CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10618_m1_s0_p7 (4773)

Formula C₇H₁₀N₃

MW 136.18

InChIKey WPANETAWYGDRLL-JYCNJVCGNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 20

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.33

logP 2.1483

PSA 78.06

MR 43.0732

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 169.66118

PM7_Total_Energy_ev -1547.26914

PM7_Electronic_Energy_ev -7853.03712

PM7_Dipole_Debye 5.44192

PM7_Point_Group C2

PM7_HOMO_Energy_ev -12.238

PM7_LUMO_Energy_ev -4.471

PM7_COSMO_Area_square_ang 175.43

PM7_COSMO_Volue_cubic_ang 171.79

PM7_Electron_Affinity_ev 4.471

PM7_Ionization_Energy_ev 12.238

PM7_Energy_Gap_ev 7.767

PM7_Global_Hardness_ev 3.8835

PM7_Global_Softness_ev 0.25749967812540236

PM7_Chemical_Potential_ev -8.3545

PM7_Electronigativity_ev 8.3545

PM7_Back_Donation_Energy_ev -0.970875

PM7_Electrophilicity_ev 8.986438811638985

OPENEYE_Name [amino-(4-aminophenyl)methylene]ammonium

SMILES c1cc(ccc1C(=[NH2+])N)N

Canonical_SMILES Nc1ccc(cc1)C(=[NH2])N

InChI 1/C7H9N3/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H3,9,10)/p+1/fC7H10N3/h9-10H2/q+1

InChI_3D 1S/C7H10N3/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8-10H2

AuxInfo 1/1/N:1,2,3,4,5,6,7,9,8,10/E:(1,2)(3,4)(9,10)/F:m/E:m/rA:20nCCCCCCCN+NNHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;s6;s7;s1;s2;s3;s4;s8;s9;s9;s10;s10;s8;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;0,3.0104,0;-.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.866,-2,0;-.433,3.2604,0;.433,3.2604,0;-.866,-2,0;-1.299,-1.25,0;1.299,-1.25,0;

Duplicates ChEBI10618_m1_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10618_m1_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10618_m1_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10618_m1_s0_p7.sdf

Formula	C₇H₁₀N₃
MW	136.18
InChIKey	WPANETAWYGDRLL-JYCNJVCGNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	20
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.33
logP	2.1483
PSA	78.06
MR	43.0732
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	169.66118
PM7_Total_Energy_ev	-1547.26914
PM7_Electronic_Energy_ev	-7853.03712
PM7_Dipole_Debye	5.44192
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-12.238
PM7_LUMO_Energy_ev	-4.471
PM7_COSMO_Area_square_ang	175.43
PM7_COSMO_Volue_cubic_ang	171.79
PM7_Electron_Affinity_ev	4.471
PM7_Ionization_Energy_ev	12.238
PM7_Energy_Gap_ev	7.767
PM7_Global_Hardness_ev	3.8835
PM7_Global_Softness_ev	0.25749967812540236
PM7_Chemical_Potential_ev	-8.3545
PM7_Electronigativity_ev	8.3545
PM7_Back_Donation_Energy_ev	-0.970875
PM7_Electrophilicity_ev	8.986438811638985
OPENEYE_Name	[amino-(4-aminophenyl)methylene]ammonium
SMILES	c1cc(ccc1C(=[NH2+])N)N
Canonical_SMILES	Nc1ccc(cc1)C(=[NH2])N
InChI	1/C7H9N3/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H3,9,10)/p+1/fC7H10N3/h9-10H2/q+1
InChI_3D	1S/C7H10N3/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8-10H2
AuxInfo	1/1/N:1,2,3,4,5,6,7,9,8,10/E:(1,2)(3,4)(9,10)/F:m/E:m/rA:20nCCCCCCCN+NNHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;s6;s7;s1;s2;s3;s4;s8;s9;s9;s10;s10;s8;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;0,3.0104,0;-.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.866,-2,0;-.433,3.2604,0;.433,3.2604,0;-.866,-2,0;-1.299,-1.25,0;1.299,-1.25,0;
Duplicates	ChEBI10618_m1_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10618_m1_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10618_m1_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10618_m1_s0_p7.sdf