CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI21848_s0_p7 (7362)

Formula C₇H₁₇N₄O₂

MW 189.24

InChIKey XKCWNEVAXQCMGP-VRBCMEQHNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 31

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 30

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.69

logP -0.6988

PSA 120.22

MR 51.6567

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 64.68172

PM7_Total_Energy_ev -2418.50056

PM7_Electronic_Energy_ev -14716.68287

PM7_Dipole_Debye 7.63824

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.113

PM7_LUMO_Energy_ev -3.109

PM7_COSMO_Area_square_ang 216.77

PM7_COSMO_Volue_cubic_ang 235.43

PM7_Electron_Affinity_ev 3.109

PM7_Ionization_Energy_ev 13.113

PM7_Energy_Gap_ev 10.004

PM7_Global_Hardness_ev 5.002

PM7_Global_Softness_ev 0.19992003198720512

PM7_Chemical_Potential_ev -8.111

PM7_Electronigativity_ev 8.111

PM7_Back_Donation_Energy_ev -1.2505

PM7_Electrophilicity_ev 6.576201619352259

OPENEYE_Name (2~{S})-5-[[amino(azaniumylidene)methyl]-methyl-amino]-2-azaniumyl-pentanoate

SMILES C(=O)(C(CCCN(C(=[NH2+])N)C)[NH3+])[O-]

Canonical_SMILES OC(=O)[C@H](CCCN(C(=[NH2])N)C)[NH3+]

InChI 1/C7H16N4O2/c1-11(7(9)10)4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H3,9,10)(H,12,13)/p+1/fC7H17N4O2/h8H,9-10H2/q+1

InChI_3D 1S/C7H17N4O2/c1-11(7(9)10)4-2-3-5(8)6(12)13/h5H,2-4,8-10H2,1H3,(H,12,13)/p+1/t5-/m0/s1

AuxInfo 1/1/N:3,4,5,6,7,1,2,10,8,9,11,12,13/E:(9,10)(12,13)/F:m/E:m/rA:30cCCCCCCCN+NN+NOO-HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;d2;s2;s7;s2s3s6;d1;s1;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s8;s10;/rC:;2.9641,-3.866,0;3.8301,-2.366,0;1.2321,-1.866,0;.366,-1.366,0;2.0981,-2.366,0;-.5,-.866,0;2.0981,-4.366,0;3.8301,-4.366,0;-1.366,-.366,0;2.9641,-2.866,0;1,0,0;-.5,.866,0;4.0801,-2.799,0;3.5801,-1.933,0;4.2631,-2.116,0;1.4821,-1.433,0;.9821,-2.299,0;.116,-1.799,0;.616,-.933,0;1.8481,-2.799,0;2.3481,-1.933,0;-.75,-1.299,0;1.6651,-4.116,0;3.8301,-4.866,0;4.2631,-4.116,0;-1.616,-.799,0;-1.116,.067,0;2.0981,-4.866,0;-1.799,-.116,0;

Duplicates ChEBI21848_s0_p7;ChEBI144928

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21848_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21848_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21848_s0_p7.sdf

Formula	C₇H₁₇N₄O₂
MW	189.24
InChIKey	XKCWNEVAXQCMGP-VRBCMEQHNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	31
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	30
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.69
logP	-0.6988
PSA	120.22
MR	51.6567
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	64.68172
PM7_Total_Energy_ev	-2418.50056
PM7_Electronic_Energy_ev	-14716.68287
PM7_Dipole_Debye	7.63824
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.113
PM7_LUMO_Energy_ev	-3.109
PM7_COSMO_Area_square_ang	216.77
PM7_COSMO_Volue_cubic_ang	235.43
PM7_Electron_Affinity_ev	3.109
PM7_Ionization_Energy_ev	13.113
PM7_Energy_Gap_ev	10.004
PM7_Global_Hardness_ev	5.002
PM7_Global_Softness_ev	0.19992003198720512
PM7_Chemical_Potential_ev	-8.111
PM7_Electronigativity_ev	8.111
PM7_Back_Donation_Energy_ev	-1.2505
PM7_Electrophilicity_ev	6.576201619352259
OPENEYE_Name	(2~{S})-5-[[amino(azaniumylidene)methyl]-methyl-amino]-2-azaniumyl-pentanoate
SMILES	C(=O)(C(CCCN(C(=[NH2+])N)C)[NH3+])[O-]
Canonical_SMILES	OC(=O)[C@H](CCCN(C(=[NH2])N)C)[NH3+]
InChI	1/C7H16N4O2/c1-11(7(9)10)4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H3,9,10)(H,12,13)/p+1/fC7H17N4O2/h8H,9-10H2/q+1
InChI_3D	1S/C7H17N4O2/c1-11(7(9)10)4-2-3-5(8)6(12)13/h5H,2-4,8-10H2,1H3,(H,12,13)/p+1/t5-/m0/s1
AuxInfo	1/1/N:3,4,5,6,7,1,2,10,8,9,11,12,13/E:(9,10)(12,13)/F:m/E:m/rA:30cCCCCCCCN+NN+NOO-HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;d2;s2;s7;s2s3s6;d1;s1;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s8;s10;/rC:;2.9641,-3.866,0;3.8301,-2.366,0;1.2321,-1.866,0;.366,-1.366,0;2.0981,-2.366,0;-.5,-.866,0;2.0981,-4.366,0;3.8301,-4.366,0;-1.366,-.366,0;2.9641,-2.866,0;1,0,0;-.5,.866,0;4.0801,-2.799,0;3.5801,-1.933,0;4.2631,-2.116,0;1.4821,-1.433,0;.9821,-2.299,0;.116,-1.799,0;.616,-.933,0;1.8481,-2.799,0;2.3481,-1.933,0;-.75,-1.299,0;1.6651,-4.116,0;3.8301,-4.866,0;4.2631,-4.116,0;-1.616,-.799,0;-1.116,.067,0;2.0981,-4.866,0;-1.799,-.116,0;
Duplicates	ChEBI21848_s0_p7;ChEBI144928
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21848_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21848_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21848_s0_p7.sdf