CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34913_m1_p7 (11346)

Formula C₁₇H₂₃N₂

MW 255.38

InChIKey CHOBRHHOYQKCOU-OUAXBXAFNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.76

logP 1.8377

PSA 7.68

MR 83.7107

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 198.47316

PM7_Total_Energy_ev -2763.45665

PM7_Electronic_Energy_ev -21110.02208

PM7_Dipole_Debye 15.55115

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.03

PM7_LUMO_Energy_ev -4.059

PM7_COSMO_Area_square_ang 311.97

PM7_COSMO_Volue_cubic_ang 355.21

PM7_Electron_Affinity_ev 4.059

PM7_Ionization_Energy_ev 11.03

PM7_Energy_Gap_ev 6.971

PM7_Global_Hardness_ev 3.4855

PM7_Global_Softness_ev 0.2869028833739779

PM7_Chemical_Potential_ev -7.5445

PM7_Electronigativity_ev 7.5445

PM7_Back_Donation_Energy_ev -0.871375

PM7_Electrophilicity_ev 8.165181501936594

OPENEYE_Name 2-(~{N}-benzylanilino)ethyl-dimethyl-ammonium

SMILES c1ccc(cc1)CN(c2ccccc2)CC[NH+](C)C

Canonical_SMILES C[NH+](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/p+1/fC17H23N2/h18H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHH/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;s19;/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;2.0981,6.3764,0;3.4641,6.0104,0;0,3.0104,0;.866,4.5104,0;1.7321,5.0104,0;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;1.6651,6.1264,0;2.5311,6.6264,0;1.8481,6.8094,0;3.7141,5.5774,0;3.2141,6.4434,0;3.8971,6.2604,0;-.5,3.0104,0;.5,3.0104,0;.616,4.9434,0;1.116,4.0774,0;1.4821,5.4434,0;1.9821,4.5774,0;2.8481,5.0774,0;

Duplicates ChEBI34913_m1_p7;ChEBI135041_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34913_m1_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34913_m1_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34913_m1_p7.sdf

Formula	C₁₇H₂₃N₂
MW	255.38
InChIKey	CHOBRHHOYQKCOU-OUAXBXAFNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.76
logP	1.8377
PSA	7.68
MR	83.7107
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	198.47316
PM7_Total_Energy_ev	-2763.45665
PM7_Electronic_Energy_ev	-21110.02208
PM7_Dipole_Debye	15.55115
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.03
PM7_LUMO_Energy_ev	-4.059
PM7_COSMO_Area_square_ang	311.97
PM7_COSMO_Volue_cubic_ang	355.21
PM7_Electron_Affinity_ev	4.059
PM7_Ionization_Energy_ev	11.03
PM7_Energy_Gap_ev	6.971
PM7_Global_Hardness_ev	3.4855
PM7_Global_Softness_ev	0.2869028833739779
PM7_Chemical_Potential_ev	-7.5445
PM7_Electronigativity_ev	7.5445
PM7_Back_Donation_Energy_ev	-0.871375
PM7_Electrophilicity_ev	8.165181501936594
OPENEYE_Name	2-(~{N}-benzylanilino)ethyl-dimethyl-ammonium
SMILES	c1ccc(cc1)CN(c2ccccc2)CC[NH+](C)C
Canonical_SMILES	C[NH+](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/p+1/fC17H23N2/h18H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHH/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;s19;/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;2.0981,6.3764,0;3.4641,6.0104,0;0,3.0104,0;.866,4.5104,0;1.7321,5.0104,0;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;1.6651,6.1264,0;2.5311,6.6264,0;1.8481,6.8094,0;3.7141,5.5774,0;3.2141,6.4434,0;3.8971,6.2604,0;-.5,3.0104,0;.5,3.0104,0;.616,4.9434,0;1.116,4.0774,0;1.4821,5.4434,0;1.9821,4.5774,0;2.8481,5.0774,0;
Duplicates	ChEBI34913_m1_p7;ChEBI135041_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34913_m1_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34913_m1_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34913_m1_p7.sdf