CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191025_p0 (104889)

Formula C₁₈H₂₆N₂O₂

MW 302.42

InChIKey ZPAOVGZYDSXCPK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.96

logP 3.7545

PSA 45.33

MR 91.3087

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.11595

PM7_Total_Energy_ev -3524.79184

PM7_Electronic_Energy_ev -29186.85285

PM7_Dipole_Debye 2.10093

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.079

PM7_LUMO_Energy_ev -0.09

PM7_COSMO_Area_square_ang 321.22

PM7_COSMO_Volue_cubic_ang 409.06

PM7_Electron_Affinity_ev 0.09

PM7_Ionization_Energy_ev 8.079

PM7_Energy_Gap_ev 7.989

PM7_Global_Hardness_ev 3.9945

PM7_Global_Softness_ev 0.2503442233070472

PM7_Chemical_Potential_ev -4.0845

PM7_Electronigativity_ev 4.0845

PM7_Back_Donation_Energy_ev -0.998625

PM7_Electrophilicity_ev 2.0882638941043936

OPENEYE_Name [3-[2-(diisopropylamino)ethyl]-1~{H}-indol-4-yl] acetate

SMILES c1cc2c(c(c[nH]2)CCN(C(C)C)C(C)C)c(c1)OC(=O)C

Canonical_SMILES CC(=O)Oc1cccc2c1c(CCN(C(C)C)C(C)C)c[nH]2

InChI 1/C18H26N2O2/c1-12(2)20(13(3)4)10-9-15-11-19-16-7-6-8-17(18(15)16)22-14(5)21/h6-8,11-13,19H,9-10H2,1-5H3

InChI_3D 1S/C18H26N2O2/c1-12(2)20(13(3)4)10-9-15-11-19-16-7-6-8-17(18(15)16)22-14(5)21/h6-8,11-13,19H,9-10H2,1-5H3

AuxInfo 1/0/N:11,12,13,14,10,1,2,3,15,16,4,17,18,9,6,7,8,5,19,20,21,22/E:(1,2,3,4)(12,13)/rA:48nCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4s5;s2d5;d3s5;;s9;;;;;s6;s15;s11s12;s13s14;s4s7;s16s17s18;d9;s8s9;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;s19;/rC:0,1.0058,0;.868,1.5138,0;;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;.868,-.4978,0;.0012,-1.9973,0;.0007,-2.9973,0;2.2824,-4.6519,0;2.2084,-3.2397,0;5.577,-3.5816,0;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;-.8646,-1.4969,0;.8675,-1.4978,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;3.7858,.5023,0;-.4993,-2.9971,0;.5007,-2.9976,0;.0004,-3.4973,0;1.9108,-4.3174,0;1.9478,-5.0235,0;2.6539,-4.9865,0;1.8738,-3.6112,0;1.8369,-2.9051,0;2.543,-2.8681,0;5.473,-4.0707,0;5.681,-3.0926,0;6.0661,-3.6856,0;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;4.7028,-2.8846,0;2.8483,1.7924,0;

Duplicates ChEBI191025_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191025_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191025_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191025_p0.sdf

Formula	C₁₈H₂₆N₂O₂
MW	302.42
InChIKey	ZPAOVGZYDSXCPK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.96
logP	3.7545
PSA	45.33
MR	91.3087
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.11595
PM7_Total_Energy_ev	-3524.79184
PM7_Electronic_Energy_ev	-29186.85285
PM7_Dipole_Debye	2.10093
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.079
PM7_LUMO_Energy_ev	-0.09
PM7_COSMO_Area_square_ang	321.22
PM7_COSMO_Volue_cubic_ang	409.06
PM7_Electron_Affinity_ev	0.09
PM7_Ionization_Energy_ev	8.079
PM7_Energy_Gap_ev	7.989
PM7_Global_Hardness_ev	3.9945
PM7_Global_Softness_ev	0.2503442233070472
PM7_Chemical_Potential_ev	-4.0845
PM7_Electronigativity_ev	4.0845
PM7_Back_Donation_Energy_ev	-0.998625
PM7_Electrophilicity_ev	2.0882638941043936
OPENEYE_Name	[3-[2-(diisopropylamino)ethyl]-1~{H}-indol-4-yl] acetate
SMILES	c1cc2c(c(c[nH]2)CCN(C(C)C)C(C)C)c(c1)OC(=O)C
Canonical_SMILES	CC(=O)Oc1cccc2c1c(CCN(C(C)C)C(C)C)c[nH]2
InChI	1/C18H26N2O2/c1-12(2)20(13(3)4)10-9-15-11-19-16-7-6-8-17(18(15)16)22-14(5)21/h6-8,11-13,19H,9-10H2,1-5H3
InChI_3D	1S/C18H26N2O2/c1-12(2)20(13(3)4)10-9-15-11-19-16-7-6-8-17(18(15)16)22-14(5)21/h6-8,11-13,19H,9-10H2,1-5H3
AuxInfo	1/0/N:11,12,13,14,10,1,2,3,15,16,4,17,18,9,6,7,8,5,19,20,21,22/E:(1,2,3,4)(12,13)/rA:48nCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4s5;s2d5;d3s5;;s9;;;;;s6;s15;s11s12;s13s14;s4s7;s16s17s18;d9;s8s9;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;s19;/rC:0,1.0058,0;.868,1.5138,0;;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;.868,-.4978,0;.0012,-1.9973,0;.0007,-2.9973,0;2.2824,-4.6519,0;2.2084,-3.2397,0;5.577,-3.5816,0;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;-.8646,-1.4969,0;.8675,-1.4978,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;3.7858,.5023,0;-.4993,-2.9971,0;.5007,-2.9976,0;.0004,-3.4973,0;1.9108,-4.3174,0;1.9478,-5.0235,0;2.6539,-4.9865,0;1.8738,-3.6112,0;1.8369,-2.9051,0;2.543,-2.8681,0;5.473,-4.0707,0;5.681,-3.0926,0;6.0661,-3.6856,0;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;4.7028,-2.8846,0;2.8483,1.7924,0;
Duplicates	ChEBI191025_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191025_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191025_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191025_p0.sdf