CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13604_s0_p0_t0 (11372)

Formula C₉H₂₀N₄

MW 184.28

InChIKey ZCVAIGPGEINFCX-PMLOISDMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.11

logP 1.9115

PSA 73.93

MR 59.0795

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.47321

PM7_Total_Energy_ev -2119.92877

PM7_Electronic_Energy_ev -13766.13981

PM7_Dipole_Debye 5.77311

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.799

PM7_LUMO_Energy_ev 1.915

PM7_COSMO_Area_square_ang 230.78

PM7_COSMO_Volue_cubic_ang 248.57

PM7_Electron_Affinity_ev -1.915

PM7_Ionization_Energy_ev 8.799

PM7_Energy_Gap_ev 10.714

PM7_Global_Hardness_ev 5.357

PM7_Global_Softness_ev 0.1866716445771887

PM7_Chemical_Potential_ev -3.442

PM7_Electronigativity_ev 3.442

PM7_Back_Donation_Energy_ev -1.33925

PM7_Electrophilicity_ev 1.1057834608922905

OPENEYE_Name 1-[[(2~{S})-azocan-2-yl]methyl]guanidine

SMILES C(=N)(N)NCC1CCCCCCN1

Canonical_SMILES NC(=N)NC[C@@H]1CCCCCCN1

InChI 1/C9H20N4/c10-9(11)13-7-8-5-3-1-2-4-6-12-8/h8,12H,1-7H2,(H4,10,11,13)/f/h10,13H,11H2

InChI_3D 1S/C9H20N4/c10-9(11)13-7-8-5-3-1-2-4-6-12-8/h8,12H,1-7H2,(H4,10,11,13)/t8-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,7,9,8,1,10,12,11,13/E:(10,11)/F:m/rA:33cCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s8;w1;s7s8;s1;s1s9;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s11;s12;s12;s13;/rC:4.1088,4.0892,0;;-.7107,.7106,0;1.005,0,0;-.7057,1.7156,0;1.7156,.7157,0;.0101,2.4262,0;1.7259,1.7156,0;2.606,3.2282,0;4.6059,3.2215,0;1.0151,2.4262,0;4.6117,4.9536,0;3.1088,4.0926,0;.1294,-.483,0;-.433,-.25,0;-.9614,.278,0;-1.1932,.8416,0;1.4386,-.249,0;.8762,-.4831,0;-1.1892,1.5884,0;-.9539,2.1496,0;2.1993,.8424,0;1.9651,.2824,0;-.4223,2.6773,0;.1401,2.909,0;2.208,1.5829,0;2.1738,3.4797,0;3.0381,2.9768,0;4.3545,2.7894,0;1.2064,2.8882,0;5.1117,4.9519,0;4.3632,5.3874,0;2.8603,4.5264,0;

Duplicates DB13604_s0_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13604_s0_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13604_s0_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13604_s0_p0_t0.sdf

Formula	C₉H₂₀N₄
MW	184.28
InChIKey	ZCVAIGPGEINFCX-PMLOISDMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.11
logP	1.9115
PSA	73.93
MR	59.0795
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.47321
PM7_Total_Energy_ev	-2119.92877
PM7_Electronic_Energy_ev	-13766.13981
PM7_Dipole_Debye	5.77311
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.799
PM7_LUMO_Energy_ev	1.915
PM7_COSMO_Area_square_ang	230.78
PM7_COSMO_Volue_cubic_ang	248.57
PM7_Electron_Affinity_ev	-1.915
PM7_Ionization_Energy_ev	8.799
PM7_Energy_Gap_ev	10.714
PM7_Global_Hardness_ev	5.357
PM7_Global_Softness_ev	0.1866716445771887
PM7_Chemical_Potential_ev	-3.442
PM7_Electronigativity_ev	3.442
PM7_Back_Donation_Energy_ev	-1.33925
PM7_Electrophilicity_ev	1.1057834608922905
OPENEYE_Name	1-[[(2~{S})-azocan-2-yl]methyl]guanidine
SMILES	C(=N)(N)NCC1CCCCCCN1
Canonical_SMILES	NC(=N)NC[C@@H]1CCCCCCN1
InChI	1/C9H20N4/c10-9(11)13-7-8-5-3-1-2-4-6-12-8/h8,12H,1-7H2,(H4,10,11,13)/f/h10,13H,11H2
InChI_3D	1S/C9H20N4/c10-9(11)13-7-8-5-3-1-2-4-6-12-8/h8,12H,1-7H2,(H4,10,11,13)/t8-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,7,9,8,1,10,12,11,13/E:(10,11)/F:m/rA:33cCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s8;w1;s7s8;s1;s1s9;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s11;s12;s12;s13;/rC:4.1088,4.0892,0;;-.7107,.7106,0;1.005,0,0;-.7057,1.7156,0;1.7156,.7157,0;.0101,2.4262,0;1.7259,1.7156,0;2.606,3.2282,0;4.6059,3.2215,0;1.0151,2.4262,0;4.6117,4.9536,0;3.1088,4.0926,0;.1294,-.483,0;-.433,-.25,0;-.9614,.278,0;-1.1932,.8416,0;1.4386,-.249,0;.8762,-.4831,0;-1.1892,1.5884,0;-.9539,2.1496,0;2.1993,.8424,0;1.9651,.2824,0;-.4223,2.6773,0;.1401,2.909,0;2.208,1.5829,0;2.1738,3.4797,0;3.0381,2.9768,0;4.3545,2.7894,0;1.2064,2.8882,0;5.1117,4.9519,0;4.3632,5.3874,0;2.8603,4.5264,0;
Duplicates	DB13604_s0_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13604_s0_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13604_s0_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13604_s0_p0_t0.sdf