CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00226_s0_p0 (167)

Formula C₁₀H₁₉N₃O₂

MW 213.28

InChIKey HPBNRIOWIXYZFK-LLDOCCBONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.39

logP 1.7362

PSA 82.86

MR 57.2638

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.76024

PM7_Total_Energy_ev -2633.93504

PM7_Electronic_Energy_ev -17190.32527

PM7_Dipole_Debye 4.57068

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.845

PM7_LUMO_Energy_ev 1.831

PM7_COSMO_Area_square_ang 249.69

PM7_COSMO_Volue_cubic_ang 265.93

PM7_Electron_Affinity_ev -1.831

PM7_Ionization_Energy_ev 8.845

PM7_Energy_Gap_ev 10.676

PM7_Global_Hardness_ev 5.338

PM7_Global_Softness_ev 0.18733608092918697

PM7_Chemical_Potential_ev -3.507

PM7_Electronigativity_ev 3.507

PM7_Back_Donation_Energy_ev -1.3345

PM7_Electrophilicity_ev 1.152027819408018

OPENEYE_Name 2-[[(3~{R})-1,4-dioxaspiro[4.5]decan-3-yl]methyl]guanidine

SMILES C(=NCC1COC2(O1)CCCCC2)(N)N

Canonical_SMILES NC(=NC[C@@H]1COC2(O1)CCCCC2)N

InChI 1/C10H19N3O2/c11-9(12)13-6-8-7-14-10(15-8)4-2-1-3-5-10/h8H,1-7H2,(H4,11,12,13)/f/h11-12H2

InChI_3D 1S/C10H19N3O2/c11-9(12)13-6-8-7-14-10(15-8)4-2-1-3-5-10/h8H,1-7H2,(H4,11,12,13)/t8-/m1/s1

AuxInfo 1/1/N:2,3,4,5,6,10,7,8,1,9,12,13,11,14,15/E:(2,3)(4,5)(11,12)/F:m/E:m/rA:34cCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;s7;s5s6;s8;d1s10;s1;s1;s7s9;s8s9;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;s10;s12;s12;s13;s13;/rC:4.9256,2.7795,0;;.5073,-.869,0;.5073,.8746,0;1.5163,-.869,0;1.5163,.8746,0;3.575,-.5016,0;3.57,.5074,0;2.0197,-.0049,0;3.773,1.4866,0;3.9761,2.4657,0;5.1286,3.7587,0;5.672,2.1141,0;2.617,-.8182,0;2.6088,.8144,0;-.3822,-.3224,0;-.3831,.3213,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;4.072,-.4469,0;3.6814,-.9901,0;4.0675,.4576,0;3.2834,1.5881,0;4.2626,1.3851,0;4.7553,4.0914,0;5.6033,3.9156,0;6.1468,2.271,0;5.5705,1.6245,0;

Duplicates DB00226_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00226_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00226_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00226_s0_p0.sdf

Formula	C₁₀H₁₉N₃O₂
MW	213.28
InChIKey	HPBNRIOWIXYZFK-LLDOCCBONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.39
logP	1.7362
PSA	82.86
MR	57.2638
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.76024
PM7_Total_Energy_ev	-2633.93504
PM7_Electronic_Energy_ev	-17190.32527
PM7_Dipole_Debye	4.57068
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.845
PM7_LUMO_Energy_ev	1.831
PM7_COSMO_Area_square_ang	249.69
PM7_COSMO_Volue_cubic_ang	265.93
PM7_Electron_Affinity_ev	-1.831
PM7_Ionization_Energy_ev	8.845
PM7_Energy_Gap_ev	10.676
PM7_Global_Hardness_ev	5.338
PM7_Global_Softness_ev	0.18733608092918697
PM7_Chemical_Potential_ev	-3.507
PM7_Electronigativity_ev	3.507
PM7_Back_Donation_Energy_ev	-1.3345
PM7_Electrophilicity_ev	1.152027819408018
OPENEYE_Name	2-[[(3~{R})-1,4-dioxaspiro[4.5]decan-3-yl]methyl]guanidine
SMILES	C(=NCC1COC2(O1)CCCCC2)(N)N
Canonical_SMILES	NC(=NC[C@@H]1COC2(O1)CCCCC2)N
InChI	1/C10H19N3O2/c11-9(12)13-6-8-7-14-10(15-8)4-2-1-3-5-10/h8H,1-7H2,(H4,11,12,13)/f/h11-12H2
InChI_3D	1S/C10H19N3O2/c11-9(12)13-6-8-7-14-10(15-8)4-2-1-3-5-10/h8H,1-7H2,(H4,11,12,13)/t8-/m1/s1
AuxInfo	1/1/N:2,3,4,5,6,10,7,8,1,9,12,13,11,14,15/E:(2,3)(4,5)(11,12)/F:m/E:m/rA:34cCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;s7;s5s6;s8;d1s10;s1;s1;s7s9;s8s9;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;s10;s12;s12;s13;s13;/rC:4.9256,2.7795,0;;.5073,-.869,0;.5073,.8746,0;1.5163,-.869,0;1.5163,.8746,0;3.575,-.5016,0;3.57,.5074,0;2.0197,-.0049,0;3.773,1.4866,0;3.9761,2.4657,0;5.1286,3.7587,0;5.672,2.1141,0;2.617,-.8182,0;2.6088,.8144,0;-.3822,-.3224,0;-.3831,.3213,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;4.072,-.4469,0;3.6814,-.9901,0;4.0675,.4576,0;3.2834,1.5881,0;4.2626,1.3851,0;4.7553,4.0914,0;5.6033,3.9156,0;6.1468,2.271,0;5.5705,1.6245,0;
Duplicates	DB00226_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00226_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00226_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00226_s0_p0.sdf