CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103941_s0_p0 (4062)

Formula C₁₆H₃₇N₇

MW 327.52

InChIKey QMMDXZGIATZULS-GFPRHLIBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 23

Number_Rings 0

Number_Bonds 59

Rotat_Bonds 18

Unbranched_Chain 17

Chiral_Centers 0

ONatoms 7

HB_Donor 5

HB_Acceptor 0

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 1.02

logP 4.2159

PSA 135.83

MR 100.027

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.35398

PM7_Total_Energy_ev -3767.97216

PM7_Electronic_Energy_ev -27587.00781

PM7_Dipole_Debye 6.53091

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.946

PM7_LUMO_Energy_ev 1.782

PM7_COSMO_Area_square_ang 445.49

PM7_COSMO_Volue_cubic_ang 459.48

PM7_Electron_Affinity_ev -1.782

PM7_Ionization_Energy_ev 8.946

PM7_Energy_Gap_ev 10.728

PM7_Global_Hardness_ev 5.364

PM7_Global_Softness_ev 0.18642803877703207

PM7_Chemical_Potential_ev -3.582

PM7_Electronigativity_ev 3.582

PM7_Back_Donation_Energy_ev -1.341

PM7_Electrophilicity_ev 1.196003355704698

OPENEYE_Name 1-[7-(7-guanidinoheptylamino)heptyl]guanidine

SMILES C(=N)(N)NCCCCCCCNCCCCCCCNC(=N)N

Canonical_SMILES NC(=N)NCCCCCCCNCCCCCCCNC(=N)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)/f/h17,19,22-23H,18,20H2

InChI_3D 1S/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)

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:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,19)(18,20)(22,23)/rA:60nCCCCCCCCCCCCCCCCNNNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;w1;w2;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;/rC:;-1.5,14.7224,0;1.5,4.3301,0;1.5,11.2583,0;1,3.4641,0;1,12.1244,0;2,5.1962,0;2,10.3923,0;.5,2.5981,0;.5,12.9904,0;2.5,6.0622,0;2.5,9.5263,0;0,1.7321,0;0,13.8564,0;3,6.9282,0;3,8.6603,0;1,0,0;-2,13.8564,0;-.5,-.866,0;-2,15.5885,0;-.5,.866,0;-.5,14.7224,0;3.5,7.7942,0;1.067,4.5801,0;1.933,4.0801,0;1.933,11.5083,0;1.067,11.0083,0;1.433,3.2141,0;.567,3.7141,0;.567,11.8744,0;1.433,12.3744,0;1.567,5.4462,0;2.433,4.9462,0;2.433,10.6423,0;1.567,10.1423,0;.933,2.3481,0;.067,2.8481,0;.067,12.7404,0;.933,13.2404,0;2.067,6.3122,0;2.933,5.8122,0;2.933,9.7763,0;2.067,9.2763,0;.433,1.4821,0;-.433,1.9821,0;-.433,13.6064,0;.433,14.1064,0;2.567,7.1782,0;3.433,6.6782,0;3.433,8.9103,0;2.567,8.4103,0;1.25,.433,0;-1.75,13.4234,0;-.25,-1.299,0;-1,-.866,0;-2.5,15.5885,0;-1.75,16.0215,0;-1,.866,0;-.25,15.1554,0;4,7.7942,0;

Duplicates CHEMBL103941_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103941_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103941_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103941_s0_p0.sdf

Formula	C₁₆H₃₇N₇
MW	327.52
InChIKey	QMMDXZGIATZULS-GFPRHLIBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	23
Number_Rings	0
Number_Bonds	59
Rotat_Bonds	18
Unbranched_Chain	17
Chiral_Centers	0
ONatoms	7
HB_Donor	5
HB_Acceptor	0
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	1.02
logP	4.2159
PSA	135.83
MR	100.027
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.35398
PM7_Total_Energy_ev	-3767.97216
PM7_Electronic_Energy_ev	-27587.00781
PM7_Dipole_Debye	6.53091
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.946
PM7_LUMO_Energy_ev	1.782
PM7_COSMO_Area_square_ang	445.49
PM7_COSMO_Volue_cubic_ang	459.48
PM7_Electron_Affinity_ev	-1.782
PM7_Ionization_Energy_ev	8.946
PM7_Energy_Gap_ev	10.728
PM7_Global_Hardness_ev	5.364
PM7_Global_Softness_ev	0.18642803877703207
PM7_Chemical_Potential_ev	-3.582
PM7_Electronigativity_ev	3.582
PM7_Back_Donation_Energy_ev	-1.341
PM7_Electrophilicity_ev	1.196003355704698
OPENEYE_Name	1-[7-(7-guanidinoheptylamino)heptyl]guanidine
SMILES	C(=N)(N)NCCCCCCCNCCCCCCCNC(=N)N
Canonical_SMILES	NC(=N)NCCCCCCCNCCCCCCCNC(=N)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)/f/h17,19,22-23H,18,20H2
InChI_3D	1S/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)
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:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,19)(18,20)(22,23)/rA:60nCCCCCCCCCCCCCCCCNNNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;w1;w2;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;/rC:;-1.5,14.7224,0;1.5,4.3301,0;1.5,11.2583,0;1,3.4641,0;1,12.1244,0;2,5.1962,0;2,10.3923,0;.5,2.5981,0;.5,12.9904,0;2.5,6.0622,0;2.5,9.5263,0;0,1.7321,0;0,13.8564,0;3,6.9282,0;3,8.6603,0;1,0,0;-2,13.8564,0;-.5,-.866,0;-2,15.5885,0;-.5,.866,0;-.5,14.7224,0;3.5,7.7942,0;1.067,4.5801,0;1.933,4.0801,0;1.933,11.5083,0;1.067,11.0083,0;1.433,3.2141,0;.567,3.7141,0;.567,11.8744,0;1.433,12.3744,0;1.567,5.4462,0;2.433,4.9462,0;2.433,10.6423,0;1.567,10.1423,0;.933,2.3481,0;.067,2.8481,0;.067,12.7404,0;.933,13.2404,0;2.067,6.3122,0;2.933,5.8122,0;2.933,9.7763,0;2.067,9.2763,0;.433,1.4821,0;-.433,1.9821,0;-.433,13.6064,0;.433,14.1064,0;2.567,7.1782,0;3.433,6.6782,0;3.433,8.9103,0;2.567,8.4103,0;1.25,.433,0;-1.75,13.4234,0;-.25,-1.299,0;-1,-.866,0;-2.5,15.5885,0;-1.75,16.0215,0;-1,.866,0;-.25,15.1554,0;4,7.7942,0;
Duplicates	CHEMBL103941_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103941_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103941_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103941_s0_p0.sdf