CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34237 (10790)

Formula C₇H₁₀N₂

MW 122.17

InChIKey VOZKAJLKRJDJLL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.71

logP 2.3218

PSA 52.04

MR 40.2168

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.29334

PM7_Total_Energy_ev -1367.53143

PM7_Electronic_Energy_ev -6765.91558

PM7_Dipole_Debye 1.53458

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -7.867

PM7_LUMO_Energy_ev 0.699

PM7_COSMO_Area_square_ang 164.23

PM7_COSMO_Volue_cubic_ang 159.72

PM7_Electron_Affinity_ev -0.699

PM7_Ionization_Energy_ev 7.867

PM7_Energy_Gap_ev 8.566

PM7_Global_Hardness_ev 4.283

PM7_Global_Softness_ev 0.23348120476301656

PM7_Chemical_Potential_ev -3.584

PM7_Electronigativity_ev 3.584

PM7_Back_Donation_Energy_ev -1.07075

PM7_Electrophilicity_ev 1.4995395750642073

OPENEYE_Name 4-methylbenzene-1,3-diamine

SMILES c1cc(cc(c1C)N)N

Canonical_SMILES Nc1ccc(c(c1)N)C

InChI 1/C7H10N2/c1-5-2-3-6(8)4-7(5)9/h2-4H,8-9H2,1H3

InChI_3D 1S/C7H10N2/c1-5-2-3-6(8)4-7(5)9/h2-4H,8-9H2,1H3

AuxInfo 1/0/N:7,1,2,3,4,5,6,8,9/rA:19nCCCCCCCNNHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;s5;s6;s1;s2;s3;s7;s7;s7;s8;s8;s9;s9;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1662,.2456,0;1.7321,-.5038,0;-.433,3.2604,0;.433,3.2604,0;

Duplicates ChEBI34237

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34237.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34237.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34237.sdf

Formula	C₇H₁₀N₂
MW	122.17
InChIKey	VOZKAJLKRJDJLL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.71
logP	2.3218
PSA	52.04
MR	40.2168
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.29334
PM7_Total_Energy_ev	-1367.53143
PM7_Electronic_Energy_ev	-6765.91558
PM7_Dipole_Debye	1.53458
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-7.867
PM7_LUMO_Energy_ev	0.699
PM7_COSMO_Area_square_ang	164.23
PM7_COSMO_Volue_cubic_ang	159.72
PM7_Electron_Affinity_ev	-0.699
PM7_Ionization_Energy_ev	7.867
PM7_Energy_Gap_ev	8.566
PM7_Global_Hardness_ev	4.283
PM7_Global_Softness_ev	0.23348120476301656
PM7_Chemical_Potential_ev	-3.584
PM7_Electronigativity_ev	3.584
PM7_Back_Donation_Energy_ev	-1.07075
PM7_Electrophilicity_ev	1.4995395750642073
OPENEYE_Name	4-methylbenzene-1,3-diamine
SMILES	c1cc(cc(c1C)N)N
Canonical_SMILES	Nc1ccc(c(c1)N)C
InChI	1/C7H10N2/c1-5-2-3-6(8)4-7(5)9/h2-4H,8-9H2,1H3
InChI_3D	1S/C7H10N2/c1-5-2-3-6(8)4-7(5)9/h2-4H,8-9H2,1H3
AuxInfo	1/0/N:7,1,2,3,4,5,6,8,9/rA:19nCCCCCCCNNHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;s5;s6;s1;s2;s3;s7;s7;s7;s8;s8;s9;s9;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1662,.2456,0;1.7321,-.5038,0;-.433,3.2604,0;.433,3.2604,0;
Duplicates	ChEBI34237
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34237.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34237.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34237.sdf