CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5569_s0_p7 (2363)

Formula C₁₈H₄₄N₇

MW 358.59

InChIKey RONFGUROBZGJKP-FDZMKKAINA-Q

Entry_Date 2023-11-01

Net_Charge 3

Number_Atoms 69

Number_Heavy_Atoms 25

Number_Rings 0

Number_Bonds 68

Rotat_Bonds 20

Unbranched_Chain 19

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 2.01

logP 4.0074

PSA 144.75

MR 112.824

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 467.08803

PM7_Total_Energy_ev -4087.76456

PM7_Electronic_Energy_ev -31141.43291

PM7_Dipole_Debye 1.87401

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -16.642

PM7_LUMO_Energy_ev -6.413

PM7_COSMO_Area_square_ang 496.63

PM7_COSMO_Volue_cubic_ang 518.03

PM7_Electron_Affinity_ev 6.413

PM7_Ionization_Energy_ev 16.642

PM7_Energy_Gap_ev 10.229

PM7_Global_Hardness_ev 5.1145

PM7_Global_Softness_ev 0.19552253397204028

PM7_Chemical_Potential_ev -11.5275

PM7_Electronigativity_ev 11.5275

PM7_Back_Donation_Energy_ev -1.278625

PM7_Electrophilicity_ev 12.99083549222798

OPENEYE_Name bis[8-[[amino(azaniumylidene)methyl]amino]octyl]ammonium

SMILES C(=[NH2+])(N)NCCCCCCCC[NH2+]CCCCCCCCNC(=[NH2+])N

Canonical_SMILES NC(=[NH2])NCCCCCCCC[NH2+]CCCCCCCCNC(=[NH2])N

InChI 1/C18H41N7/c19-17(20)24-15-11-7-3-1-5-9-13-23-14-10-6-2-4-8-12-16-25-18(21)22/h23H,1-16H2,(H4,19,20,24)(H4,21,22,25)/p+3/fC18H44N7/h23-25H,19-22H2/q+3

InChI_3D 1S/C18H43N7/c19-17(20)24-15-11-7-3-1-5-9-13-23-14-10-6-2-4-8-12-16-25-18(21)22/h23-25H,1-16,19-22H2/p+1

AuxInfo 1/1/N:5,6,3,4,9,10,7,8,13,14,11,12,17,18,15,16,1,2,19,21,20,22,25,23,24/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20,21,22)(24,25)/gE:(1,2)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCN+N+NNNNN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;d1;d2;s1;s2;s1s15;s2s16;s17s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s22;s22;s23;s24;s25;s19;s20;s25;/rC:;-19,1.7321,0;-4.5,.866,0;-14.5,.866,0;-5.5,.866,0;-13.5,.866,0;-3.5,.866,0;-15.5,.866,0;-6.5,.866,0;-12.5,.866,0;-2.5,.866,0;-16.5,.866,0;-7.5,.866,0;-11.5,.866,0;-1.5,.866,0;-17.5,.866,0;-8.5,.866,0;-10.5,.866,0;1,0,0;-18.5,2.5981,0;-.5,-.866,0;-20,1.7321,0;-.5,.866,0;-18.5,.866,0;-9.5,.866,0;-4.5,.366,0;-4.5,1.366,0;-14.5,1.366,0;-14.5,.366,0;-5.5,1.366,0;-5.5,.366,0;-13.5,.366,0;-13.5,1.366,0;-3.5,.366,0;-3.5,1.366,0;-15.5,1.366,0;-15.5,.366,0;-6.5,1.366,0;-6.5,.366,0;-12.5,.366,0;-12.5,1.366,0;-2.5,.366,0;-2.5,1.366,0;-16.5,1.366,0;-16.5,.366,0;-7.5,1.366,0;-7.5,.366,0;-11.5,.366,0;-11.5,1.366,0;-1.5,.366,0;-1.5,1.366,0;-17.5,1.366,0;-17.5,.366,0;-8.5,1.366,0;-8.5,.366,0;-10.5,.366,0;-10.5,1.366,0;1.25,.433,0;-18,2.5981,0;-.25,-1.299,0;-1,-.866,0;-20.25,2.1651,0;-20.25,1.299,0;-.25,1.299,0;-18.75,.433,0;-9.5,1.366,0;1.25,-.433,0;-18.75,3.0311,0;-9.5,.366,0;

Duplicates ChEBI5569_s0_p7;ChEBI81837_m1_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5569_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5569_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5569_s0_p7.sdf

Formula	C₁₈H₄₄N₇
MW	358.59
InChIKey	RONFGUROBZGJKP-FDZMKKAINA-Q
Entry_Date	2023-11-01
Net_Charge	3
Number_Atoms	69
Number_Heavy_Atoms	25
Number_Rings	0
Number_Bonds	68
Rotat_Bonds	20
Unbranched_Chain	19
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	2.01
logP	4.0074
PSA	144.75
MR	112.824
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	467.08803
PM7_Total_Energy_ev	-4087.76456
PM7_Electronic_Energy_ev	-31141.43291
PM7_Dipole_Debye	1.87401
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-16.642
PM7_LUMO_Energy_ev	-6.413
PM7_COSMO_Area_square_ang	496.63
PM7_COSMO_Volue_cubic_ang	518.03
PM7_Electron_Affinity_ev	6.413
PM7_Ionization_Energy_ev	16.642
PM7_Energy_Gap_ev	10.229
PM7_Global_Hardness_ev	5.1145
PM7_Global_Softness_ev	0.19552253397204028
PM7_Chemical_Potential_ev	-11.5275
PM7_Electronigativity_ev	11.5275
PM7_Back_Donation_Energy_ev	-1.278625
PM7_Electrophilicity_ev	12.99083549222798
OPENEYE_Name	bis[8-[[amino(azaniumylidene)methyl]amino]octyl]ammonium
SMILES	C(=[NH2+])(N)NCCCCCCCC[NH2+]CCCCCCCCNC(=[NH2+])N
Canonical_SMILES	NC(=[NH2])NCCCCCCCC[NH2+]CCCCCCCCNC(=[NH2])N
InChI	1/C18H41N7/c19-17(20)24-15-11-7-3-1-5-9-13-23-14-10-6-2-4-8-12-16-25-18(21)22/h23H,1-16H2,(H4,19,20,24)(H4,21,22,25)/p+3/fC18H44N7/h23-25H,19-22H2/q+3
InChI_3D	1S/C18H43N7/c19-17(20)24-15-11-7-3-1-5-9-13-23-14-10-6-2-4-8-12-16-25-18(21)22/h23-25H,1-16,19-22H2/p+1
AuxInfo	1/1/N:5,6,3,4,9,10,7,8,13,14,11,12,17,18,15,16,1,2,19,21,20,22,25,23,24/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20,21,22)(24,25)/gE:(1,2)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCN+N+NNNNN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;d1;d2;s1;s2;s1s15;s2s16;s17s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s22;s22;s23;s24;s25;s19;s20;s25;/rC:;-19,1.7321,0;-4.5,.866,0;-14.5,.866,0;-5.5,.866,0;-13.5,.866,0;-3.5,.866,0;-15.5,.866,0;-6.5,.866,0;-12.5,.866,0;-2.5,.866,0;-16.5,.866,0;-7.5,.866,0;-11.5,.866,0;-1.5,.866,0;-17.5,.866,0;-8.5,.866,0;-10.5,.866,0;1,0,0;-18.5,2.5981,0;-.5,-.866,0;-20,1.7321,0;-.5,.866,0;-18.5,.866,0;-9.5,.866,0;-4.5,.366,0;-4.5,1.366,0;-14.5,1.366,0;-14.5,.366,0;-5.5,1.366,0;-5.5,.366,0;-13.5,.366,0;-13.5,1.366,0;-3.5,.366,0;-3.5,1.366,0;-15.5,1.366,0;-15.5,.366,0;-6.5,1.366,0;-6.5,.366,0;-12.5,.366,0;-12.5,1.366,0;-2.5,.366,0;-2.5,1.366,0;-16.5,1.366,0;-16.5,.366,0;-7.5,1.366,0;-7.5,.366,0;-11.5,.366,0;-11.5,1.366,0;-1.5,.366,0;-1.5,1.366,0;-17.5,1.366,0;-17.5,.366,0;-8.5,1.366,0;-8.5,.366,0;-10.5,.366,0;-10.5,1.366,0;1.25,.433,0;-18,2.5981,0;-.25,-1.299,0;-1,-.866,0;-20.25,2.1651,0;-20.25,1.299,0;-.25,1.299,0;-18.75,.433,0;-9.5,1.366,0;1.25,-.433,0;-18.75,3.0311,0;-9.5,.366,0;
Duplicates	ChEBI5569_s0_p7;ChEBI81837_m1_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5569_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5569_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5569_s0_p7.sdf