CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06900_s0_p0 (6223)

Formula C₈H₁₁N₃O

MW 165.19

InChIKey JAFHTIHHRCEJDS-ZMZQLXLHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.74

logP 1.3573

PSA 82.13

MR 48.1736

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.15039

PM7_Total_Energy_ev -1984.14655

PM7_Electronic_Energy_ev -10441.03067

PM7_Dipole_Debye 2.65557

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.793

PM7_LUMO_Energy_ev -0.093

PM7_COSMO_Area_square_ang 202.24

PM7_COSMO_Volue_cubic_ang 200.89

PM7_Electron_Affinity_ev 0.093

PM7_Ionization_Energy_ev 8.793

PM7_Energy_Gap_ev 8.7

PM7_Global_Hardness_ev 4.35

PM7_Global_Softness_ev 0.22988505747126436

PM7_Chemical_Potential_ev -4.443

PM7_Electronigativity_ev 4.443

PM7_Back_Donation_Energy_ev -1.0875

PM7_Electrophilicity_ev 2.2689941379310343

OPENEYE_Name 1-[4-(hydroxymethyl)phenyl]guanidine

SMILES c1cc(ccc1CO)NC(=N)N

Canonical_SMILES OCc1ccc(cc1)NC(=N)N

InChI 1/C8H11N3O/c9-8(10)11-7-3-1-6(5-12)2-4-7/h1-4,12H,5H2,(H4,9,10,11)/f/h9,11H,10H2

InChI_3D 1S/C8H11N3O/c9-8(10)11-7-3-1-6(5-12)2-4-7/h1-4,12H,5H2,(H4,9,10,11)

AuxInfo 1/1/N:1,2,3,4,8,5,6,7,9,10,11,12/E:(1,2)(3,4)(9,10)/F:m/E:(1,2)(3,4)/rA:23nCCCCCCCCNNNOHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;w7;s7;s6s7;s8;s1;s2;s3;s4;s8;s8;s9;s10;s10;s11;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,3.5104,0;0,-1,0;1.7321,3.0104,0;.866,4.5104,0;0,3.0104,0;0,-2,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;2.1651,3.2604,0;1.299,4.7604,0;.433,4.7604,0;-.433,3.2604,0;.433,-2.25,0;

Duplicates DB06900_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06900_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06900_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06900_s0_p0.sdf

Formula	C₈H₁₁N₃O
MW	165.19
InChIKey	JAFHTIHHRCEJDS-ZMZQLXLHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.74
logP	1.3573
PSA	82.13
MR	48.1736
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.15039
PM7_Total_Energy_ev	-1984.14655
PM7_Electronic_Energy_ev	-10441.03067
PM7_Dipole_Debye	2.65557
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.793
PM7_LUMO_Energy_ev	-0.093
PM7_COSMO_Area_square_ang	202.24
PM7_COSMO_Volue_cubic_ang	200.89
PM7_Electron_Affinity_ev	0.093
PM7_Ionization_Energy_ev	8.793
PM7_Energy_Gap_ev	8.7
PM7_Global_Hardness_ev	4.35
PM7_Global_Softness_ev	0.22988505747126436
PM7_Chemical_Potential_ev	-4.443
PM7_Electronigativity_ev	4.443
PM7_Back_Donation_Energy_ev	-1.0875
PM7_Electrophilicity_ev	2.2689941379310343
OPENEYE_Name	1-[4-(hydroxymethyl)phenyl]guanidine
SMILES	c1cc(ccc1CO)NC(=N)N
Canonical_SMILES	OCc1ccc(cc1)NC(=N)N
InChI	1/C8H11N3O/c9-8(10)11-7-3-1-6(5-12)2-4-7/h1-4,12H,5H2,(H4,9,10,11)/f/h9,11H,10H2
InChI_3D	1S/C8H11N3O/c9-8(10)11-7-3-1-6(5-12)2-4-7/h1-4,12H,5H2,(H4,9,10,11)
AuxInfo	1/1/N:1,2,3,4,8,5,6,7,9,10,11,12/E:(1,2)(3,4)(9,10)/F:m/E:(1,2)(3,4)/rA:23nCCCCCCCCNNNOHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;w7;s7;s6s7;s8;s1;s2;s3;s4;s8;s8;s9;s10;s10;s11;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,3.5104,0;0,-1,0;1.7321,3.0104,0;.866,4.5104,0;0,3.0104,0;0,-2,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;2.1651,3.2604,0;1.299,4.7604,0;.433,4.7604,0;-.433,3.2604,0;.433,-2.25,0;
Duplicates	DB06900_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06900_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06900_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06900_s0_p0.sdf