CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05003_s0_p0_t1 (5309)

Formula C₄H₆N₃O

MW 112.11

InChIKey BIXBBIPTYBJTRY-OBIMHHBDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 14

Number_Heavy_Atoms 8

Number_Rings 2

Number_Bonds 15

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.35

logP -0.0483

PSA 58.13

MR 35.7841

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 197.30825

PM7_Total_Energy_ev -1417.03058

PM7_Electronic_Energy_ev -6095.80528

PM7_Dipole_Debye 8.40441

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.466

PM7_LUMO_Energy_ev -6.013

PM7_COSMO_Area_square_ang 137.16

PM7_COSMO_Volue_cubic_ang 126.09

PM7_Electron_Affinity_ev 6.013

PM7_Ionization_Energy_ev 15.466

PM7_Energy_Gap_ev 9.453

PM7_Global_Hardness_ev 4.7265

PM7_Global_Softness_ev 0.21157304559399132

PM7_Chemical_Potential_ev -10.7395

PM7_Electronigativity_ev 10.7395

PM7_Back_Donation_Energy_ev -1.181625

PM7_Electrophilicity_ev 12.201085396170528

OPENEYE_Name [(5~{R})-2-oxo-1,3-diazabicyclo[3.1.0]hexan-4-ylidene]ammonium

SMILES C1(=[NH2+])C2CN2C(=O)N1

Canonical_SMILES [NH2]=C1NC(=O)N2[C@@H]1C2

InChI 1/C4H5N3O/c5-3-2-1-7(2)4(8)6-3/h2H,1H2,(H2,5,6,8)/p+1/fC4H6N3O/h6H,5H2/q+1

InChI_3D 1S/C4H6N3O/c5-3-2-1-7(2)4(8)6-3/h2H,1,5H2,(H,6,8)/t2-,7-/m1/s1

AuxInfo 1/1/N:3,4,1,2,7,5,6,8/F:m/rA:14cCCCCNNN+OHHHHHH/rB:;;s1s3;s1s2;s2s3s4;d1;d2;s3;s3;s4;s5;s7;s7;/rC:.5879,.809,0;.5879,-.809,0;2.405,-.0001,0;1.5389,.5,0;;1.5389,-.5,0;.2789,1.7601,0;.2789,-1.7601,0;2.7264,.3829,0;2.7264,-.3832,0;1.7423,.9568,0;-.5,0,0;-.2101,1.8641,0;.6135,2.1316,0;

Duplicates DB05003_s0_p0_t1;DB05003_s0_p7_t0;DB05003_s0_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05003_s0_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05003_s0_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05003_s0_p0_t1.sdf

Formula	C₄H₆N₃O
MW	112.11
InChIKey	BIXBBIPTYBJTRY-OBIMHHBDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	14
Number_Heavy_Atoms	8
Number_Rings	2
Number_Bonds	15
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.35
logP	-0.0483
PSA	58.13
MR	35.7841
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	197.30825
PM7_Total_Energy_ev	-1417.03058
PM7_Electronic_Energy_ev	-6095.80528
PM7_Dipole_Debye	8.40441
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.466
PM7_LUMO_Energy_ev	-6.013
PM7_COSMO_Area_square_ang	137.16
PM7_COSMO_Volue_cubic_ang	126.09
PM7_Electron_Affinity_ev	6.013
PM7_Ionization_Energy_ev	15.466
PM7_Energy_Gap_ev	9.453
PM7_Global_Hardness_ev	4.7265
PM7_Global_Softness_ev	0.21157304559399132
PM7_Chemical_Potential_ev	-10.7395
PM7_Electronigativity_ev	10.7395
PM7_Back_Donation_Energy_ev	-1.181625
PM7_Electrophilicity_ev	12.201085396170528
OPENEYE_Name	[(5~{R})-2-oxo-1,3-diazabicyclo[3.1.0]hexan-4-ylidene]ammonium
SMILES	C1(=[NH2+])C2CN2C(=O)N1
Canonical_SMILES	[NH2]=C1NC(=O)N2[C@@H]1C2
InChI	1/C4H5N3O/c5-3-2-1-7(2)4(8)6-3/h2H,1H2,(H2,5,6,8)/p+1/fC4H6N3O/h6H,5H2/q+1
InChI_3D	1S/C4H6N3O/c5-3-2-1-7(2)4(8)6-3/h2H,1,5H2,(H,6,8)/t2-,7-/m1/s1
AuxInfo	1/1/N:3,4,1,2,7,5,6,8/F:m/rA:14cCCCCNNN+OHHHHHH/rB:;;s1s3;s1s2;s2s3s4;d1;d2;s3;s3;s4;s5;s7;s7;/rC:.5879,.809,0;.5879,-.809,0;2.405,-.0001,0;1.5389,.5,0;;1.5389,-.5,0;.2789,1.7601,0;.2789,-1.7601,0;2.7264,.3829,0;2.7264,-.3832,0;1.7423,.9568,0;-.5,0,0;-.2101,1.8641,0;.6135,2.1316,0;
Duplicates	DB05003_s0_p0_t1;DB05003_s0_p7_t0;DB05003_s0_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05003_s0_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05003_s0_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05003_s0_p0_t1.sdf