CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8613_p0 (3865)

Formula C₁₂H₁₆N₂O

MW 204.27

InChIKey SPCIYGNTAMCTRO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.4

logP 1.9776

PSA 39.26

MR 62.6047

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.0209

PM7_Total_Energy_ev -2357.09411

PM7_Electronic_Energy_ev -15025.51223

PM7_Dipole_Debye 2.21189

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.169

PM7_LUMO_Energy_ev 0.018

PM7_COSMO_Area_square_ang 243.12

PM7_COSMO_Volue_cubic_ang 260.36

PM7_Electron_Affinity_ev -0.018

PM7_Ionization_Energy_ev 8.169

PM7_Energy_Gap_ev 8.187

PM7_Global_Hardness_ev 4.0935

PM7_Global_Softness_ev 0.2442897276169537

PM7_Chemical_Potential_ev -4.0755

PM7_Electronigativity_ev 4.0755

PM7_Back_Donation_Energy_ev -1.023375

PM7_Electrophilicity_ev 2.0287895749358738

OPENEYE_Name 3-[2-(dimethylamino)ethyl]-1~{H}-indol-4-ol

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

Canonical_SMILES CN(CCc1c[nH]c2c1c(O)ccc2)C

InChI 1/C12H16N2O/c1-14(2)7-6-9-8-13-10-4-3-5-11(15)12(9)10/h3-5,8,13,15H,6-7H2,1-2H3

InChI_3D 1S/C12H16N2O/c1-14(2)7-6-9-8-13-10-4-3-5-11(15)12(9)10/h3-5,8,13,15H,6-7H2,1-2H3

AuxInfo 1/0/N:9,10,1,2,3,11,12,4,6,7,8,5,13,14,15/E:(1,2)/rA:31nCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4s5;s2d5;d3s5;;;s6;s11;s4s7;s9s10s12;s8;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s15;/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;2.9515,-3.9088,0;4.5988,-3.3737,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;.8675,-1.4978,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;3.7858,.5023,0;2.58,-3.5742,0;3.3231,-4.2434,0;2.617,-4.2804,0;4.4949,-3.8627,0;4.7028,-2.8846,0;5.0879,-3.4777,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.8362,-2.3691,0;3.7873,-2.0602,0;2.8483,1.7924,0;1.3004,-1.748,0;

Duplicates ChEBI8613_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8613_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8613_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8613_p0.sdf

Formula	C₁₂H₁₆N₂O
MW	204.27
InChIKey	SPCIYGNTAMCTRO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.4
logP	1.9776
PSA	39.26
MR	62.6047
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.0209
PM7_Total_Energy_ev	-2357.09411
PM7_Electronic_Energy_ev	-15025.51223
PM7_Dipole_Debye	2.21189
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.169
PM7_LUMO_Energy_ev	0.018
PM7_COSMO_Area_square_ang	243.12
PM7_COSMO_Volue_cubic_ang	260.36
PM7_Electron_Affinity_ev	-0.018
PM7_Ionization_Energy_ev	8.169
PM7_Energy_Gap_ev	8.187
PM7_Global_Hardness_ev	4.0935
PM7_Global_Softness_ev	0.2442897276169537
PM7_Chemical_Potential_ev	-4.0755
PM7_Electronigativity_ev	4.0755
PM7_Back_Donation_Energy_ev	-1.023375
PM7_Electrophilicity_ev	2.0287895749358738
OPENEYE_Name	3-[2-(dimethylamino)ethyl]-1~{H}-indol-4-ol
SMILES	c1cc2c(c(c[nH]2)CCN(C)C)c(c1)O
Canonical_SMILES	CN(CCc1c[nH]c2c1c(O)ccc2)C
InChI	1/C12H16N2O/c1-14(2)7-6-9-8-13-10-4-3-5-11(15)12(9)10/h3-5,8,13,15H,6-7H2,1-2H3
InChI_3D	1S/C12H16N2O/c1-14(2)7-6-9-8-13-10-4-3-5-11(15)12(9)10/h3-5,8,13,15H,6-7H2,1-2H3
AuxInfo	1/0/N:9,10,1,2,3,11,12,4,6,7,8,5,13,14,15/E:(1,2)/rA:31nCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4s5;s2d5;d3s5;;;s6;s11;s4s7;s9s10s12;s8;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s15;/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;2.9515,-3.9088,0;4.5988,-3.3737,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;.8675,-1.4978,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;3.7858,.5023,0;2.58,-3.5742,0;3.3231,-4.2434,0;2.617,-4.2804,0;4.4949,-3.8627,0;4.7028,-2.8846,0;5.0879,-3.4777,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.8362,-2.3691,0;3.7873,-2.0602,0;2.8483,1.7924,0;1.3004,-1.748,0;
Duplicates	ChEBI8613_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8613_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8613_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8613_p0.sdf