CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109268_s0_p7 (9951)

Formula C₁₈H₂₉N₂

MW 273.44

InChIKey OTEIKDZGZUYQLL-MNOQEJRRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.73

logP 2.3548

PSA 16.47

MR 91.9624

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 130.7187

PM7_Total_Energy_ev -2969.40513

PM7_Electronic_Energy_ev -24890.91883

PM7_Dipole_Debye 9.76178

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.586

PM7_LUMO_Energy_ev -3.39

PM7_COSMO_Area_square_ang 319.04

PM7_COSMO_Volue_cubic_ang 374.54

PM7_Electron_Affinity_ev 3.39

PM7_Ionization_Energy_ev 10.586

PM7_Energy_Gap_ev 7.196

PM7_Global_Hardness_ev 3.598

PM7_Global_Softness_ev 0.27793218454697055

PM7_Chemical_Potential_ev -6.988

PM7_Electronigativity_ev 6.988

PM7_Back_Donation_Energy_ev -0.8995

PM7_Electrophilicity_ev 6.78601222901612

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

SMILES c1cc2c(c3c1CCC(C3)[NH+](CCC)CCC)NCC2

Canonical_SMILES CCC[NH+]([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/p+1/fC18H29N2/h20H/q+1

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/p+1/t16-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/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;-1.5111,3.7835,0;-2.7779,-.5055,0;-1.3356,2.799,0;-2.9534,.479,0;-1.16,1.8145,0;-1.9689,.6545,0;2.814,2.4976,0;-.9845,.8301,0;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;-2.0033,3.6957,0;-1.0189,3.8712,0;-1.5989,4.2757,0;-2.2856,-.4177,0;-3.2701,-.5933,0;-2.6901,-.9977,0;-.8433,2.8868,0;-1.8278,2.7112,0;-3.0412,.9712,0;-3.4456,.3912,0;-.6678,1.9023,0;-1.6523,1.7268,0;-2.0567,1.1467,0;-1.8812,.1623,0;2.4806,2.8702,0;-.8967,.3378,0;

Duplicates CHEMBL109268_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109268_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109268_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109268_s0_p7.sdf

Formula	C₁₈H₂₉N₂
MW	273.44
InChIKey	OTEIKDZGZUYQLL-MNOQEJRRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.73
logP	2.3548
PSA	16.47
MR	91.9624
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	130.7187
PM7_Total_Energy_ev	-2969.40513
PM7_Electronic_Energy_ev	-24890.91883
PM7_Dipole_Debye	9.76178
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.586
PM7_LUMO_Energy_ev	-3.39
PM7_COSMO_Area_square_ang	319.04
PM7_COSMO_Volue_cubic_ang	374.54
PM7_Electron_Affinity_ev	3.39
PM7_Ionization_Energy_ev	10.586
PM7_Energy_Gap_ev	7.196
PM7_Global_Hardness_ev	3.598
PM7_Global_Softness_ev	0.27793218454697055
PM7_Chemical_Potential_ev	-6.988
PM7_Electronigativity_ev	6.988
PM7_Back_Donation_Energy_ev	-0.8995
PM7_Electrophilicity_ev	6.78601222901612
OPENEYE_Name	[(8~{S})-2,3,6,7,8,9-hexahydro-1~{H}-benzo[g]indol-8-yl]-dipropyl-ammonium
SMILES	c1cc2c(c3c1CCC(C3)[NH+](CCC)CCC)NCC2
Canonical_SMILES	CCC[NH+]([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/p+1/fC18H29N2/h20H/q+1
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/p+1/t16-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/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;-1.5111,3.7835,0;-2.7779,-.5055,0;-1.3356,2.799,0;-2.9534,.479,0;-1.16,1.8145,0;-1.9689,.6545,0;2.814,2.4976,0;-.9845,.8301,0;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;-2.0033,3.6957,0;-1.0189,3.8712,0;-1.5989,4.2757,0;-2.2856,-.4177,0;-3.2701,-.5933,0;-2.6901,-.9977,0;-.8433,2.8868,0;-1.8278,2.7112,0;-3.0412,.9712,0;-3.4456,.3912,0;-.6678,1.9023,0;-1.6523,1.7268,0;-2.0567,1.1467,0;-1.8812,.1623,0;2.4806,2.8702,0;-.8967,.3378,0;
Duplicates	CHEMBL109268_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109268_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109268_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109268_s0_p7.sdf