CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112277_s0_p7 (13445)

Formula C₁₇H₃₂N₂

MW 264.45

InChIKey MCPTUNSSWLWTGC-MYVSDEIDNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 51

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 3

Unbranched_Chain 1

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 3.15

logP 1.5737

PSA 8.88

MR 87.3424

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 322.91553

PM7_Total_Energy_ev -2877.99827

PM7_Electronic_Energy_ev -25254.46889

PM7_Dipole_Debye 18.45348

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.835

PM7_LUMO_Energy_ev -6.945

PM7_COSMO_Area_square_ang 304.01

PM7_COSMO_Volue_cubic_ang 364.83

PM7_Electron_Affinity_ev 6.945

PM7_Ionization_Energy_ev 15.835

PM7_Energy_Gap_ev 8.89

PM7_Global_Hardness_ev 4.445

PM7_Global_Softness_ev 0.2249718785151856

PM7_Chemical_Potential_ev -11.39

PM7_Electronigativity_ev 11.39

PM7_Back_Donation_Energy_ev -1.11125

PM7_Electrophilicity_ev 14.593037120359956

OPENEYE_Name [(1~{S},3~{R})-1-(1-adamantyl)pyrrolidin-1-ium-3-yl]methyl-dimethyl-ammonium

SMILES C1C[NH+](CC1C[NH+](C)C)C23CC4CC(C2)CC(C4)C3

Canonical_SMILES C[NH+](C[C@H]1CC[N@@H+](C1)[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)C

InChI 1/C17H30N2/c1-18(2)11-13-3-4-19(12-13)17-8-14-5-15(9-17)7-16(6-14)10-17/h13-16H,3-12H2,1-2H3/p+2/fC17H32N2/h18-19H/q+2

InChI_3D 1S/C17H30N2/c1-18(2)11-13-3-4-19(12-13)17-8-14-5-15(9-17)7-16(6-14)10-17/h13-16H,3-12H2,1-2H3/p+2/t13-,14-,15+,16-,17-/m1/s1

AuxInfo 1/1/N:15,16,1,8,2,3,4,5,6,7,17,9,13,10,11,12,14,19,18/E:(1,2)(5,6,7)(8,9,10)(14,15,16)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;;s2s3s5;s2s4s6;s3s4s7;s1s9;s5s6s7;;;s13;s8s9s14;s15s16s17;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s18;s19;/rC:;-.9553,5.7385,0;-2.5117,4.3898,0;-1.8616,4.0991,0;-.7402,3.9771,0;-.2126,3.7394,0;-1.6673,2.4515,0;-.3065,.9518,0;1.3133,.9518,0;-1.5197,4.7901,0;-.9456,4.5002,0;-2.4079,3.2402,0;1.0015,0,0;-.673,2.8406,0;1.7063,-2.84,0;.6065,-3.7291,0;.8172,-1.7403,0;.5008,1.5426,0;.7118,-2.7347,0;.0518,-.4973,0;-.4893,-.1031,0;-1.2743,6.1235,0;-.4856,5.9099,0;-3.0029,4.2964,0;-2.6527,4.8695,0;-2.3473,4.218,0;-1.9047,4.5973,0;-.4927,4.4115,0;-.2533,3.8634,0;.1071,4.1238,0;.2046,3.4639,0;-1.4276,2.0127,0;-2.0722,2.1582,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-1.8451,5.1697,0;-.4826,4.6891,0;-2.864,3.0354,0;1.4904,-.1047,0;1.7589,-2.3428,0;1.6536,-3.3373,0;2.2035,-2.8927,0;1.1037,-3.7818,0;.1093,-3.6765,0;.5539,-4.2264,0;1.3144,-1.7929,0;.32,-1.6876,0;.835,1.9145,0;.2146,-2.682,0;

Duplicates CHEMBL112277_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112277_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112277_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112277_s0_p7.sdf

Formula	C₁₇H₃₂N₂
MW	264.45
InChIKey	MCPTUNSSWLWTGC-MYVSDEIDNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	51
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	3
Unbranched_Chain	1
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	3.15
logP	1.5737
PSA	8.88
MR	87.3424
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	322.91553
PM7_Total_Energy_ev	-2877.99827
PM7_Electronic_Energy_ev	-25254.46889
PM7_Dipole_Debye	18.45348
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.835
PM7_LUMO_Energy_ev	-6.945
PM7_COSMO_Area_square_ang	304.01
PM7_COSMO_Volue_cubic_ang	364.83
PM7_Electron_Affinity_ev	6.945
PM7_Ionization_Energy_ev	15.835
PM7_Energy_Gap_ev	8.89
PM7_Global_Hardness_ev	4.445
PM7_Global_Softness_ev	0.2249718785151856
PM7_Chemical_Potential_ev	-11.39
PM7_Electronigativity_ev	11.39
PM7_Back_Donation_Energy_ev	-1.11125
PM7_Electrophilicity_ev	14.593037120359956
OPENEYE_Name	[(1~{S},3~{R})-1-(1-adamantyl)pyrrolidin-1-ium-3-yl]methyl-dimethyl-ammonium
SMILES	C1C[NH+](CC1C[NH+](C)C)C23CC4CC(C2)CC(C4)C3
Canonical_SMILES	C[NH+](C[C@H]1CC[N@@H+](C1)[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)C
InChI	1/C17H30N2/c1-18(2)11-13-3-4-19(12-13)17-8-14-5-15(9-17)7-16(6-14)10-17/h13-16H,3-12H2,1-2H3/p+2/fC17H32N2/h18-19H/q+2
InChI_3D	1S/C17H30N2/c1-18(2)11-13-3-4-19(12-13)17-8-14-5-15(9-17)7-16(6-14)10-17/h13-16H,3-12H2,1-2H3/p+2/t13-,14-,15+,16-,17-/m1/s1
AuxInfo	1/1/N:15,16,1,8,2,3,4,5,6,7,17,9,13,10,11,12,14,19,18/E:(1,2)(5,6,7)(8,9,10)(14,15,16)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;;s2s3s5;s2s4s6;s3s4s7;s1s9;s5s6s7;;;s13;s8s9s14;s15s16s17;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s18;s19;/rC:;-.9553,5.7385,0;-2.5117,4.3898,0;-1.8616,4.0991,0;-.7402,3.9771,0;-.2126,3.7394,0;-1.6673,2.4515,0;-.3065,.9518,0;1.3133,.9518,0;-1.5197,4.7901,0;-.9456,4.5002,0;-2.4079,3.2402,0;1.0015,0,0;-.673,2.8406,0;1.7063,-2.84,0;.6065,-3.7291,0;.8172,-1.7403,0;.5008,1.5426,0;.7118,-2.7347,0;.0518,-.4973,0;-.4893,-.1031,0;-1.2743,6.1235,0;-.4856,5.9099,0;-3.0029,4.2964,0;-2.6527,4.8695,0;-2.3473,4.218,0;-1.9047,4.5973,0;-.4927,4.4115,0;-.2533,3.8634,0;.1071,4.1238,0;.2046,3.4639,0;-1.4276,2.0127,0;-2.0722,2.1582,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-1.8451,5.1697,0;-.4826,4.6891,0;-2.864,3.0354,0;1.4904,-.1047,0;1.7589,-2.3428,0;1.6536,-3.3373,0;2.2035,-2.8927,0;1.1037,-3.7818,0;.1093,-3.6765,0;.5539,-4.2264,0;1.3144,-1.7929,0;.32,-1.6876,0;.835,1.9145,0;.2146,-2.682,0;
Duplicates	CHEMBL112277_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112277_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112277_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112277_s0_p7.sdf