CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48286_p0 (13926)

Formula C₁₆H₂₄N₂

MW 244.38

InChIKey ZRVAAGAZUWXRIP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.15

logP 3.8292

PSA 19.03

MR 79.8097

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.30479

PM7_Total_Energy_ev -2661.57928

PM7_Electronic_Energy_ev -20110.92073

PM7_Dipole_Debye 2.74935

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.234

PM7_LUMO_Energy_ev -0.033

PM7_COSMO_Area_square_ang 298.04

PM7_COSMO_Volue_cubic_ang 342.48

PM7_Electron_Affinity_ev 0.033

PM7_Ionization_Energy_ev 8.234

PM7_Energy_Gap_ev 8.201

PM7_Global_Hardness_ev 4.1005

PM7_Global_Softness_ev 0.24387269845140835

PM7_Chemical_Potential_ev -4.1335

PM7_Electronigativity_ev 4.1335

PM7_Back_Donation_Energy_ev -1.025125

PM7_Electrophilicity_ev 2.0833827886843066

OPENEYE_Name ~{N}-[2-(1~{H}-indol-3-yl)ethyl]-~{N}-isopropyl-propan-2-amine

SMILES c1ccc2c(c1)c(c[nH]2)CCN(C(C)C)C(C)C

Canonical_SMILES CC(N(C(C)C)CCc1c[nH]c2c1cccc2)C

InChI 1/C16H24N2/c1-12(2)18(13(3)4)10-9-14-11-17-16-8-6-5-7-15(14)16/h5-8,11-13,17H,9-10H2,1-4H3

InChI_3D 1S/C16H24N2/c1-12(2)18(13(3)4)10-9-14-11-17-16-8-6-5-7-15(14)16/h5-8,11-13,17H,9-10H2,1-4H3

AuxInfo 1/0/N:9,10,11,12,1,2,3,4,13,14,5,15,16,7,6,8,17,18/E:(1,2,3,4)(12,13)/rA:42nCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;;;s7;s13;s9s10;s11s12;s5s8;s14s15s16;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;s17;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;2.2824,-4.6519,0;2.2084,-3.2397,0;4.8068,-2.3955,0;4.3909,-4.3518,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.9515,-3.9088,0;4.5988,-3.3737,0;2.6938,1.3169,0;3.6207,-3.1657,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;2.6539,-4.9865,0;1.9108,-4.3174,0;1.9478,-5.0235,0;1.8738,-3.6112,0;2.543,-2.8681,0;1.8369,-2.9051,0;5.2959,-2.4995,0;4.3177,-2.2916,0;4.9108,-1.9065,0;3.9018,-4.2478,0;4.88,-4.4558,0;4.2869,-4.8409,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.8362,-2.3691,0;3.7873,-2.0602,0;3.3231,-4.2434,0;5.0879,-3.4777,0;2.8483,1.7924,0;

Duplicates ChEBI48286_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48286_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48286_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48286_p0.sdf

Formula	C₁₆H₂₄N₂
MW	244.38
InChIKey	ZRVAAGAZUWXRIP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.15
logP	3.8292
PSA	19.03
MR	79.8097
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.30479
PM7_Total_Energy_ev	-2661.57928
PM7_Electronic_Energy_ev	-20110.92073
PM7_Dipole_Debye	2.74935
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.234
PM7_LUMO_Energy_ev	-0.033
PM7_COSMO_Area_square_ang	298.04
PM7_COSMO_Volue_cubic_ang	342.48
PM7_Electron_Affinity_ev	0.033
PM7_Ionization_Energy_ev	8.234
PM7_Energy_Gap_ev	8.201
PM7_Global_Hardness_ev	4.1005
PM7_Global_Softness_ev	0.24387269845140835
PM7_Chemical_Potential_ev	-4.1335
PM7_Electronigativity_ev	4.1335
PM7_Back_Donation_Energy_ev	-1.025125
PM7_Electrophilicity_ev	2.0833827886843066
OPENEYE_Name	~{N}-[2-(1~{H}-indol-3-yl)ethyl]-~{N}-isopropyl-propan-2-amine
SMILES	c1ccc2c(c1)c(c[nH]2)CCN(C(C)C)C(C)C
Canonical_SMILES	CC(N(C(C)C)CCc1c[nH]c2c1cccc2)C
InChI	1/C16H24N2/c1-12(2)18(13(3)4)10-9-14-11-17-16-8-6-5-7-15(14)16/h5-8,11-13,17H,9-10H2,1-4H3
InChI_3D	1S/C16H24N2/c1-12(2)18(13(3)4)10-9-14-11-17-16-8-6-5-7-15(14)16/h5-8,11-13,17H,9-10H2,1-4H3
AuxInfo	1/0/N:9,10,11,12,1,2,3,4,13,14,5,15,16,7,6,8,17,18/E:(1,2,3,4)(12,13)/rA:42nCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;;;s7;s13;s9s10;s11s12;s5s8;s14s15s16;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;s17;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;2.2824,-4.6519,0;2.2084,-3.2397,0;4.8068,-2.3955,0;4.3909,-4.3518,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.9515,-3.9088,0;4.5988,-3.3737,0;2.6938,1.3169,0;3.6207,-3.1657,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;2.6539,-4.9865,0;1.9108,-4.3174,0;1.9478,-5.0235,0;1.8738,-3.6112,0;2.543,-2.8681,0;1.8369,-2.9051,0;5.2959,-2.4995,0;4.3177,-2.2916,0;4.9108,-1.9065,0;3.9018,-4.2478,0;4.88,-4.4558,0;4.2869,-4.8409,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.8362,-2.3691,0;3.7873,-2.0602,0;3.3231,-4.2434,0;5.0879,-3.4777,0;2.8483,1.7924,0;
Duplicates	ChEBI48286_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48286_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48286_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48286_p0.sdf