978,0;4.224,1.6775,0;.8679,1.5134,0;;3.817,2.5999,0;0,1.0056,0;-3.6556,2.9928,0;-2.7434,-2.1227,0;-3.0114,2.228,0;-2.4032,-1.1823,0;-2.3671,1.4632,0;-2.063,-.242,0;2.814,2.4976,0;-1.7228,.6984,0;2.6037,-.9989,0;3.9079,-.2477,0;1.1888,-.8813,0;.5468,-.8811,0;4.6578,1.9261,0;4.5166,1.272,0;.5458,1.8958,0;1.19,1.8958,0;-.1701,-.4702,0;-.4925,.0864,0;3.7146,3.0893,0;4.293,2.7529,0;-.1728,1.4748,0;-3.2732,3.3149,0;-4.038,2.6707,0;-3.9777,3.3752,0;-3.2136,-1.9526,0;-2.2733,-2.2928,0;-2.9136,-2.5928,0;-3.3938,1.9059,0;-2.6289,2.5501,0;-1.9331,-1.3524,0;-2.8734,-1.0122,0;-2.7495,1.1411,0;-1.9847,1.7853,0;-1.5929,-.4121,0;-2.5332,-.0719,0;2.4806,2.8702,0;
Duplicates	CHEMBL109268_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109268_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109268_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109268_s0_p0.sdf