CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19332 (7113)

Formula C₇H₁₁N₃

MW 137.18

InChIKey YYDRNPOEMZZTPM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 3

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 -0.06

logP 2.4852

PSA 78.06

MR 44.6212

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.11839

PM7_Total_Energy_ev -1567.46236

PM7_Electronic_Energy_ev -8189.55989

PM7_Dipole_Debye 0.82394

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -7.853

PM7_LUMO_Energy_ev 1.074

PM7_COSMO_Area_square_ang 175.41

PM7_COSMO_Volue_cubic_ang 173.14

PM7_Electron_Affinity_ev -1.074

PM7_Ionization_Energy_ev 7.853

PM7_Energy_Gap_ev 8.927

PM7_Global_Hardness_ev 4.4635

PM7_Global_Softness_ev 0.2240394309398454

PM7_Chemical_Potential_ev -3.3895

PM7_Electronigativity_ev 3.3895

PM7_Back_Donation_Energy_ev -1.115875

PM7_Electrophilicity_ev 1.2869620533213846

OPENEYE_Name 2-methylbenzene-1,3,5-triamine

SMILES c1c(cc(c(c1N)C)N)N

Canonical_SMILES Nc1cc(N)c(c(c1)N)C

InChI 1/C7H11N3/c1-4-6(9)2-5(8)3-7(4)10/h2-3H,8-10H2,1H3

InChI_3D 1S/C7H11N3/c1-4-6(9)2-5(8)3-7(4)10/h2-3H,8-10H2,1H3

AuxInfo 1/0/N:7,1,2,3,4,5,6,8,9,10/E:(2,3)(6,7)(9,10)/rA:21nCCCCCCCNNNHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s3;s4;s5;s6;s1;s2;s7;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;2.3856,2.3732,0;-2.3818,-.3797,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-2.381,-.8797,0;-2.8151,-.1303,0;2.1662,.2456,0;1.7321,-.5038,0;-.433,3.2604,0;.433,3.2604,0;

Duplicates ChEBI19332

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19332.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19332.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19332.sdf

Formula	C₇H₁₁N₃
MW	137.18
InChIKey	YYDRNPOEMZZTPM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	3
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	-0.06
logP	2.4852
PSA	78.06
MR	44.6212
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.11839
PM7_Total_Energy_ev	-1567.46236
PM7_Electronic_Energy_ev	-8189.55989
PM7_Dipole_Debye	0.82394
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-7.853
PM7_LUMO_Energy_ev	1.074
PM7_COSMO_Area_square_ang	175.41
PM7_COSMO_Volue_cubic_ang	173.14
PM7_Electron_Affinity_ev	-1.074
PM7_Ionization_Energy_ev	7.853
PM7_Energy_Gap_ev	8.927
PM7_Global_Hardness_ev	4.4635
PM7_Global_Softness_ev	0.2240394309398454
PM7_Chemical_Potential_ev	-3.3895
PM7_Electronigativity_ev	3.3895
PM7_Back_Donation_Energy_ev	-1.115875
PM7_Electrophilicity_ev	1.2869620533213846
OPENEYE_Name	2-methylbenzene-1,3,5-triamine
SMILES	c1c(cc(c(c1N)C)N)N
Canonical_SMILES	Nc1cc(N)c(c(c1)N)C
InChI	1/C7H11N3/c1-4-6(9)2-5(8)3-7(4)10/h2-3H,8-10H2,1H3
InChI_3D	1S/C7H11N3/c1-4-6(9)2-5(8)3-7(4)10/h2-3H,8-10H2,1H3
AuxInfo	1/0/N:7,1,2,3,4,5,6,8,9,10/E:(2,3)(6,7)(9,10)/rA:21nCCCCCCCNNNHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s3;s4;s5;s6;s1;s2;s7;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;2.3856,2.3732,0;-2.3818,-.3797,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-2.381,-.8797,0;-2.8151,-.1303,0;2.1662,.2456,0;1.7321,-.5038,0;-.433,3.2604,0;.433,3.2604,0;
Duplicates	ChEBI19332
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19332.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19332.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19332.sdf