CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189635_p7 (103827)

Formula C₁₂H₁₇N₂O

MW 205.28

InChIKey NFDDCRIHMZGWBP-SMYRHOCNNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.75

logP 0.9122

PSA 41.63

MR 63.4301

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 146.33663

PM7_Total_Energy_ev -2363.91213

PM7_Electronic_Energy_ev -15008.91669

PM7_Dipole_Debye 17.07434

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.934

PM7_LUMO_Energy_ev -3.874

PM7_COSMO_Area_square_ang 256.16

PM7_COSMO_Volue_cubic_ang 266.18

PM7_Electron_Affinity_ev 3.874

PM7_Ionization_Energy_ev 10.934

PM7_Energy_Gap_ev 7.06

PM7_Global_Hardness_ev 3.53

PM7_Global_Softness_ev 0.28328611898017

PM7_Chemical_Potential_ev -7.404

PM7_Electronigativity_ev 7.404

PM7_Back_Donation_Energy_ev -0.8825

PM7_Electrophilicity_ev 7.764761473087819

OPENEYE_Name 2-(5-methoxy-1~{H}-indol-3-yl)ethyl-methyl-ammonium

SMILES c1cc(cc2c1[nH]cc2CC[NH2+]C)OC

Canonical_SMILES C[NH2+]CCc1c[nH]c2c1cc(OC)cc2

InChI 1/C12H16N2O/c1-13-6-5-9-8-14-12-4-3-10(15-2)7-11(9)12/h3-4,7-8,13-14H,5-6H2,1-2H3/p+1/fC12H17N2O/h13H/q+1

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

AuxInfo 1/1/N:9,10,2,1,11,12,3,4,6,8,5,7,14,13,15/F:m/rA:32nCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;;s6;s11;s4s7;s9s12;s8s10;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;s14;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;3.9297,-4.1168,0;-.8639,-1.5013,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;4.4052,-3.9623,0;3.4541,-4.2713,0;4.0842,-4.5923,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7873,-2.0602,0;2.8362,-2.3691,0;2.8483,1.7924,0;3.1452,-3.3202,0;4.0962,-3.0112,0;

Duplicates ChEBI189635_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189635_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189635_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189635_p7.sdf

Formula	C₁₂H₁₇N₂O
MW	205.28
InChIKey	NFDDCRIHMZGWBP-SMYRHOCNNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.75
logP	0.9122
PSA	41.63
MR	63.4301
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	146.33663
PM7_Total_Energy_ev	-2363.91213
PM7_Electronic_Energy_ev	-15008.91669
PM7_Dipole_Debye	17.07434
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.934
PM7_LUMO_Energy_ev	-3.874
PM7_COSMO_Area_square_ang	256.16
PM7_COSMO_Volue_cubic_ang	266.18
PM7_Electron_Affinity_ev	3.874
PM7_Ionization_Energy_ev	10.934
PM7_Energy_Gap_ev	7.06
PM7_Global_Hardness_ev	3.53
PM7_Global_Softness_ev	0.28328611898017
PM7_Chemical_Potential_ev	-7.404
PM7_Electronigativity_ev	7.404
PM7_Back_Donation_Energy_ev	-0.8825
PM7_Electrophilicity_ev	7.764761473087819
OPENEYE_Name	2-(5-methoxy-1~{H}-indol-3-yl)ethyl-methyl-ammonium
SMILES	c1cc(cc2c1[nH]cc2CC[NH2+]C)OC
Canonical_SMILES	C[NH2+]CCc1c[nH]c2c1cc(OC)cc2
InChI	1/C12H16N2O/c1-13-6-5-9-8-14-12-4-3-10(15-2)7-11(9)12/h3-4,7-8,13-14H,5-6H2,1-2H3/p+1/fC12H17N2O/h13H/q+1
InChI_3D	1S/C12H16N2O/c1-13-6-5-9-8-14-12-4-3-10(15-2)7-11(9)12/h3-4,7-8,13-14H,5-6H2,1-2H3/p+1
AuxInfo	1/1/N:9,10,2,1,11,12,3,4,6,8,5,7,14,13,15/F:m/rA:32nCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;;s6;s11;s4s7;s9s12;s8s10;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;s14;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;3.9297,-4.1168,0;-.8639,-1.5013,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;4.4052,-3.9623,0;3.4541,-4.2713,0;4.0842,-4.5923,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7873,-2.0602,0;2.8362,-2.3691,0;2.8483,1.7924,0;3.1452,-3.3202,0;4.0962,-3.0112,0;
Duplicates	ChEBI189635_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189635_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189635_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189635_p7.sdf