CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02027_s0_p0_t0 (2281)

Formula C₈H₂₁N₇O₂

MW 247.3

InChIKey RMSWBHUVFNFNIZ-IEIXWHJRNA-N

Entry_Date 2023-09-01

Net_Charge 0

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 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -2.77

logP 1.0355

PSA 161.64

MR 64.5051

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.91183

PM7_Total_Energy_ev -3155.94635

PM7_Electronic_Energy_ev -19497.45446

PM7_Dipole_Debye 11.00346

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.695

PM7_LUMO_Energy_ev -0.44

PM7_COSMO_Area_square_ang 305.5

PM7_COSMO_Volue_cubic_ang 310.74

PM7_Electron_Affinity_ev 0.44

PM7_Ionization_Energy_ev 9.695

PM7_Energy_Gap_ev 9.255

PM7_Global_Hardness_ev 4.6275

PM7_Global_Softness_ev 0.21609940572663425

PM7_Chemical_Potential_ev -5.0675

PM7_Electronigativity_ev 5.0675

PM7_Back_Donation_Energy_ev -1.156875

PM7_Electrophilicity_ev 2.7746684224743383

OPENEYE_Name 1-[(4~{S})-4-amino-5-(2-aminoethylamino)pentyl]-3-nitro-guanidine

SMILES C(=N)(NCCCC(CNCCN)N)N[N+](=O)[O-]

Canonical_SMILES NCCNC[C@H](CCCNC(=N)N[N](=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)/f/h11,13-14H

InChI_3D 1S/C8H22N7O2/c9-3-5-12-6-7(10)2-1-4-13-8(11)14-15(16)17/h7,12H,1-6,9-10H2,(H,16,17)(H3,11,13,14)/t7-/m0/s1

AuxInfo 1/1/N:2,3,5,4,6,7,8,1,10,11,9,14,12,13,15,16,17/E:(16,17)/F:m/E:m/CRV:15.5/rA:38cCCCCCCCCNNNNNNN+O-OHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s5;;s3s7;w1;s5;s8;s1s4;s1;s6s7;s13;s15;d15;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s11;s12;s13;s14;/rC:;.5,-2.5981,0;1,-3.4641,0;0,-1.7321,0;1.5,-7.7942,0;2,-6.9282,0;2,-5.1962,0;1.5,-4.3301,0;1,0,0;1,-8.6603,0;2.366,-3.8301,0;-.5,-.866,0;-.5,.866,0;2.5,-6.0622,0;0,1.7321,0;-.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;1.933,-8.0442,0;1.067,-7.5442,0;1.567,-6.6782,0;2.433,-7.1782,0;2.433,-4.9462,0;1.567,-5.4462,0;1.067,-4.5801,0;1.25,.433,0;1.25,-9.0933,0;.5,-8.6603,0;2.366,-3.3301,0;2.799,-4.0801,0;-1,-.866,0;-1,.866,0;3,-6.0622,0;

Duplicates DB02027_s0_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02027_s0_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02027_s0_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02027_s0_p0_t0.sdf

Formula	C₈H₂₁N₇O₂
MW	247.3
InChIKey	RMSWBHUVFNFNIZ-IEIXWHJRNA-N
Entry_Date	2023-09-01
Net_Charge	0
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	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-2.77
logP	1.0355
PSA	161.64
MR	64.5051
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.91183
PM7_Total_Energy_ev	-3155.94635
PM7_Electronic_Energy_ev	-19497.45446
PM7_Dipole_Debye	11.00346
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.695
PM7_LUMO_Energy_ev	-0.44
PM7_COSMO_Area_square_ang	305.5
PM7_COSMO_Volue_cubic_ang	310.74
PM7_Electron_Affinity_ev	0.44
PM7_Ionization_Energy_ev	9.695
PM7_Energy_Gap_ev	9.255
PM7_Global_Hardness_ev	4.6275
PM7_Global_Softness_ev	0.21609940572663425
PM7_Chemical_Potential_ev	-5.0675
PM7_Electronigativity_ev	5.0675
PM7_Back_Donation_Energy_ev	-1.156875
PM7_Electrophilicity_ev	2.7746684224743383
OPENEYE_Name	1-[(4~{S})-4-amino-5-(2-aminoethylamino)pentyl]-3-nitro-guanidine
SMILES	C(=N)(NCCCC(CNCCN)N)N[N+](=O)[O-]
Canonical_SMILES	NCCNC[C@H](CCCNC(=N)N[N](=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)/f/h11,13-14H
InChI_3D	1S/C8H22N7O2/c9-3-5-12-6-7(10)2-1-4-13-8(11)14-15(16)17/h7,12H,1-6,9-10H2,(H,16,17)(H3,11,13,14)/t7-/m0/s1
AuxInfo	1/1/N:2,3,5,4,6,7,8,1,10,11,9,14,12,13,15,16,17/E:(16,17)/F:m/E:m/CRV:15.5/rA:38cCCCCCCCCNNNNNNN+O-OHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s5;;s3s7;w1;s5;s8;s1s4;s1;s6s7;s13;s15;d15;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s11;s12;s13;s14;/rC:;.5,-2.5981,0;1,-3.4641,0;0,-1.7321,0;1.5,-7.7942,0;2,-6.9282,0;2,-5.1962,0;1.5,-4.3301,0;1,0,0;1,-8.6603,0;2.366,-3.8301,0;-.5,-.866,0;-.5,.866,0;2.5,-6.0622,0;0,1.7321,0;-.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;1.933,-8.0442,0;1.067,-7.5442,0;1.567,-6.6782,0;2.433,-7.1782,0;2.433,-4.9462,0;1.567,-5.4462,0;1.067,-4.5801,0;1.25,.433,0;1.25,-9.0933,0;.5,-8.6603,0;2.366,-3.3301,0;2.799,-4.0801,0;-1,-.866,0;-1,.866,0;3,-6.0622,0;
Duplicates	DB02027_s0_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02027_s0_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02027_s0_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02027_s0_p0_t0.sdf