CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13221_s0 (10951)

Formula C₉H₁₆N₂O₂

MW 184.24

InChIKey KSUUMAWCGDNLFK-XGEAKUCANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.11

logP 2.1208

PSA 72.19

MR 51.2011

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.97258

PM7_Total_Energy_ev -2285.02392

PM7_Electronic_Energy_ev -13460.65928

PM7_Dipole_Debye 7.0155

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.125

PM7_LUMO_Energy_ev 0.665

PM7_COSMO_Area_square_ang 232.46

PM7_COSMO_Volue_cubic_ang 246.53

PM7_Electron_Affinity_ev -0.665

PM7_Ionization_Energy_ev 10.125

PM7_Energy_Gap_ev 10.79

PM7_Global_Hardness_ev 5.395

PM7_Global_Softness_ev 0.18535681186283595

PM7_Chemical_Potential_ev -4.73

PM7_Electronigativity_ev 4.73

PM7_Back_Donation_Energy_ev -1.34875

PM7_Electrophilicity_ev 2.073484708063021

OPENEYE_Name (2~{R})-~{N}-carbamoyl-2-isopropyl-pent-4-enamide

SMILES C=CCC(C(=O)NC(=O)N)C(C)C

Canonical_SMILES C=CC[C@@H](C(=O)NC(=O)N)C(C)C

InChI 1/C9H16N2O2/c1-4-5-7(6(2)3)8(12)11-9(10)13/h4,6-7H,1,5H2,2-3H3,(H3,10,11,12,13)/f/h11H,10H2

InChI_3D 1S/C9H16N2O2/c1-4-5-7(6(2)3)8(12)11-9(10)13/h4,6-7H,1,5H2,2-3H3,(H3,10,11,12,13)/t7-/m1/s1

AuxInfo 1/1/N:1,5,6,2,7,9,8,3,4,10,11,12,13/E:(2,3)/F:m/E:m/rA:29cCCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:d1;;;;;s2;s3s7;s5s6s8;s4;s3s4;d3;d4;s1;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s8;s9;s10;s10;s11;/rC:;1,0,0;1.134,2.2321,0;.2679,3.7321,0;3.366,2.0981,0;3,3.4641,0;1.5,.866,0;2,1.7321,0;2.5,2.5981,0;.2679,4.7321,0;1.134,3.2321,0;.2679,1.7321,0;-.5981,3.2321,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;3.116,1.6651,0;3.616,2.5311,0;3.799,1.8481,0;3.433,3.2141,0;2.567,3.7141,0;3.25,3.8971,0;1.933,.616,0;1.067,1.116,0;2.433,1.4821,0;2.067,2.8481,0;.701,4.9821,0;-.1651,4.9821,0;1.567,3.4821,0;

Duplicates DB13221_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13221_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13221_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13221_s0.sdf

Formula	C₉H₁₆N₂O₂
MW	184.24
InChIKey	KSUUMAWCGDNLFK-XGEAKUCANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.11
logP	2.1208
PSA	72.19
MR	51.2011
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.97258
PM7_Total_Energy_ev	-2285.02392
PM7_Electronic_Energy_ev	-13460.65928
PM7_Dipole_Debye	7.0155
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.125
PM7_LUMO_Energy_ev	0.665
PM7_COSMO_Area_square_ang	232.46
PM7_COSMO_Volue_cubic_ang	246.53
PM7_Electron_Affinity_ev	-0.665
PM7_Ionization_Energy_ev	10.125
PM7_Energy_Gap_ev	10.79
PM7_Global_Hardness_ev	5.395
PM7_Global_Softness_ev	0.18535681186283595
PM7_Chemical_Potential_ev	-4.73
PM7_Electronigativity_ev	4.73
PM7_Back_Donation_Energy_ev	-1.34875
PM7_Electrophilicity_ev	2.073484708063021
OPENEYE_Name	(2~{R})-~{N}-carbamoyl-2-isopropyl-pent-4-enamide
SMILES	C=CCC(C(=O)NC(=O)N)C(C)C
Canonical_SMILES	C=CC[C@@H](C(=O)NC(=O)N)C(C)C
InChI	1/C9H16N2O2/c1-4-5-7(6(2)3)8(12)11-9(10)13/h4,6-7H,1,5H2,2-3H3,(H3,10,11,12,13)/f/h11H,10H2
InChI_3D	1S/C9H16N2O2/c1-4-5-7(6(2)3)8(12)11-9(10)13/h4,6-7H,1,5H2,2-3H3,(H3,10,11,12,13)/t7-/m1/s1
AuxInfo	1/1/N:1,5,6,2,7,9,8,3,4,10,11,12,13/E:(2,3)/F:m/E:m/rA:29cCCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:d1;;;;;s2;s3s7;s5s6s8;s4;s3s4;d3;d4;s1;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s8;s9;s10;s10;s11;/rC:;1,0,0;1.134,2.2321,0;.2679,3.7321,0;3.366,2.0981,0;3,3.4641,0;1.5,.866,0;2,1.7321,0;2.5,2.5981,0;.2679,4.7321,0;1.134,3.2321,0;.2679,1.7321,0;-.5981,3.2321,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;3.116,1.6651,0;3.616,2.5311,0;3.799,1.8481,0;3.433,3.2141,0;2.567,3.7141,0;3.25,3.8971,0;1.933,.616,0;1.067,1.116,0;2.433,1.4821,0;2.067,2.8481,0;.701,4.9821,0;-.1651,4.9821,0;1.567,3.4821,0;
Duplicates	DB13221_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13221_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13221_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13221_s0.sdf