CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35095_m2 (11484)

Formula C₈H₁₀N₃

MW 148.19

InChIKey MOXBCYIWIODTKI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 21

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.77

logP 1.96356

PSA 50.82

MR 43.759

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 239.96236

PM7_Total_Energy_ev -1667.31501

PM7_Electronic_Energy_ev -8704.61703

PM7_Dipole_Debye 1.09437

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -12.406

PM7_LUMO_Energy_ev -5.489

PM7_COSMO_Area_square_ang 191.49

PM7_COSMO_Volue_cubic_ang 191.05

PM7_Electron_Affinity_ev 5.489

PM7_Ionization_Energy_ev 12.406

PM7_Energy_Gap_ev 6.917

PM7_Global_Hardness_ev 3.4585

PM7_Global_Softness_ev 0.28914269191846176

PM7_Chemical_Potential_ev -8.9475

PM7_Electronigativity_ev 8.9475

PM7_Back_Donation_Energy_ev -0.864625

PM7_Electrophilicity_ev 11.574057575538529

OPENEYE_Name 4-(dimethylamino)benzenediazonium

SMILES c1cc(ccc1[N+]#N)N(C)C

Canonical_SMILES N#[N]c1ccc(cc1)N(C)C

InChI 1/C8H10N3/c1-11(2)8-5-3-7(10-9)4-6-8/h3-6H,1-2H3/q+1

InChI_3D 1S/C8H10N3/c1-11(2)8-5-3-7(10-9)4-6-8/h3-6H,1-2H3

AuxInfo 1/0/N:7,8,1,2,3,4,5,6,9,10,11/E:(1,2)(3,4)(5,6)/CRV:10+1/rA:21nCCCCCCCCNN+NHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5t9;s6s7s8;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,3.5104,0;.866,3.5104,0;0,-2,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.616,3.9434,0;1.116,3.0774,0;1.299,3.7604,0;

Duplicates ChEBI35095_m2;ChEBI38898

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35095_m2.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35095_m2.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35095_m2.sdf

Formula	C₈H₁₀N₃
MW	148.19
InChIKey	MOXBCYIWIODTKI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	21
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.77
logP	1.96356
PSA	50.82
MR	43.759
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	239.96236
PM7_Total_Energy_ev	-1667.31501
PM7_Electronic_Energy_ev	-8704.61703
PM7_Dipole_Debye	1.09437
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-12.406
PM7_LUMO_Energy_ev	-5.489
PM7_COSMO_Area_square_ang	191.49
PM7_COSMO_Volue_cubic_ang	191.05
PM7_Electron_Affinity_ev	5.489
PM7_Ionization_Energy_ev	12.406
PM7_Energy_Gap_ev	6.917
PM7_Global_Hardness_ev	3.4585
PM7_Global_Softness_ev	0.28914269191846176
PM7_Chemical_Potential_ev	-8.9475
PM7_Electronigativity_ev	8.9475
PM7_Back_Donation_Energy_ev	-0.864625
PM7_Electrophilicity_ev	11.574057575538529
OPENEYE_Name	4-(dimethylamino)benzenediazonium
SMILES	c1cc(ccc1[N+]#N)N(C)C
Canonical_SMILES	N#[N]c1ccc(cc1)N(C)C
InChI	1/C8H10N3/c1-11(2)8-5-3-7(10-9)4-6-8/h3-6H,1-2H3/q+1
InChI_3D	1S/C8H10N3/c1-11(2)8-5-3-7(10-9)4-6-8/h3-6H,1-2H3
AuxInfo	1/0/N:7,8,1,2,3,4,5,6,9,10,11/E:(1,2)(3,4)(5,6)/CRV:10+1/rA:21nCCCCCCCCNN+NHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5t9;s6s7s8;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,3.5104,0;.866,3.5104,0;0,-2,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.616,3.9434,0;1.116,3.0774,0;1.299,3.7604,0;
Duplicates	ChEBI35095_m2;ChEBI38898
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35095_m2.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35095_m2.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35095_m2.sdf