CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102951_s0_p7 (3060)

Formula C₁₂H₃₂N₇

MW 274.43

InChIKey QYNXGZZNVXHPLT-OWHKEENONA-Q

Entry_Date 2023-09-01

Net_Charge 3

Number_Atoms 51

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 50

Rotat_Bonds 14

Unbranched_Chain 13

Chiral_Centers 0

ONatoms 7

HB_Donor 5

HB_Acceptor 0

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP -0.95

logP 1.6668

PSA 144.75

MR 83.9824

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 531.35497

PM7_Total_Energy_ev -3186.51371

PM7_Electronic_Energy_ev -21877.28522

PM7_Dipole_Debye 1.25965

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -17.594

PM7_LUMO_Energy_ev -7.621

PM7_COSMO_Area_square_ang 376.31

PM7_COSMO_Volue_cubic_ang 384.88

PM7_Electron_Affinity_ev 7.621

PM7_Ionization_Energy_ev 17.594

PM7_Energy_Gap_ev 9.973

PM7_Global_Hardness_ev 4.9865

PM7_Global_Softness_ev 0.20054146194725758

PM7_Chemical_Potential_ev -12.6075

PM7_Electronigativity_ev 12.6075

PM7_Back_Donation_Energy_ev -1.246625

PM7_Electrophilicity_ev 15.937938057755941

OPENEYE_Name bis[5-[[amino(azaniumylidene)methyl]amino]pentyl]ammonium

SMILES C(=[NH2+])(N)NCCCCC[NH2+]CCCCCNC(=[NH2+])N

Canonical_SMILES NC(=[NH2])NCCCCC[NH2+]CCCCCNC(=[NH2])N

InChI 1/C12H29N7/c13-11(14)18-9-5-1-3-7-17-8-4-2-6-10-19-12(15)16/h17H,1-10H2,(H4,13,14,18)(H4,15,16,19)/p+3/fC12H32N7/h17-19H,13-16H2/q+3

InChI_3D 1S/C12H31N7/c13-11(14)18-9-5-1-3-7-17-8-4-2-6-10-19-12(15)16/h17-19H,1-10,13-16H2/p+1

AuxInfo 1/1/N:3,4,7,8,5,6,11,12,9,10,1,2,13,15,14,16,19,17,18/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16)(18,19)/gE:(1,2)/F:m/E:m/rA:51nCCCCCCCCCCCCN+N+NNNNN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s4;s5;s6;s7;s8;d1;d2;s1;s2;s1s9;s2s10;s11s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s16;s16;s17;s18;s19;s13;s14;s19;/rC:;5,12.1244,0;1,3.4641,0;4,8.6603,0;.5,2.5981,0;4.5,9.5263,0;1.5,4.3301,0;3.5,7.7942,0;0,1.7321,0;5,10.3923,0;2,5.1962,0;3,6.9282,0;1,0,0;4,12.1244,0;-.5,-.866,0;5.5,12.9904,0;-.5,.866,0;5.5,11.2583,0;2.5,6.0622,0;.567,3.7141,0;1.433,3.2141,0;4.433,8.4103,0;3.567,8.9103,0;.933,2.3481,0;.067,2.8481,0;4.067,9.7763,0;4.933,9.2763,0;1.067,4.5801,0;1.933,4.0801,0;3.933,7.5442,0;3.067,8.0442,0;.433,1.4821,0;-.433,1.9821,0;4.567,10.6423,0;5.433,10.1423,0;1.567,5.4462,0;2.433,4.9462,0;3.433,6.6782,0;2.567,7.1782,0;1.25,.433,0;3.75,11.6913,0;-.25,-1.299,0;-1,-.866,0;5.25,13.4234,0;6,12.9904,0;-1,.866,0;6,11.2583,0;2.067,6.3122,0;1.25,-.433,0;3.75,12.5574,0;2.933,5.8122,0;

Duplicates CHEMBL102951_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102951_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102951_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102951_s0_p7.sdf

Formula	C₁₂H₃₂N₇
MW	274.43
InChIKey	QYNXGZZNVXHPLT-OWHKEENONA-Q
Entry_Date	2023-09-01
Net_Charge	3
Number_Atoms	51
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	50
Rotat_Bonds	14
Unbranched_Chain	13
Chiral_Centers	0
ONatoms	7
HB_Donor	5
HB_Acceptor	0
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	-0.95
logP	1.6668
PSA	144.75
MR	83.9824
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	531.35497
PM7_Total_Energy_ev	-3186.51371
PM7_Electronic_Energy_ev	-21877.28522
PM7_Dipole_Debye	1.25965
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-17.594
PM7_LUMO_Energy_ev	-7.621
PM7_COSMO_Area_square_ang	376.31
PM7_COSMO_Volue_cubic_ang	384.88
PM7_Electron_Affinity_ev	7.621
PM7_Ionization_Energy_ev	17.594
PM7_Energy_Gap_ev	9.973
PM7_Global_Hardness_ev	4.9865
PM7_Global_Softness_ev	0.20054146194725758
PM7_Chemical_Potential_ev	-12.6075
PM7_Electronigativity_ev	12.6075
PM7_Back_Donation_Energy_ev	-1.246625
PM7_Electrophilicity_ev	15.937938057755941
OPENEYE_Name	bis[5-[[amino(azaniumylidene)methyl]amino]pentyl]ammonium
SMILES	C(=[NH2+])(N)NCCCCC[NH2+]CCCCCNC(=[NH2+])N
Canonical_SMILES	NC(=[NH2])NCCCCC[NH2+]CCCCCNC(=[NH2])N
InChI	1/C12H29N7/c13-11(14)18-9-5-1-3-7-17-8-4-2-6-10-19-12(15)16/h17H,1-10H2,(H4,13,14,18)(H4,15,16,19)/p+3/fC12H32N7/h17-19H,13-16H2/q+3
InChI_3D	1S/C12H31N7/c13-11(14)18-9-5-1-3-7-17-8-4-2-6-10-19-12(15)16/h17-19H,1-10,13-16H2/p+1
AuxInfo	1/1/N:3,4,7,8,5,6,11,12,9,10,1,2,13,15,14,16,19,17,18/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16)(18,19)/gE:(1,2)/F:m/E:m/rA:51nCCCCCCCCCCCCN+N+NNNNN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s4;s5;s6;s7;s8;d1;d2;s1;s2;s1s9;s2s10;s11s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s16;s16;s17;s18;s19;s13;s14;s19;/rC:;5,12.1244,0;1,3.4641,0;4,8.6603,0;.5,2.5981,0;4.5,9.5263,0;1.5,4.3301,0;3.5,7.7942,0;0,1.7321,0;5,10.3923,0;2,5.1962,0;3,6.9282,0;1,0,0;4,12.1244,0;-.5,-.866,0;5.5,12.9904,0;-.5,.866,0;5.5,11.2583,0;2.5,6.0622,0;.567,3.7141,0;1.433,3.2141,0;4.433,8.4103,0;3.567,8.9103,0;.933,2.3481,0;.067,2.8481,0;4.067,9.7763,0;4.933,9.2763,0;1.067,4.5801,0;1.933,4.0801,0;3.933,7.5442,0;3.067,8.0442,0;.433,1.4821,0;-.433,1.9821,0;4.567,10.6423,0;5.433,10.1423,0;1.567,5.4462,0;2.433,4.9462,0;3.433,6.6782,0;2.567,7.1782,0;1.25,.433,0;3.75,11.6913,0;-.25,-1.299,0;-1,-.866,0;5.25,13.4234,0;6,12.9904,0;-1,.866,0;6,11.2583,0;2.067,6.3122,0;1.25,-.433,0;3.75,12.5574,0;2.933,5.8122,0;
Duplicates	CHEMBL102951_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102951_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102951_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102951_s0_p7.sdf