CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02027_s0_p0_t1 (2282)

Formula C₈H₂₂N₇O₂

MW 248.31

InChIKey RMSWBHUVFNFNIZ-NWFDFDJWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 38

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 9

HB_Donor 5

HB_Acceptor 2

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -0.82

logP -0.273

PSA 162.38

MR 67.3433

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 185.7768

PM7_Total_Energy_ev -3162.78999

PM7_Electronic_Energy_ev -19854.45608

PM7_Dipole_Debye 22.29726

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.599

PM7_LUMO_Energy_ev -4.277

PM7_COSMO_Area_square_ang 306.75

PM7_COSMO_Volue_cubic_ang 311.46

PM7_Electron_Affinity_ev 4.277

PM7_Ionization_Energy_ev 11.599

PM7_Energy_Gap_ev 7.322

PM7_Global_Hardness_ev 3.661

PM7_Global_Softness_ev 0.27314941272876264

PM7_Chemical_Potential_ev -7.938

PM7_Electronigativity_ev 7.938

PM7_Back_Donation_Energy_ev -0.91525

PM7_Electrophilicity_ev 8.605824091778203

OPENEYE_Name 2-aminoethyl-[(2~{S})-2-amino-5-[(~{N}-nitrocarbamimidoyl)amino]pentyl]ammonium

SMILES C(=N)(NCCCC(C[NH2+]CCN)N)NN(=O)=O

Canonical_SMILES NCC[NH2+]C[C@H](CCCNC(=N)NN(=O)=O)N

InChI 1/C8H21N7O2/c9-3-5-12-6-7(10)2-1-4-13-8(11)14-15(16)17/h7,12H,1-6,9-10H2,(H3,11,13,14)/p+1/fC8H22N7O2/h11-14H/q+1

InChI_3D 1S/C8H21N7O2/c9-3-5-12-6-7(10)2-1-4-13-8(11)14-15(16)17/h7,12H,1-6,9-10H2,(H3,11,13,14)/p+1/t7-/m0/s1

AuxInfo 1/1/N:2,3,5,4,6,7,8,1,10,11,9,15,12,13,14,16,17/E:(16,17)/F:m/E:m/CRV:15.5/rA:39cCCCCCCCCNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s5;;s3s7;w1;s5;s8;s1s4;s1;s13;s6s7;d14;d14;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s11;s12;s13;s15;s15;/rC:;.5,-2.5981,0;1,-3.4641,0;0,-1.7321,0;3.5,-7.7942,0;3,-6.9282,0;2,-5.1962,0;1.5,-4.3301,0;1,0,0;4,-8.6603,0;2.366,-3.8301,0;-.5,-.866,0;-.5,.866,0;0,1.7321,0;2.5,-6.0622,0;-.5,2.5981,0;1,1.7321,0;.067,-2.8481,0;.933,-2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;-.433,-1.9821,0;.433,-1.4821,0;3.933,-7.5442,0;3.067,-8.0442,0;2.567,-7.1782,0;3.433,-6.6782,0;2.433,-4.9462,0;1.567,-5.4462,0;1.067,-4.5801,0;1.25,.433,0;4.5,-8.6603,0;3.75,-9.0933,0;2.366,-3.3301,0;2.799,-4.0801,0;-1,-.866,0;-1,.866,0;2.067,-6.3122,0;2.933,-5.8122,0;

Duplicates DB02027_s0_p0_t1;DB02027_s0_p7_t0;DB02027_s0_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02027_s0_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02027_s0_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02027_s0_p0_t1.sdf

Formula	C₈H₂₂N₇O₂
MW	248.31
InChIKey	RMSWBHUVFNFNIZ-NWFDFDJWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	38
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	9
HB_Donor	5
HB_Acceptor	2
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-0.82
logP	-0.273
PSA	162.38
MR	67.3433
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	185.7768
PM7_Total_Energy_ev	-3162.78999
PM7_Electronic_Energy_ev	-19854.45608
PM7_Dipole_Debye	22.29726
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.599
PM7_LUMO_Energy_ev	-4.277
PM7_COSMO_Area_square_ang	306.75
PM7_COSMO_Volue_cubic_ang	311.46
PM7_Electron_Affinity_ev	4.277
PM7_Ionization_Energy_ev	11.599
PM7_Energy_Gap_ev	7.322
PM7_Global_Hardness_ev	3.661
PM7_Global_Softness_ev	0.27314941272876264
PM7_Chemical_Potential_ev	-7.938
PM7_Electronigativity_ev	7.938
PM7_Back_Donation_Energy_ev	-0.91525
PM7_Electrophilicity_ev	8.605824091778203
OPENEYE_Name	2-aminoethyl-[(2~{S})-2-amino-5-[(~{N}-nitrocarbamimidoyl)amino]pentyl]ammonium
SMILES	C(=N)(NCCCC(C[NH2+]CCN)N)NN(=O)=O
Canonical_SMILES	NCC[NH2+]C[C@H](CCCNC(=N)NN(=O)=O)N
InChI	1/C8H21N7O2/c9-3-5-12-6-7(10)2-1-4-13-8(11)14-15(16)17/h7,12H,1-6,9-10H2,(H3,11,13,14)/p+1/fC8H22N7O2/h11-14H/q+1
InChI_3D	1S/C8H21N7O2/c9-3-5-12-6-7(10)2-1-4-13-8(11)14-15(16)17/h7,12H,1-6,9-10H2,(H3,11,13,14)/p+1/t7-/m0/s1
AuxInfo	1/1/N:2,3,5,4,6,7,8,1,10,11,9,15,12,13,14,16,17/E:(16,17)/F:m/E:m/CRV:15.5/rA:39cCCCCCCCCNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s5;;s3s7;w1;s5;s8;s1s4;s1;s13;s6s7;d14;d14;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s11;s12;s13;s15;s15;/rC:;.5,-2.5981,0;1,-3.4641,0;0,-1.7321,0;3.5,-7.7942,0;3,-6.9282,0;2,-5.1962,0;1.5,-4.3301,0;1,0,0;4,-8.6603,0;2.366,-3.8301,0;-.5,-.866,0;-.5,.866,0;0,1.7321,0;2.5,-6.0622,0;-.5,2.5981,0;1,1.7321,0;.067,-2.8481,0;.933,-2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;-.433,-1.9821,0;.433,-1.4821,0;3.933,-7.5442,0;3.067,-8.0442,0;2.567,-7.1782,0;3.433,-6.6782,0;2.433,-4.9462,0;1.567,-5.4462,0;1.067,-4.5801,0;1.25,.433,0;4.5,-8.6603,0;3.75,-9.0933,0;2.366,-3.3301,0;2.799,-4.0801,0;-1,-.866,0;-1,.866,0;2.067,-6.3122,0;2.933,-5.8122,0;
Duplicates	DB02027_s0_p0_t1;DB02027_s0_p7_t0;DB02027_s0_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02027_s0_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02027_s0_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02027_s0_p0_t1.sdf