CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13452_s0 (11197)

Formula C₁₂H₂₁N₅O₃

MW 283.33

InChIKey QLTVVOATEHFXLT-VTORVXMGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 41

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.11

logP 1.2206

PSA 99.61

MR 75.2172

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.78445

PM7_Total_Energy_ev -3572.45752

PM7_Electronic_Energy_ev -24338.56858

PM7_Dipole_Debye 7.65197

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.09

PM7_LUMO_Energy_ev -0.669

PM7_COSMO_Area_square_ang 326.79

PM7_COSMO_Volue_cubic_ang 348.12

PM7_Electron_Affinity_ev 0.669

PM7_Ionization_Energy_ev 8.09

PM7_Energy_Gap_ev 7.421

PM7_Global_Hardness_ev 3.7105

PM7_Global_Softness_ev 0.2695054574855141

PM7_Chemical_Potential_ev -4.3795

PM7_Electronigativity_ev 4.3795

PM7_Back_Donation_Energy_ev -0.927625

PM7_Electrophilicity_ev 2.5845600660288373

OPENEYE_Name ethyl ~{N}-[[6-[ethyl-[(2~{R})-2-hydroxypropyl]amino]pyridazin-3-yl]amino]carbamate

SMILES c1cc(nnc1NNC(=O)OCC)N(CC)CC(C)O

Canonical_SMILES CCOC(=O)NNc1ccc(nn1)N(C[C@H](O)C)CC

InChI 1/C12H21N5O3/c1-4-17(8-9(3)18)11-7-6-10(13-15-11)14-16-12(19)20-5-2/h6-7,9,18H,4-5,8H2,1-3H3,(H,13,14)(H,16,19)/f/h14,16H

InChI_3D 1S/C12H21N5O3/c1-4-17(8-9(3)18)11-7-6-10(13-15-11)14-16-12(19)20-5-2/h6-7,9,18H,4-5,8H2,1-3H3,(H,13,14)(H,16,19)/t9-/m1/s1

AuxInfo 1/1/N:6,7,8,9,11,1,2,10,12,3,4,5,13,15,14,16,17,19,18,20/F:m/rA:41cCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;s6;;s7;s8s10;d3;d4s13;s3;s5s15;s4s9s10;d5;s12;s5s11;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s15;s16;s19;/rC:;.8674,-.4976,0;0,1.0051,0;1.7348,0,0;-2.5995,1.4976,0;2.5974,-2.5012,0;-5.199,1.9901,0;5.2003,.9952,0;2.5988,-1.5012,0;3.4668,-.0024,0;-4.3316,1.4926,0;4.3336,.4964,0;.8674,1.5126,0;1.7348,1.0051,0;-.8675,1.5026,0;-1.732,1.0001,0;2.6001,-.5012,0;-2.6024,2.4976,0;3.8348,1.3631,0;-3.4641,.9951,0;-.4327,-.2506,0;.8674,-.9976,0;2.0974,-2.5005,0;3.0974,-2.5019,0;2.5967,-3.0012,0;-5.4478,1.5563,0;-4.9503,2.4238,0;-5.6328,2.2388,0;5.4497,.5619,0;4.9509,1.4286,0;5.6336,1.2446,0;3.0987,-1.5019,0;2.0988,-1.5005,0;3.2174,.431,0;3.7162,-.4358,0;-4.5803,1.0589,0;-4.0828,1.9263,0;4.583,.063,0;-.8689,2.0026,0;-1.7306,.5001,0;4.0854,1.7958,0;

Duplicates DB13452_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13452_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13452_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13452_s0.sdf

Formula	C₁₂H₂₁N₅O₃
MW	283.33
InChIKey	QLTVVOATEHFXLT-VTORVXMGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	41
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.11
logP	1.2206
PSA	99.61
MR	75.2172
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.78445
PM7_Total_Energy_ev	-3572.45752
PM7_Electronic_Energy_ev	-24338.56858
PM7_Dipole_Debye	7.65197
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.09
PM7_LUMO_Energy_ev	-0.669
PM7_COSMO_Area_square_ang	326.79
PM7_COSMO_Volue_cubic_ang	348.12
PM7_Electron_Affinity_ev	0.669
PM7_Ionization_Energy_ev	8.09
PM7_Energy_Gap_ev	7.421
PM7_Global_Hardness_ev	3.7105
PM7_Global_Softness_ev	0.2695054574855141
PM7_Chemical_Potential_ev	-4.3795
PM7_Electronigativity_ev	4.3795
PM7_Back_Donation_Energy_ev	-0.927625
PM7_Electrophilicity_ev	2.5845600660288373
OPENEYE_Name	ethyl ~{N}-[[6-[ethyl-[(2~{R})-2-hydroxypropyl]amino]pyridazin-3-yl]amino]carbamate
SMILES	c1cc(nnc1NNC(=O)OCC)N(CC)CC(C)O
Canonical_SMILES	CCOC(=O)NNc1ccc(nn1)N(C[C@H](O)C)CC
InChI	1/C12H21N5O3/c1-4-17(8-9(3)18)11-7-6-10(13-15-11)14-16-12(19)20-5-2/h6-7,9,18H,4-5,8H2,1-3H3,(H,13,14)(H,16,19)/f/h14,16H
InChI_3D	1S/C12H21N5O3/c1-4-17(8-9(3)18)11-7-6-10(13-15-11)14-16-12(19)20-5-2/h6-7,9,18H,4-5,8H2,1-3H3,(H,13,14)(H,16,19)/t9-/m1/s1
AuxInfo	1/1/N:6,7,8,9,11,1,2,10,12,3,4,5,13,15,14,16,17,19,18,20/F:m/rA:41cCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;s6;;s7;s8s10;d3;d4s13;s3;s5s15;s4s9s10;d5;s12;s5s11;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s15;s16;s19;/rC:;.8674,-.4976,0;0,1.0051,0;1.7348,0,0;-2.5995,1.4976,0;2.5974,-2.5012,0;-5.199,1.9901,0;5.2003,.9952,0;2.5988,-1.5012,0;3.4668,-.0024,0;-4.3316,1.4926,0;4.3336,.4964,0;.8674,1.5126,0;1.7348,1.0051,0;-.8675,1.5026,0;-1.732,1.0001,0;2.6001,-.5012,0;-2.6024,2.4976,0;3.8348,1.3631,0;-3.4641,.9951,0;-.4327,-.2506,0;.8674,-.9976,0;2.0974,-2.5005,0;3.0974,-2.5019,0;2.5967,-3.0012,0;-5.4478,1.5563,0;-4.9503,2.4238,0;-5.6328,2.2388,0;5.4497,.5619,0;4.9509,1.4286,0;5.6336,1.2446,0;3.0987,-1.5019,0;2.0988,-1.5005,0;3.2174,.431,0;3.7162,-.4358,0;-4.5803,1.0589,0;-4.0828,1.9263,0;4.583,.063,0;-.8689,2.0026,0;-1.7306,.5001,0;4.0854,1.7958,0;
Duplicates	DB13452_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13452_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13452_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13452_s0.sdf