CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103941_s0_p7 (4063)

Formula C₁₆H₄₀N₇

MW 330.54

InChIKey QMMDXZGIATZULS-PQGJAHPHNA-Q

Entry_Date 2023-09-01

Net_Charge 3

Number_Atoms 63

Number_Heavy_Atoms 23

Number_Rings 0

Number_Bonds 62

Rotat_Bonds 18

Unbranched_Chain 17

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 1.02

logP 3.2272

PSA 144.75

MR 103.21

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 487.93464

PM7_Total_Energy_ev -3787.36593

PM7_Electronic_Energy_ev -28323.99841

PM7_Dipole_Debye 4.668

PM7_Point_Group C1

PM7_HOMO_Energy_ev -16.94

PM7_LUMO_Energy_ev -6.727

PM7_COSMO_Area_square_ang 454.33

PM7_COSMO_Volue_cubic_ang 473.05

PM7_Electron_Affinity_ev 6.727

PM7_Ionization_Energy_ev 16.94

PM7_Energy_Gap_ev 10.213

PM7_Global_Hardness_ev 5.1065

PM7_Global_Softness_ev 0.19582884558895525

PM7_Chemical_Potential_ev -11.8335

PM7_Electronigativity_ev 11.8335

PM7_Back_Donation_Energy_ev -1.276625

PM7_Electrophilicity_ev 13.71112525702536

OPENEYE_Name bis[7-[[amino(azaniumylidene)methyl]amino]heptyl]ammonium

SMILES C(=[NH2+])(N)NCCCCCCC[NH2+]CCCCCCCNC(=[NH2+])N

Canonical_SMILES NC(=[NH2])NCCCCCCC[NH2+]CCCCCCCNC(=[NH2])N

InChI 1/C16H37N7/c17-15(18)22-13-9-5-1-3-7-11-21-12-8-4-2-6-10-14-23-16(19)20/h21H,1-14H2,(H4,17,18,22)(H4,19,20,23)/p+3/fC16H40N7/h21-23H,17-20H2/q+3

InChI_3D 1S/C16H39N7/c17-15(18)22-13-9-5-1-3-7-11-21-12-8-4-2-6-10-14-23-16(19)20/h21-23H,1-14,17-20H2/p+1

AuxInfo 1/1/N:3,4,7,8,5,6,11,12,9,10,15,16,13,14,1,2,17,19,18,20,23,21,22/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18,19,20)(22,23)/gE:(1,2)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCN+N+NNNNN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;d1;d2;s1;s2;s1s13;s2s14;s15s16;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;s18;s19;s19;s20;s20;s21;s22;s23;s17;s18;s23;/rC:;-17,1.7321,0;-4.5,.866,0;-12.5,.866,0;-3.5,.866,0;-13.5,.866,0;-5.5,.866,0;-11.5,.866,0;-2.5,.866,0;-14.5,.866,0;-6.5,.866,0;-10.5,.866,0;-1.5,.866,0;-15.5,.866,0;-7.5,.866,0;-9.5,.866,0;1,0,0;-16.5,2.5981,0;-.5,-.866,0;-18,1.7321,0;-.5,.866,0;-16.5,.866,0;-8.5,.866,0;-4.5,1.366,0;-4.5,.366,0;-12.5,.366,0;-12.5,1.366,0;-3.5,.366,0;-3.5,1.366,0;-13.5,1.366,0;-13.5,.366,0;-5.5,1.366,0;-5.5,.366,0;-11.5,.366,0;-11.5,1.366,0;-2.5,.366,0;-2.5,1.366,0;-14.5,1.366,0;-14.5,.366,0;-6.5,1.366,0;-6.5,.366,0;-10.5,.366,0;-10.5,1.366,0;-1.5,.366,0;-1.5,1.366,0;-15.5,1.366,0;-15.5,.366,0;-7.5,1.366,0;-7.5,.366,0;-9.5,.366,0;-9.5,1.366,0;1.25,.433,0;-16,2.5981,0;-.25,-1.299,0;-1,-.866,0;-18.25,2.1651,0;-18.25,1.299,0;-.25,1.299,0;-16.75,.433,0;-8.5,1.366,0;1.25,-.433,0;-16.75,3.0311,0;-8.5,.366,0;

Duplicates CHEMBL103941_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103941_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103941_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103941_s0_p7.sdf

Formula	C₁₆H₄₀N₇
MW	330.54
InChIKey	QMMDXZGIATZULS-PQGJAHPHNA-Q
Entry_Date	2023-09-01
Net_Charge	3
Number_Atoms	63
Number_Heavy_Atoms	23
Number_Rings	0
Number_Bonds	62
Rotat_Bonds	18
Unbranched_Chain	17
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	1.02
logP	3.2272
PSA	144.75
MR	103.21
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	487.93464
PM7_Total_Energy_ev	-3787.36593
PM7_Electronic_Energy_ev	-28323.99841
PM7_Dipole_Debye	4.668
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-16.94
PM7_LUMO_Energy_ev	-6.727
PM7_COSMO_Area_square_ang	454.33
PM7_COSMO_Volue_cubic_ang	473.05
PM7_Electron_Affinity_ev	6.727
PM7_Ionization_Energy_ev	16.94
PM7_Energy_Gap_ev	10.213
PM7_Global_Hardness_ev	5.1065
PM7_Global_Softness_ev	0.19582884558895525
PM7_Chemical_Potential_ev	-11.8335
PM7_Electronigativity_ev	11.8335
PM7_Back_Donation_Energy_ev	-1.276625
PM7_Electrophilicity_ev	13.71112525702536
OPENEYE_Name	bis[7-[[amino(azaniumylidene)methyl]amino]heptyl]ammonium
SMILES	C(=[NH2+])(N)NCCCCCCC[NH2+]CCCCCCCNC(=[NH2+])N
Canonical_SMILES	NC(=[NH2])NCCCCCCC[NH2+]CCCCCCCNC(=[NH2])N
InChI	1/C16H37N7/c17-15(18)22-13-9-5-1-3-7-11-21-12-8-4-2-6-10-14-23-16(19)20/h21H,1-14H2,(H4,17,18,22)(H4,19,20,23)/p+3/fC16H40N7/h21-23H,17-20H2/q+3
InChI_3D	1S/C16H39N7/c17-15(18)22-13-9-5-1-3-7-11-21-12-8-4-2-6-10-14-23-16(19)20/h21-23H,1-14,17-20H2/p+1
AuxInfo	1/1/N:3,4,7,8,5,6,11,12,9,10,15,16,13,14,1,2,17,19,18,20,23,21,22/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18,19,20)(22,23)/gE:(1,2)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCN+N+NNNNN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;d1;d2;s1;s2;s1s13;s2s14;s15s16;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;s18;s19;s19;s20;s20;s21;s22;s23;s17;s18;s23;/rC:;-17,1.7321,0;-4.5,.866,0;-12.5,.866,0;-3.5,.866,0;-13.5,.866,0;-5.5,.866,0;-11.5,.866,0;-2.5,.866,0;-14.5,.866,0;-6.5,.866,0;-10.5,.866,0;-1.5,.866,0;-15.5,.866,0;-7.5,.866,0;-9.5,.866,0;1,0,0;-16.5,2.5981,0;-.5,-.866,0;-18,1.7321,0;-.5,.866,0;-16.5,.866,0;-8.5,.866,0;-4.5,1.366,0;-4.5,.366,0;-12.5,.366,0;-12.5,1.366,0;-3.5,.366,0;-3.5,1.366,0;-13.5,1.366,0;-13.5,.366,0;-5.5,1.366,0;-5.5,.366,0;-11.5,.366,0;-11.5,1.366,0;-2.5,.366,0;-2.5,1.366,0;-14.5,1.366,0;-14.5,.366,0;-6.5,1.366,0;-6.5,.366,0;-10.5,.366,0;-10.5,1.366,0;-1.5,.366,0;-1.5,1.366,0;-15.5,1.366,0;-15.5,.366,0;-7.5,1.366,0;-7.5,.366,0;-9.5,.366,0;-9.5,1.366,0;1.25,.433,0;-16,2.5981,0;-.25,-1.299,0;-1,-.866,0;-18.25,2.1651,0;-18.25,1.299,0;-.25,1.299,0;-16.75,.433,0;-8.5,1.366,0;1.25,-.433,0;-16.75,3.0311,0;-8.5,.366,0;
Duplicates	CHEMBL103941_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103941_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103941_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103941_s0_p7.sdf