CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34913_m1_p0 (11345)

Formula C₁₇H₂₂N₂

MW 254.37

InChIKey CHOBRHHOYQKCOU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.76

logP 3.2548

PSA 6.48

MR 82.453

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.20149

PM7_Total_Energy_ev -2756.35039

PM7_Electronic_Energy_ev -20717.79903

PM7_Dipole_Debye 2.50783

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.956

PM7_LUMO_Energy_ev 0.114

PM7_COSMO_Area_square_ang 309.23

PM7_COSMO_Volue_cubic_ang 348.55

PM7_Electron_Affinity_ev -0.114

PM7_Ionization_Energy_ev 7.956

PM7_Energy_Gap_ev 8.07

PM7_Global_Hardness_ev 4.035

PM7_Global_Softness_ev 0.24783147459727387

PM7_Chemical_Potential_ev -3.921

PM7_Electronigativity_ev 3.921

PM7_Back_Donation_Energy_ev -1.00875

PM7_Electrophilicity_ev 1.905110408921933

OPENEYE_Name ~{N}'-benzyl-~{N},~{N}-dimethyl-~{N}'-phenyl-ethane-1,2-diamine

SMILES c1ccc(cc1)CN(c2ccccc2)CCN(C)C

Canonical_SMILES CN(CCN(c1ccccc1)Cc1ccccc1)C

InChI 1/C17H22N2/c1-18(2)13-14-19(17-11-7-4-8-12-17)15-16-9-5-3-6-10-16/h3-12H,13-15H2,1-2H3

InChI_3D 1S/C17H22N2/c1-18(2)13-14-19(17-11-7-4-8-12-17)15-16-9-5-3-6-10-16/h3-12H,13-15H2,1-2H3

AuxInfo 1/0/N:13,14,1,2,3,4,5,6,7,8,9,10,17,16,15,11,12,19,18/E:(1,2)(5,6)(7,8)(9,10)(11,12)/rA:41cCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s11;;s16;s12s15s16;s13s14s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;-2.6071,5.5156,0;-.8675,.4975,0;.8675,.4975,0;-2.61,4.5156,0;-1.7425,6.0181,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7395,4.013,0;-.872,5.5155,0;0,2.0104,0;-.866,4.5104,0;3.4641,5.0104,0;2.5981,6.5104,0;0,3.0104,0;.866,4.5104,0;1.732,5.0104,0;0,4.0104,0;2.5981,5.5104,0;0,-.5,0;-3.0401,5.7656,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0434,4.2662,0;-1.7432,6.5181,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7409,3.513,0;-.4397,5.7668,0;3.2141,4.5774,0;3.7141,5.4434,0;3.8971,4.7604,0;2.0981,6.5104,0;3.0981,6.5104,0;2.5981,7.0104,0;.5,3.0104,0;-.5,3.0104,0;.616,4.9434,0;1.116,4.0774,0;1.9821,4.5774,0;1.482,5.4434,0;

Duplicates ChEBI34913_m1_p0;ChEBI135041_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34913_m1_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34913_m1_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34913_m1_p0.sdf

Formula	C₁₇H₂₂N₂
MW	254.37
InChIKey	CHOBRHHOYQKCOU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.76
logP	3.2548
PSA	6.48
MR	82.453
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.20149
PM7_Total_Energy_ev	-2756.35039
PM7_Electronic_Energy_ev	-20717.79903
PM7_Dipole_Debye	2.50783
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.956
PM7_LUMO_Energy_ev	0.114
PM7_COSMO_Area_square_ang	309.23
PM7_COSMO_Volue_cubic_ang	348.55
PM7_Electron_Affinity_ev	-0.114
PM7_Ionization_Energy_ev	7.956
PM7_Energy_Gap_ev	8.07
PM7_Global_Hardness_ev	4.035
PM7_Global_Softness_ev	0.24783147459727387
PM7_Chemical_Potential_ev	-3.921
PM7_Electronigativity_ev	3.921
PM7_Back_Donation_Energy_ev	-1.00875
PM7_Electrophilicity_ev	1.905110408921933
OPENEYE_Name	~{N}'-benzyl-~{N},~{N}-dimethyl-~{N}'-phenyl-ethane-1,2-diamine
SMILES	c1ccc(cc1)CN(c2ccccc2)CCN(C)C
Canonical_SMILES	CN(CCN(c1ccccc1)Cc1ccccc1)C
InChI	1/C17H22N2/c1-18(2)13-14-19(17-11-7-4-8-12-17)15-16-9-5-3-6-10-16/h3-12H,13-15H2,1-2H3
InChI_3D	1S/C17H22N2/c1-18(2)13-14-19(17-11-7-4-8-12-17)15-16-9-5-3-6-10-16/h3-12H,13-15H2,1-2H3
AuxInfo	1/0/N:13,14,1,2,3,4,5,6,7,8,9,10,17,16,15,11,12,19,18/E:(1,2)(5,6)(7,8)(9,10)(11,12)/rA:41cCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s11;;s16;s12s15s16;s13s14s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;-2.6071,5.5156,0;-.8675,.4975,0;.8675,.4975,0;-2.61,4.5156,0;-1.7425,6.0181,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7395,4.013,0;-.872,5.5155,0;0,2.0104,0;-.866,4.5104,0;3.4641,5.0104,0;2.5981,6.5104,0;0,3.0104,0;.866,4.5104,0;1.732,5.0104,0;0,4.0104,0;2.5981,5.5104,0;0,-.5,0;-3.0401,5.7656,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0434,4.2662,0;-1.7432,6.5181,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7409,3.513,0;-.4397,5.7668,0;3.2141,4.5774,0;3.7141,5.4434,0;3.8971,4.7604,0;2.0981,6.5104,0;3.0981,6.5104,0;2.5981,7.0104,0;.5,3.0104,0;-.5,3.0104,0;.616,4.9434,0;1.116,4.0774,0;1.9821,4.5774,0;1.482,5.4434,0;
Duplicates	ChEBI34913_m1_p0;ChEBI135041_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34913_m1_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34913_m1_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34913_m1_p0.sdf