CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109974_p7 (10756)

Formula C₁₈H₃₆N₂

MW 280.5

InChIKey ZJCUFQDLVUIGQA-JTXIQCGUNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 56

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 6

Unbranched_Chain 4

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 4.2

logP 3.9247

PSA 8.88

MR 97.5854

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 332.04952

PM7_Total_Energy_ev -3053.9292

PM7_Electronic_Energy_ev -27768.63942

PM7_Dipole_Debye 3.10662

PM7_Point_Group C1

PM7_HOMO_Energy_ev -16.852

PM7_LUMO_Energy_ev -6.948

PM7_COSMO_Area_square_ang 341.84

PM7_COSMO_Volue_cubic_ang 406.65

PM7_Electron_Affinity_ev 6.948

PM7_Ionization_Energy_ev 16.852

PM7_Energy_Gap_ev 9.904

PM7_Global_Hardness_ev 4.952

PM7_Global_Softness_ev 0.20193861066235863

PM7_Chemical_Potential_ev -11.9

PM7_Electronigativity_ev 11.9

PM7_Back_Donation_Energy_ev -1.238

PM7_Electrophilicity_ev 14.298263327948304

OPENEYE_Name 3,7-dibutylspiro[3,7-diazoniabicyclo[3.3.1]nonane-9,1'-cyclobutane]

SMILES C1CC2(C1)C3C[NH+](CC2C[NH+](C3)CCCC)CCCC

Canonical_SMILES CCCC[N@@H+]1C[C@H]2C[N@@H+](C[C@@H](C1)C12CCC1)CCCC

InChI 1/C18H34N2/c1-3-5-10-19-12-16-14-20(11-6-4-2)15-17(13-19)18(16)8-7-9-18/h16-17H,3-15H2,1-2H3/p+2/fC18H36N2/h19-20H/q+2

InChI_3D 1S/C18H34N2/c1-3-5-10-19-12-16-14-20(11-6-4-2)15-17(13-19)18(16)8-7-9-18/h16-17H,3-15H2,1-2H3/p+2/t16-,17+

AuxInfo 1/1/N:11,12,13,14,15,16,1,2,3,17,18,4,6,5,7,8,9,10,19,20/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13,14,15)(16,17)(19,20)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s4s5;s6s7;s2s3s8s9;;;s11;s12;s13;s14;s15;s16;s4s6s17;s5s7s18;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;/rC:-.8455,3.6674,0;-1.5609,2.9571,0;-.1351,2.952,0;-.4972,.8676,0;-2.2376,.8727,0;.5074,.8676,0;-1.233,.8727,0;-1.3649,1.3699,0;-.3602,1.3699,0;-.8505,2.2417,0;3.624,-3.0707,0;-5.3909,-3.0339,0;2.8611,-2.4242,0;-4.6224,-2.3941,0;2.0981,-1.7778,0;-3.8538,-1.7543,0;1.3352,-1.1313,0;-3.0853,-1.1145,0;;-1.7403,.0051,0;-1.1978,4.0222,0;-.4907,4.0197,0;-1.9157,2.6048,0;-1.9132,3.3119,0;.2197,3.3043,0;.2172,2.5972,0;-.4095,1.3598,0;-.0046,.9532,0;-2.6716,.6244,0;-2.4855,1.3069,0;.7586,1.2999,0;.9394,.6158,0;-1.7249,.9623,0;-1.317,1.3656,0;-1.7158,1.7261,0;-.0044,1.7212,0;3.9472,-2.6892,0;3.3008,-3.4521,0;4.0055,-3.3939,0;-5.7108,-2.6496,0;-5.0711,-3.4181,0;-5.7752,-3.3537,0;2.5378,-2.8057,0;3.1843,-2.0427,0;-4.9423,-2.0098,0;-4.3025,-2.7784,0;1.7749,-2.1592,0;2.4213,-1.3963,0;-4.1737,-1.37,0;-3.5339,-2.1386,0;1.0119,-1.5128,0;1.6584,-.7498,0;-2.7654,-1.4988,0;-3.4052,-.7302,0;-.3843,-.3199,0;-1.3588,-.3181,0;

Duplicates CHEMBL109974_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109974_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109974_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109974_p7.sdf

Formula	C₁₈H₃₆N₂
MW	280.5
InChIKey	ZJCUFQDLVUIGQA-JTXIQCGUNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	56
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	6
Unbranched_Chain	4
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	4.2
logP	3.9247
PSA	8.88
MR	97.5854
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	332.04952
PM7_Total_Energy_ev	-3053.9292
PM7_Electronic_Energy_ev	-27768.63942
PM7_Dipole_Debye	3.10662
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-16.852
PM7_LUMO_Energy_ev	-6.948
PM7_COSMO_Area_square_ang	341.84
PM7_COSMO_Volue_cubic_ang	406.65
PM7_Electron_Affinity_ev	6.948
PM7_Ionization_Energy_ev	16.852
PM7_Energy_Gap_ev	9.904
PM7_Global_Hardness_ev	4.952
PM7_Global_Softness_ev	0.20193861066235863
PM7_Chemical_Potential_ev	-11.9
PM7_Electronigativity_ev	11.9
PM7_Back_Donation_Energy_ev	-1.238
PM7_Electrophilicity_ev	14.298263327948304
OPENEYE_Name	3,7-dibutylspiro[3,7-diazoniabicyclo[3.3.1]nonane-9,1'-cyclobutane]
SMILES	C1CC2(C1)C3C[NH+](CC2C[NH+](C3)CCCC)CCCC
Canonical_SMILES	CCCC[N@@H+]1C[C@H]2C[N@@H+](C[C@@H](C1)C12CCC1)CCCC
InChI	1/C18H34N2/c1-3-5-10-19-12-16-14-20(11-6-4-2)15-17(13-19)18(16)8-7-9-18/h16-17H,3-15H2,1-2H3/p+2/fC18H36N2/h19-20H/q+2
InChI_3D	1S/C18H34N2/c1-3-5-10-19-12-16-14-20(11-6-4-2)15-17(13-19)18(16)8-7-9-18/h16-17H,3-15H2,1-2H3/p+2/t16-,17+
AuxInfo	1/1/N:11,12,13,14,15,16,1,2,3,17,18,4,6,5,7,8,9,10,19,20/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13,14,15)(16,17)(19,20)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s4s5;s6s7;s2s3s8s9;;;s11;s12;s13;s14;s15;s16;s4s6s17;s5s7s18;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;/rC:-.8455,3.6674,0;-1.5609,2.9571,0;-.1351,2.952,0;-.4972,.8676,0;-2.2376,.8727,0;.5074,.8676,0;-1.233,.8727,0;-1.3649,1.3699,0;-.3602,1.3699,0;-.8505,2.2417,0;3.624,-3.0707,0;-5.3909,-3.0339,0;2.8611,-2.4242,0;-4.6224,-2.3941,0;2.0981,-1.7778,0;-3.8538,-1.7543,0;1.3352,-1.1313,0;-3.0853,-1.1145,0;;-1.7403,.0051,0;-1.1978,4.0222,0;-.4907,4.0197,0;-1.9157,2.6048,0;-1.9132,3.3119,0;.2197,3.3043,0;.2172,2.5972,0;-.4095,1.3598,0;-.0046,.9532,0;-2.6716,.6244,0;-2.4855,1.3069,0;.7586,1.2999,0;.9394,.6158,0;-1.7249,.9623,0;-1.317,1.3656,0;-1.7158,1.7261,0;-.0044,1.7212,0;3.9472,-2.6892,0;3.3008,-3.4521,0;4.0055,-3.3939,0;-5.7108,-2.6496,0;-5.0711,-3.4181,0;-5.7752,-3.3537,0;2.5378,-2.8057,0;3.1843,-2.0427,0;-4.9423,-2.0098,0;-4.3025,-2.7784,0;1.7749,-2.1592,0;2.4213,-1.3963,0;-4.1737,-1.37,0;-3.5339,-2.1386,0;1.0119,-1.5128,0;1.6584,-.7498,0;-2.7654,-1.4988,0;-3.4052,-.7302,0;-.3843,-.3199,0;-1.3588,-.3181,0;
Duplicates	CHEMBL109974_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109974_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109974_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109974_p7.sdf