CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6851 (3098)

Formula C₉H₁₆N₃O₃

MW 214.24

InChIKey OZHCMJTXDLRZPF-OBQCEBINNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 31

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 30

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.74

logP 0.80476

PSA 102.98

MR 52.0567

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 90.78019

PM7_Total_Energy_ev -2757.30989

PM7_Electronic_Energy_ev -16472.35516

PM7_Dipole_Debye 12.68787

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.813

PM7_LUMO_Energy_ev -6.319

PM7_COSMO_Area_square_ang 261.88

PM7_COSMO_Volue_cubic_ang 272.48

PM7_Electron_Affinity_ev 6.319

PM7_Ionization_Energy_ev 13.813

PM7_Energy_Gap_ev 7.494

PM7_Global_Hardness_ev 3.747

PM7_Global_Softness_ev 0.26688017080330934

PM7_Chemical_Potential_ev -10.066

PM7_Electronigativity_ev 10.066

PM7_Back_Donation_Energy_ev -0.93675

PM7_Electrophilicity_ev 13.520730717907659

OPENEYE_Name 2-[[(1~{S})-1-methoxycarbonylpentyl]amino]-2-oxo-ethanediazonium

SMILES C(=O)(C[N+]#N)NC(C(=O)OC)CCCC

Canonical_SMILES CCCC[C@@H](C(=O)OC)NC(=O)C[N]#N

InChI 1/C9H15N3O3/c1-3-4-5-7(9(14)15-2)12-8(13)6-11-10/h7H,3-6H2,1-2H3/p+1/fC9H16N3O3/h12H/q+1

InChI_3D 1S/C9H16N3O3/c1-3-4-5-7(9(14)15-2)12-8(13)6-11-10/h7H,3-6H2,1-2H3,(H,12,13)/t7-/m0/s1

AuxInfo 1/5/N:3,4,6,7,8,5,9,1,2,10,11,12,13,14,15/F:m/CRV:11+1,13-1/rA:31cCCCCCCCCCNN+NOOOHHHHHHHHHHHHHHHH/rB:;;;s1;s3;s6;s7;s2s8;;s5t10;s1s9;d1;d2;s2s4;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s12;/rC:;.5,2.5981,0;3.4641,-.2679,0;-1,3.4641,0;-.5,-.866,0;2.5981,.2321,0;1.7321,.7321,0;.866,1.2321,0;0,1.7321,0;-1.5,-2.5981,0;-1,-1.7321,0;-.5,.866,0;1,0,0;1.5,2.5981,0;0,3.4641,0;3.7141,.1651,0;3.2141,-.701,0;3.8971,-.5179,0;-1,3.9641,0;-1,2.9641,0;-1.5,3.4641,0;-.067,-1.116,0;-.933,-.616,0;2.3481,-.201,0;2.8481,.6651,0;1.4821,.299,0;1.9821,1.1651,0;.616,.799,0;1.116,1.6651,0;-.433,1.9821,0;-1,.866,0;

Duplicates ChEBI6851;ChEBI74350_p0_t1;ChEBI74350_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6851.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6851.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6851.sdf

Formula	C₉H₁₆N₃O₃
MW	214.24
InChIKey	OZHCMJTXDLRZPF-OBQCEBINNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	31
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	30
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.74
logP	0.80476
PSA	102.98
MR	52.0567
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	90.78019
PM7_Total_Energy_ev	-2757.30989
PM7_Electronic_Energy_ev	-16472.35516
PM7_Dipole_Debye	12.68787
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.813
PM7_LUMO_Energy_ev	-6.319
PM7_COSMO_Area_square_ang	261.88
PM7_COSMO_Volue_cubic_ang	272.48
PM7_Electron_Affinity_ev	6.319
PM7_Ionization_Energy_ev	13.813
PM7_Energy_Gap_ev	7.494
PM7_Global_Hardness_ev	3.747
PM7_Global_Softness_ev	0.26688017080330934
PM7_Chemical_Potential_ev	-10.066
PM7_Electronigativity_ev	10.066
PM7_Back_Donation_Energy_ev	-0.93675
PM7_Electrophilicity_ev	13.520730717907659
OPENEYE_Name	2-[[(1~{S})-1-methoxycarbonylpentyl]amino]-2-oxo-ethanediazonium
SMILES	C(=O)(C[N+]#N)NC(C(=O)OC)CCCC
Canonical_SMILES	CCCC[C@@H](C(=O)OC)NC(=O)C[N]#N
InChI	1/C9H15N3O3/c1-3-4-5-7(9(14)15-2)12-8(13)6-11-10/h7H,3-6H2,1-2H3/p+1/fC9H16N3O3/h12H/q+1
InChI_3D	1S/C9H16N3O3/c1-3-4-5-7(9(14)15-2)12-8(13)6-11-10/h7H,3-6H2,1-2H3,(H,12,13)/t7-/m0/s1
AuxInfo	1/5/N:3,4,6,7,8,5,9,1,2,10,11,12,13,14,15/F:m/CRV:11+1,13-1/rA:31cCCCCCCCCCNN+NOOOHHHHHHHHHHHHHHHH/rB:;;;s1;s3;s6;s7;s2s8;;s5t10;s1s9;d1;d2;s2s4;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s12;/rC:;.5,2.5981,0;3.4641,-.2679,0;-1,3.4641,0;-.5,-.866,0;2.5981,.2321,0;1.7321,.7321,0;.866,1.2321,0;0,1.7321,0;-1.5,-2.5981,0;-1,-1.7321,0;-.5,.866,0;1,0,0;1.5,2.5981,0;0,3.4641,0;3.7141,.1651,0;3.2141,-.701,0;3.8971,-.5179,0;-1,3.9641,0;-1,2.9641,0;-1.5,3.4641,0;-.067,-1.116,0;-.933,-.616,0;2.3481,-.201,0;2.8481,.6651,0;1.4821,.299,0;1.9821,1.1651,0;.616,.799,0;1.116,1.6651,0;-.433,1.9821,0;-1,.866,0;
Duplicates	ChEBI6851;ChEBI74350_p0_t1;ChEBI74350_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6851.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6851.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6851.sdf