CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103832_p7 (3944)

Formula C₁₅H₃₂N₂

MW 240.43

InChIKey HLQZGVFXXFVXIB-HVESYWDKNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 49

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 50

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 3.77

logP 1.7194

PSA 8.88

MR 81.6584

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 315.13188

PM7_Total_Energy_ev -2632.20792

PM7_Electronic_Energy_ev -21291.02254

PM7_Dipole_Debye 23.19552

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.539

PM7_LUMO_Energy_ev -7.079

PM7_COSMO_Area_square_ang 307.18

PM7_COSMO_Volue_cubic_ang 351.87

PM7_Electron_Affinity_ev 7.079

PM7_Ionization_Energy_ev 15.539

PM7_Energy_Gap_ev 8.46

PM7_Global_Hardness_ev 4.23

PM7_Global_Softness_ev 0.2364066193853428

PM7_Chemical_Potential_ev -11.309

PM7_Electronigativity_ev 11.309

PM7_Back_Donation_Energy_ev -1.0575

PM7_Electrophilicity_ev 15.117432742316785

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

SMILES C1CCC2(CC1)CC[NH+](CC2)CCC[NH+](C)C

Canonical_SMILES C[NH+](CCC[NH+]1CCC2(CC1)CCCCC2)C

InChI 1/C15H30N2/c1-16(2)11-6-12-17-13-9-15(10-14-17)7-4-3-5-8-15/h3-14H2,1-2H3/p+2/fC15H32N2/h16-17H/q+2

InChI_3D 1S/C15H30N2/c1-16(2)11-6-12-17-13-9-15(10-14-17)7-4-3-5-8-15/h3-14H2,1-2H3/p+2

AuxInfo 1/1/N:11,12,1,2,3,13,4,5,6,7,15,14,8,9,10,17,16/E:(1,2)(4,5)(7,8)(9,10)(13,14)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;;s6;s7;s4s5s6s7;;;;s13;s13;s8s9s14;s11s12s15;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;/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;-7.733,-1.8085,0;-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;.3843,.3198,0;.3814,-.3233,0;-.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;-7.3508,-1.4861,0;-8.1152,-2.1309,0;-8.0553,-1.4263,0;-8.175,-2.8354,0;-8.2349,-3.54,0;-7.5303,-3.5998,0;-5.2371,-1.6657,0;-5.8818,-.9012,0;-5.1174,-.2565,0;-4.4726,-1.0209,0;-6.0015,-2.3104,0;-6.6462,-1.546,0;-4.4137,.3273,0;-6.7659,-2.9551,0;

Duplicates CHEMBL103832_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103832_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103832_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103832_p7.sdf

Formula	C₁₅H₃₂N₂
MW	240.43
InChIKey	HLQZGVFXXFVXIB-HVESYWDKNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	49
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	50
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	3.77
logP	1.7194
PSA	8.88
MR	81.6584
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	315.13188
PM7_Total_Energy_ev	-2632.20792
PM7_Electronic_Energy_ev	-21291.02254
PM7_Dipole_Debye	23.19552
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.539
PM7_LUMO_Energy_ev	-7.079
PM7_COSMO_Area_square_ang	307.18
PM7_COSMO_Volue_cubic_ang	351.87
PM7_Electron_Affinity_ev	7.079
PM7_Ionization_Energy_ev	15.539
PM7_Energy_Gap_ev	8.46
PM7_Global_Hardness_ev	4.23
PM7_Global_Softness_ev	0.2364066193853428
PM7_Chemical_Potential_ev	-11.309
PM7_Electronigativity_ev	11.309
PM7_Back_Donation_Energy_ev	-1.0575
PM7_Electrophilicity_ev	15.117432742316785
OPENEYE_Name	3-(3-azoniaspiro[5.5]undecan-3-yl)propyl-dimethyl-ammonium
SMILES	C1CCC2(CC1)CC[NH+](CC2)CCC[NH+](C)C
Canonical_SMILES	C[NH+](CCC[NH+]1CCC2(CC1)CCCCC2)C
InChI	1/C15H30N2/c1-16(2)11-6-12-17-13-9-15(10-14-17)7-4-3-5-8-15/h3-14H2,1-2H3/p+2/fC15H32N2/h16-17H/q+2
InChI_3D	1S/C15H30N2/c1-16(2)11-6-12-17-13-9-15(10-14-17)7-4-3-5-8-15/h3-14H2,1-2H3/p+2
AuxInfo	1/1/N:11,12,1,2,3,13,4,5,6,7,15,14,8,9,10,17,16/E:(1,2)(4,5)(7,8)(9,10)(13,14)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;;s6;s7;s4s5s6s7;;;;s13;s13;s8s9s14;s11s12s15;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;/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;-7.733,-1.8085,0;-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;.3843,.3198,0;.3814,-.3233,0;-.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;-7.3508,-1.4861,0;-8.1152,-2.1309,0;-8.0553,-1.4263,0;-8.175,-2.8354,0;-8.2349,-3.54,0;-7.5303,-3.5998,0;-5.2371,-1.6657,0;-5.8818,-.9012,0;-5.1174,-.2565,0;-4.4726,-1.0209,0;-6.0015,-2.3104,0;-6.6462,-1.546,0;-4.4137,.3273,0;-6.7659,-2.9551,0;
Duplicates	CHEMBL103832_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103832_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103832_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103832_p7.sdf