CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31973_m3_p7 (9943)

Formula C₁₆H₂₁N₂

MW 241.36

InChIKey JUHORIMYRDESRB-QCRKLHEMNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 7

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.05

logP 1.9307

PSA 28.64

MR 77.1771

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 197.57923

PM7_Total_Energy_ev -2613.87926

PM7_Electronic_Energy_ev -17531.47854

PM7_Dipole_Debye 9.59277

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.746

PM7_LUMO_Energy_ev -4.113

PM7_COSMO_Area_square_ang 314.29

PM7_COSMO_Volue_cubic_ang 329.56

PM7_Electron_Affinity_ev 4.113

PM7_Ionization_Energy_ev 11.746

PM7_Energy_Gap_ev 7.633

PM7_Global_Hardness_ev 3.8165

PM7_Global_Softness_ev 0.26202017555351764

PM7_Chemical_Potential_ev -7.9295

PM7_Electronigativity_ev 7.9295

PM7_Back_Donation_Energy_ev -0.954125

PM7_Electrophilicity_ev 8.237517391589153

OPENEYE_Name benzyl-[2-(benzylamino)ethyl]ammonium

SMILES c1ccc(cc1)CNCC[NH2+]Cc2ccccc2

Canonical_SMILES C(NCc1ccccc1)C[NH2+]Cc1ccccc1

InChI 1/C16H20N2/c1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2/p+1/fC16H21N2/h17H/q+1

InChI_3D 1S/C16H20N2/c1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,15,16,13,14,11,12,17,18/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/F:2,1,5,6,3,4,9,10,7,8,16,15,14,13,12,11,18,17/E:(3,4)(5,6)(7,8)(9,10)/rA:39nCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;s12;;s15;s13s15;s14s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;/rC:;-6.0712,7.5156,0;-.8675,.4975,0;.8675,.4975,0;-5.2066,8.0181,0;-6.0741,6.5156,0;-.8675,1.5027,0;.8675,1.5027,0;-4.3361,7.5155,0;-5.2036,6.013,0;0,2.0104,0;-4.3301,6.5104,0;0,3.0104,0;-3.4641,6.0104,0;-.866,4.5104,0;-1.7321,5.0104,0;0,4.0104,0;-2.5981,5.5104,0;0,-.5,0;-6.5042,7.7656,0;-1.3001,.2469,0;1.3001,.2469,0;-5.2073,8.5181,0;-6.5075,6.2662,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.9038,7.7668,0;-5.205,5.513,0;-.5,3.0104,0;.5,3.0104,0;-3.2141,6.4434,0;-3.7141,5.5774,0;-.616,4.9434,0;-1.116,4.0774,0;-1.9821,4.5774,0;-1.4821,5.4434,0;.433,4.2604,0;-2.3481,5.9434,0;-2.8481,5.0774,0;

Duplicates ChEBI31973_m3_p7;ChEBI51343_m3_p7;ChEBI51344_p7;ChEBI51345_p7;ChEBI51346;ChEBI51351_m3_p7;ChEBI51352_m3_p7;ChEBI94833_m3_p7;ChEBI95334_m3_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31973_m3_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31973_m3_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31973_m3_p7.sdf

Formula	C₁₆H₂₁N₂
MW	241.36
InChIKey	JUHORIMYRDESRB-QCRKLHEMNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	7
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.05
logP	1.9307
PSA	28.64
MR	77.1771
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	197.57923
PM7_Total_Energy_ev	-2613.87926
PM7_Electronic_Energy_ev	-17531.47854
PM7_Dipole_Debye	9.59277
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.746
PM7_LUMO_Energy_ev	-4.113
PM7_COSMO_Area_square_ang	314.29
PM7_COSMO_Volue_cubic_ang	329.56
PM7_Electron_Affinity_ev	4.113
PM7_Ionization_Energy_ev	11.746
PM7_Energy_Gap_ev	7.633
PM7_Global_Hardness_ev	3.8165
PM7_Global_Softness_ev	0.26202017555351764
PM7_Chemical_Potential_ev	-7.9295
PM7_Electronigativity_ev	7.9295
PM7_Back_Donation_Energy_ev	-0.954125
PM7_Electrophilicity_ev	8.237517391589153
OPENEYE_Name	benzyl-[2-(benzylamino)ethyl]ammonium
SMILES	c1ccc(cc1)CNCC[NH2+]Cc2ccccc2
Canonical_SMILES	C(NCc1ccccc1)C[NH2+]Cc1ccccc1
InChI	1/C16H20N2/c1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2/p+1/fC16H21N2/h17H/q+1
InChI_3D	1S/C16H20N2/c1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,15,16,13,14,11,12,17,18/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/F:2,1,5,6,3,4,9,10,7,8,16,15,14,13,12,11,18,17/E:(3,4)(5,6)(7,8)(9,10)/rA:39nCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;s12;;s15;s13s15;s14s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;/rC:;-6.0712,7.5156,0;-.8675,.4975,0;.8675,.4975,0;-5.2066,8.0181,0;-6.0741,6.5156,0;-.8675,1.5027,0;.8675,1.5027,0;-4.3361,7.5155,0;-5.2036,6.013,0;0,2.0104,0;-4.3301,6.5104,0;0,3.0104,0;-3.4641,6.0104,0;-.866,4.5104,0;-1.7321,5.0104,0;0,4.0104,0;-2.5981,5.5104,0;0,-.5,0;-6.5042,7.7656,0;-1.3001,.2469,0;1.3001,.2469,0;-5.2073,8.5181,0;-6.5075,6.2662,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.9038,7.7668,0;-5.205,5.513,0;-.5,3.0104,0;.5,3.0104,0;-3.2141,6.4434,0;-3.7141,5.5774,0;-.616,4.9434,0;-1.116,4.0774,0;-1.9821,4.5774,0;-1.4821,5.4434,0;.433,4.2604,0;-2.3481,5.9434,0;-2.8481,5.0774,0;
Duplicates	ChEBI31973_m3_p7;ChEBI51343_m3_p7;ChEBI51344_p7;ChEBI51345_p7;ChEBI51346;ChEBI51351_m3_p7;ChEBI51352_m3_p7;ChEBI94833_m3_p7;ChEBI95334_m3_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31973_m3_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31973_m3_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31973_m3_p7.sdf