CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13625_s0_p0 (11400)

Formula C₁₃H₂₁N₃O₃

MW 267.33

InChIKey KEMXXQOFIRIICG-CDZRGBSPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 40

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.13

logP 2.4685

PSA 107.61

MR 74.0696

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.24686

PM7_Total_Energy_ev -3325.52989

PM7_Electronic_Energy_ev -22892.17713

PM7_Dipole_Debye 3.89634

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.682

PM7_LUMO_Energy_ev -0.043

PM7_COSMO_Area_square_ang 308.06

PM7_COSMO_Volue_cubic_ang 333.88

PM7_Electron_Affinity_ev 0.043

PM7_Ionization_Energy_ev 8.682

PM7_Energy_Gap_ev 8.639

PM7_Global_Hardness_ev 4.3195

PM7_Global_Softness_ev 0.23150827642088204

PM7_Chemical_Potential_ev -4.3625

PM7_Electronigativity_ev 4.3625

PM7_Back_Donation_Energy_ev -1.079875

PM7_Electrophilicity_ev 2.202964029401551

OPENEYE_Name [5-[(1~{S})-2-(~{tert}-butylamino)-1-hydroxy-ethyl]-2-hydroxy-phenyl]urea

SMILES c1cc(c(cc1C(CNC(C)(C)C)O)NC(=O)N)O

Canonical_SMILES NC(=O)Nc1cc(ccc1O)[C@@H](CNC(C)(C)C)O

InChI 1/C13H21N3O3/c1-13(2,3)15-7-11(18)8-4-5-10(17)9(6-8)16-12(14)19/h4-6,11,15,17-18H,7H2,1-3H3,(H3,14,16,19)/f/h16H,14H2

InChI_3D 1S/C13H21N3O3/c1-13(2,3)15-7-11(18)8-4-5-10(17)9(6-8)16-12(14)19/h4-6,11,15,17-18H,7H2,1-3H3,(H3,14,16,19)/t11-/m1/s1

AuxInfo 1/1/N:8,9,10,1,2,3,11,4,5,6,12,7,13,14,16,15,18,19,17/E:(1,2,3)/F:m/E:m/rA:40cCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;;;;s4s11;s8s9s10;s7;s5s7;s11s13;d7;s6;s12;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s14;s14;s15;s16;s18;s19;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;1.7379,3.0001,0;3,-3.4821,0;3.366,-2.116,0;1.634,-3.116,0;1,-1.75,0;0,-1.75,0;2.5,-2.616,0;2.6054,3.4976,0;1.735,2.0001,0;2,-1.75,0;.8734,3.5027,0;0,3.0104,0;0,-2.75,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;2.567,-3.7321,0;3.433,-3.2321,0;3.25,-3.9151,0;3.616,-2.549,0;3.116,-1.683,0;3.799,-1.866,0;1.384,-2.683,0;1.884,-3.549,0;1.201,-3.366,0;1,-1.25,0;1,-2.25,0;-.5,-1.75,0;2.6069,3.9976,0;3.0377,3.2463,0;2.1673,1.7489,0;2.25,-1.317,0;-.433,3.2604,0;-.433,-3,0;

Duplicates DB13625_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13625_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13625_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13625_s0_p0.sdf

Formula	C₁₃H₂₁N₃O₃
MW	267.33
InChIKey	KEMXXQOFIRIICG-CDZRGBSPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	40
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.13
logP	2.4685
PSA	107.61
MR	74.0696
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.24686
PM7_Total_Energy_ev	-3325.52989
PM7_Electronic_Energy_ev	-22892.17713
PM7_Dipole_Debye	3.89634
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.682
PM7_LUMO_Energy_ev	-0.043
PM7_COSMO_Area_square_ang	308.06
PM7_COSMO_Volue_cubic_ang	333.88
PM7_Electron_Affinity_ev	0.043
PM7_Ionization_Energy_ev	8.682
PM7_Energy_Gap_ev	8.639
PM7_Global_Hardness_ev	4.3195
PM7_Global_Softness_ev	0.23150827642088204
PM7_Chemical_Potential_ev	-4.3625
PM7_Electronigativity_ev	4.3625
PM7_Back_Donation_Energy_ev	-1.079875
PM7_Electrophilicity_ev	2.202964029401551
OPENEYE_Name	[5-[(1~{S})-2-(~{tert}-butylamino)-1-hydroxy-ethyl]-2-hydroxy-phenyl]urea
SMILES	c1cc(c(cc1C(CNC(C)(C)C)O)NC(=O)N)O
Canonical_SMILES	NC(=O)Nc1cc(ccc1O)[C@@H](CNC(C)(C)C)O
InChI	1/C13H21N3O3/c1-13(2,3)15-7-11(18)8-4-5-10(17)9(6-8)16-12(14)19/h4-6,11,15,17-18H,7H2,1-3H3,(H3,14,16,19)/f/h16H,14H2
InChI_3D	1S/C13H21N3O3/c1-13(2,3)15-7-11(18)8-4-5-10(17)9(6-8)16-12(14)19/h4-6,11,15,17-18H,7H2,1-3H3,(H3,14,16,19)/t11-/m1/s1
AuxInfo	1/1/N:8,9,10,1,2,3,11,4,5,6,12,7,13,14,16,15,18,19,17/E:(1,2,3)/F:m/E:m/rA:40cCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;;;;s4s11;s8s9s10;s7;s5s7;s11s13;d7;s6;s12;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s14;s14;s15;s16;s18;s19;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;1.7379,3.0001,0;3,-3.4821,0;3.366,-2.116,0;1.634,-3.116,0;1,-1.75,0;0,-1.75,0;2.5,-2.616,0;2.6054,3.4976,0;1.735,2.0001,0;2,-1.75,0;.8734,3.5027,0;0,3.0104,0;0,-2.75,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;2.567,-3.7321,0;3.433,-3.2321,0;3.25,-3.9151,0;3.616,-2.549,0;3.116,-1.683,0;3.799,-1.866,0;1.384,-2.683,0;1.884,-3.549,0;1.201,-3.366,0;1,-1.25,0;1,-2.25,0;-.5,-1.75,0;2.6069,3.9976,0;3.0377,3.2463,0;2.1673,1.7489,0;2.25,-1.317,0;-.433,3.2604,0;-.433,-3,0;
Duplicates	DB13625_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13625_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13625_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13625_s0_p0.sdf