CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102239_p7 (2391)

Formula C₁₆H₃₄N₂

MW 254.46

InChIKey FMMRMWJPNUTOMH-ZDVBIKCBNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 52

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

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 4.02

logP 1.9654

PSA 8.88

MR 86.4654

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 308.30257

PM7_Total_Energy_ev -2782.23318

PM7_Electronic_Energy_ev -23131.92854

PM7_Dipole_Debye 26.30548

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.226

PM7_LUMO_Energy_ev -7.069

PM7_COSMO_Area_square_ang 325.47

PM7_COSMO_Volue_cubic_ang 375.53

PM7_Electron_Affinity_ev 7.069

PM7_Ionization_Energy_ev 15.226

PM7_Energy_Gap_ev 8.157

PM7_Global_Hardness_ev 4.0785

PM7_Global_Softness_ev 0.245188181929631

PM7_Chemical_Potential_ev -11.1475

PM7_Electronigativity_ev 11.1475

PM7_Back_Donation_Energy_ev -1.019625

PM7_Electrophilicity_ev 15.234370019615055

OPENEYE_Name dimethyl-[3-(9-methyl-3-azoniaspiro[5.5]undecan-3-yl)propyl]ammonium

SMILES C1CC2(CCC1C)CC[NH+](CC2)CCC[NH+](C)C

Canonical_SMILES C[NH+](CCC[N@@H+]1CC[C@]2(CC1)CC[C@H](CC2)C)C

InChI 1/C16H32N2/c1-15-5-7-16(8-6-15)9-13-18(14-10-16)12-4-11-17(2)3/h15H,4-14H2,1-3H3/p+2/fC16H34N2/h17-18H/q+2

InChI_3D 1S/C16H32N2/c1-15-5-7-16(8-6-15)9-13-18(14-10-16)12-4-11-17(2)3/h15H,4-14H2,1-3H3/p+2

AuxInfo 1/1/N:11,12,13,14,1,2,3,4,5,6,16,15,7,8,9,10,18,17/E:(2,3)(5,6)(7,8)(9,10)(13,14)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;s5;s6;s1s2;s3s4s5s6;s9;;;;s14;s14;s7s8s15;s12s13s16;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;/rC:-.5075,-.8672,0;-.4999,.8724,0;-1.5075,-.864,0;-1.5075,.8776,0;-2.5125,-.864,0;-2.5125,.8816,0;-3.5227,-.864,0;-3.5227,.8816,0;;-2.0075,.0084,0;1.3452,1.1193,0;-6.4435,-3.3373,0;-7.8527,-3.2176,0;-5.5594,-1.2835,0;-4.795,-.6387,0;-6.3238,-1.9282,0;-4.0306,.006,0;-7.0882,-2.5729,0;-.0385,-1.0406,0;-.5963,-1.3592,0;-.5845,1.3652,0;-.0294,1.0416,0;-1.4222,-1.3567,0;-1.9779,-1.0335,0;-1.9772,1.0489,0;-1.4192,1.3697,0;-2.0428,-1.0354,0;-2.5995,-1.3564,0;-2.5994,1.374,0;-2.0427,1.0528,0;-3.4351,-1.3563,0;-3.992,-1.0365,0;-3.9923,1.0532,0;-3.4355,1.3739,0;.3814,-.3233,0;1.0254,1.5037,0;1.665,.735,0;1.7296,1.4391,0;-6.0613,-3.015,0;-6.8257,-3.6597,0;-6.1212,-3.7195,0;-7.5303,-3.5998,0;-8.175,-2.8354,0;-8.2349,-3.54,0;-5.2371,-1.6657,0;-5.8818,-.9013,0;-5.1174,-.2565,0;-4.4726,-1.0209,0;-6.0015,-2.3104,0;-6.6462,-1.546,0;-4.4137,.3273,0;-7.4106,-2.1907,0;

Duplicates CHEMBL102239_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102239_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102239_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102239_p7.sdf

Formula	C₁₆H₃₄N₂
MW	254.46
InChIKey	FMMRMWJPNUTOMH-ZDVBIKCBNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	52
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
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	4.02
logP	1.9654
PSA	8.88
MR	86.4654
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	308.30257
PM7_Total_Energy_ev	-2782.23318
PM7_Electronic_Energy_ev	-23131.92854
PM7_Dipole_Debye	26.30548
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.226
PM7_LUMO_Energy_ev	-7.069
PM7_COSMO_Area_square_ang	325.47
PM7_COSMO_Volue_cubic_ang	375.53
PM7_Electron_Affinity_ev	7.069
PM7_Ionization_Energy_ev	15.226
PM7_Energy_Gap_ev	8.157
PM7_Global_Hardness_ev	4.0785
PM7_Global_Softness_ev	0.245188181929631
PM7_Chemical_Potential_ev	-11.1475
PM7_Electronigativity_ev	11.1475
PM7_Back_Donation_Energy_ev	-1.019625
PM7_Electrophilicity_ev	15.234370019615055
OPENEYE_Name	dimethyl-[3-(9-methyl-3-azoniaspiro[5.5]undecan-3-yl)propyl]ammonium
SMILES	C1CC2(CCC1C)CC[NH+](CC2)CCC[NH+](C)C
Canonical_SMILES	C[NH+](CCC[N@@H+]1CC[C@]2(CC1)CC[C@H](CC2)C)C
InChI	1/C16H32N2/c1-15-5-7-16(8-6-15)9-13-18(14-10-16)12-4-11-17(2)3/h15H,4-14H2,1-3H3/p+2/fC16H34N2/h17-18H/q+2
InChI_3D	1S/C16H32N2/c1-15-5-7-16(8-6-15)9-13-18(14-10-16)12-4-11-17(2)3/h15H,4-14H2,1-3H3/p+2
AuxInfo	1/1/N:11,12,13,14,1,2,3,4,5,6,16,15,7,8,9,10,18,17/E:(2,3)(5,6)(7,8)(9,10)(13,14)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;s5;s6;s1s2;s3s4s5s6;s9;;;;s14;s14;s7s8s15;s12s13s16;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;/rC:-.5075,-.8672,0;-.4999,.8724,0;-1.5075,-.864,0;-1.5075,.8776,0;-2.5125,-.864,0;-2.5125,.8816,0;-3.5227,-.864,0;-3.5227,.8816,0;;-2.0075,.0084,0;1.3452,1.1193,0;-6.4435,-3.3373,0;-7.8527,-3.2176,0;-5.5594,-1.2835,0;-4.795,-.6387,0;-6.3238,-1.9282,0;-4.0306,.006,0;-7.0882,-2.5729,0;-.0385,-1.0406,0;-.5963,-1.3592,0;-.5845,1.3652,0;-.0294,1.0416,0;-1.4222,-1.3567,0;-1.9779,-1.0335,0;-1.9772,1.0489,0;-1.4192,1.3697,0;-2.0428,-1.0354,0;-2.5995,-1.3564,0;-2.5994,1.374,0;-2.0427,1.0528,0;-3.4351,-1.3563,0;-3.992,-1.0365,0;-3.9923,1.0532,0;-3.4355,1.3739,0;.3814,-.3233,0;1.0254,1.5037,0;1.665,.735,0;1.7296,1.4391,0;-6.0613,-3.015,0;-6.8257,-3.6597,0;-6.1212,-3.7195,0;-7.5303,-3.5998,0;-8.175,-2.8354,0;-8.2349,-3.54,0;-5.2371,-1.6657,0;-5.8818,-.9013,0;-5.1174,-.2565,0;-4.4726,-1.0209,0;-6.0015,-2.3104,0;-6.6462,-1.546,0;-4.4137,.3273,0;-7.4106,-2.1907,0;
Duplicates	CHEMBL102239_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102239_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102239_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102239_p7.sdf