CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00914_s0_p0_t1 (1060)

Formula C₁₀H₁₇N₅

MW 207.28

InChIKey ICFJFFQQTFMIBG-NTHWTQHCNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 32

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.41

logP 2.3465

PSA 125.76

MR 63.2466

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 434.23852

PM7_Total_Energy_ev -2371.4561

PM7_Electronic_Energy_ev -14718.39884

PM7_Dipole_Debye 27.15939

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.258

PM7_LUMO_Energy_ev -9.266

PM7_COSMO_Area_square_ang 258.43

PM7_COSMO_Volue_cubic_ang 264.49

PM7_Electron_Affinity_ev 9.266

PM7_Ionization_Energy_ev 14.258

PM7_Energy_Gap_ev 4.992

PM7_Global_Hardness_ev 2.496

PM7_Global_Softness_ev 0.40064102564102566

PM7_Chemical_Potential_ev -11.762

PM7_Electronigativity_ev 11.762

PM7_Back_Donation_Energy_ev -0.624

PM7_Electrophilicity_ev 27.71327003205128

OPENEYE_Name (~{E})-[amino(diaminomethyleneammonio)methylene]-(2-phenylethyl)ammonium

SMILES c1ccc(cc1)CC[NH+]=C(N)[NH+]=C(N)N

Canonical_SMILES N/C(=[NH]CCc1ccccc1)/[NH]=C(N)N

InChI 1/C10H15N5/c11-9(12)15-10(13)14-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H6,11,12,13,14,15)/p+2/fC10H17N5/h14-15H,11-13H2/q+2

InChI_3D 1S/C10H17N5/c11-9(12)15-10(13)14-7-6-8-4-2-1-3-5-8/h1-5,14-15H,6-7,11-13H2/b14-10+

AuxInfo 1/1/N:1,2,3,4,5,9,10,6,7,8,11,12,13,15,14/E:(2,3)(4,5)(11,12)/F:m/E:m/rA:32nCCCCCCCCCCNNNN+N+HHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s9;s7;s7;s8;d7s8;w8s10;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.5981,5.5104,0;.866,5.5104,0;0,3.0104,0;0,4.0104,0;2.5981,6.5104,0;3.4641,5.0104,0;.866,6.5104,0;1.7321,5.0104,0;0,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;3.0311,6.7604,0;2.1651,6.7604,0;3.8971,5.2604,0;3.4641,4.5104,0;.433,6.7604,0;1.299,6.7604,0;1.7321,4.5104,0;-.433,5.2604,0;

Duplicates DB00914_s0_p0_t1;DB00914_s0_p7_t0;DB00914_s0_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00914_s0_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00914_s0_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00914_s0_p0_t1.sdf

Formula	C₁₀H₁₇N₅
MW	207.28
InChIKey	ICFJFFQQTFMIBG-NTHWTQHCNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	32
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.41
logP	2.3465
PSA	125.76
MR	63.2466
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	434.23852
PM7_Total_Energy_ev	-2371.4561
PM7_Electronic_Energy_ev	-14718.39884
PM7_Dipole_Debye	27.15939
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.258
PM7_LUMO_Energy_ev	-9.266
PM7_COSMO_Area_square_ang	258.43
PM7_COSMO_Volue_cubic_ang	264.49
PM7_Electron_Affinity_ev	9.266
PM7_Ionization_Energy_ev	14.258
PM7_Energy_Gap_ev	4.992
PM7_Global_Hardness_ev	2.496
PM7_Global_Softness_ev	0.40064102564102566
PM7_Chemical_Potential_ev	-11.762
PM7_Electronigativity_ev	11.762
PM7_Back_Donation_Energy_ev	-0.624
PM7_Electrophilicity_ev	27.71327003205128
OPENEYE_Name	(~{E})-[amino(diaminomethyleneammonio)methylene]-(2-phenylethyl)ammonium
SMILES	c1ccc(cc1)CC[NH+]=C(N)[NH+]=C(N)N
Canonical_SMILES	N/C(=[NH]CCc1ccccc1)/[NH]=C(N)N
InChI	1/C10H15N5/c11-9(12)15-10(13)14-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H6,11,12,13,14,15)/p+2/fC10H17N5/h14-15H,11-13H2/q+2
InChI_3D	1S/C10H17N5/c11-9(12)15-10(13)14-7-6-8-4-2-1-3-5-8/h1-5,14-15H,6-7,11-13H2/b14-10+
AuxInfo	1/1/N:1,2,3,4,5,9,10,6,7,8,11,12,13,15,14/E:(2,3)(4,5)(11,12)/F:m/E:m/rA:32nCCCCCCCCCCNNNN+N+HHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s9;s7;s7;s8;d7s8;w8s10;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.5981,5.5104,0;.866,5.5104,0;0,3.0104,0;0,4.0104,0;2.5981,6.5104,0;3.4641,5.0104,0;.866,6.5104,0;1.7321,5.0104,0;0,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;3.0311,6.7604,0;2.1651,6.7604,0;3.8971,5.2604,0;3.4641,4.5104,0;.433,6.7604,0;1.299,6.7604,0;1.7321,4.5104,0;-.433,5.2604,0;
Duplicates	DB00914_s0_p0_t1;DB00914_s0_p7_t0;DB00914_s0_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00914_s0_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00914_s0_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00914_s0_p0_t1.sdf