CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48845_p7 (14107)

Formula C₁₃H₁₉N₂O

MW 219.31

InChIKey HKGWQUVGHPDEBZ-ZGMASJMQNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.76

logP 1.9784

PSA 27.91

MR 73.2297

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 124.53952

PM7_Total_Energy_ev -2514.51785

PM7_Electronic_Energy_ev -18115.9652

PM7_Dipole_Debye 8.90605

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.581

PM7_LUMO_Energy_ev -3.39

PM7_COSMO_Area_square_ang 243.42

PM7_COSMO_Volue_cubic_ang 282.55

PM7_Electron_Affinity_ev 3.39

PM7_Ionization_Energy_ev 11.581

PM7_Energy_Gap_ev 8.191

PM7_Global_Hardness_ev 4.0955

PM7_Global_Softness_ev 0.24417043096081065

PM7_Chemical_Potential_ev -7.4855

PM7_Electronigativity_ev 7.4855

PM7_Back_Donation_Energy_ev -1.023875

PM7_Electrophilicity_ev 6.840765504822366

OPENEYE_Name (3~{S},3~{a}~{S},4~{S},8~{b}~{S})-3,4,8~{b}-trimethyl-1,2,3,3~{a}-tetrahydropyrrolo[2,3-b]indol-3-ium-7-ol

SMILES c1cc(cc2c1N(C3C2(CC[NH+]3C)C)C)O

Canonical_SMILES C[N@H+]1CC[C@@]2([C@H]1N(C)c1c2cc(cc1)O)C

InChI 1/C13H18N2O/c1-13-6-7-14(2)12(13)15(3)11-5-4-9(16)8-10(11)13/h4-5,8,12,16H,6-7H2,1-3H3/p+1/fC13H19N2O/h14H/q+1

InChI_3D 1S/C13H18N2O/c1-13-6-7-14(2)12(13)15(3)11-5-4-9(16)8-10(11)13/h4-5,8,12,16H,6-7H2,1-3H3/p+1/t12-,13+/m1/s1

AuxInfo 1/1/N:11,13,12,2,1,7,8,3,6,4,5,9,10,15,14,16/F:m/rA:35cCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s7;;s4s7s9;s10;;;s5s9s12;s8s9s13;s6;s1;s2;s3;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s16;s15;/rC:.8635,-.5043,0;;.8736,1.5067,0;1.7426,.9967,0;1.7415,-.0079,0;.0051,1.0055,0;3.2838,2.1191,0;4.2379,1.8138,0;3.2908,.4981,0;2.6984,1.3061,0;2.1093,2.1142,0;3.2365,-1.9841,0;4.4543,-.1654,0;2.6967,-.3194,0;4.2422,.8118,0;-.8596,1.5078,0;.86,-1.0043,0;-.4343,-.2478,0;.8754,2.0067,0;2.8497,2.3672,0;3.4852,2.5768,0;4.3397,2.3033,0;4.7354,1.7637,0;3.4432,.9743,0;1.7053,1.8197,0;2.5134,2.4087,0;1.8148,2.5182,0;3.7121,-1.8298,0;2.7609,-2.1383,0;3.3907,-2.4597,0;4.943,-.0594,0;3.9657,-.2715,0;4.5604,-.6541,0;-1.2933,1.2589,0;4.7392,.8662,0;

Duplicates ChEBI48845_p7;ChEBI94740_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48845_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48845_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48845_p7.sdf

Formula	C₁₃H₁₉N₂O
MW	219.31
InChIKey	HKGWQUVGHPDEBZ-ZGMASJMQNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.76
logP	1.9784
PSA	27.91
MR	73.2297
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	124.53952
PM7_Total_Energy_ev	-2514.51785
PM7_Electronic_Energy_ev	-18115.9652
PM7_Dipole_Debye	8.90605
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.581
PM7_LUMO_Energy_ev	-3.39
PM7_COSMO_Area_square_ang	243.42
PM7_COSMO_Volue_cubic_ang	282.55
PM7_Electron_Affinity_ev	3.39
PM7_Ionization_Energy_ev	11.581
PM7_Energy_Gap_ev	8.191
PM7_Global_Hardness_ev	4.0955
PM7_Global_Softness_ev	0.24417043096081065
PM7_Chemical_Potential_ev	-7.4855
PM7_Electronigativity_ev	7.4855
PM7_Back_Donation_Energy_ev	-1.023875
PM7_Electrophilicity_ev	6.840765504822366
OPENEYE_Name	(3~{S},3~{a}~{S},4~{S},8~{b}~{S})-3,4,8~{b}-trimethyl-1,2,3,3~{a}-tetrahydropyrrolo[2,3-b]indol-3-ium-7-ol
SMILES	c1cc(cc2c1N(C3C2(CC[NH+]3C)C)C)O
Canonical_SMILES	C[N@H+]1CC[C@@]2([C@H]1N(C)c1c2cc(cc1)O)C
InChI	1/C13H18N2O/c1-13-6-7-14(2)12(13)15(3)11-5-4-9(16)8-10(11)13/h4-5,8,12,16H,6-7H2,1-3H3/p+1/fC13H19N2O/h14H/q+1
InChI_3D	1S/C13H18N2O/c1-13-6-7-14(2)12(13)15(3)11-5-4-9(16)8-10(11)13/h4-5,8,12,16H,6-7H2,1-3H3/p+1/t12-,13+/m1/s1
AuxInfo	1/1/N:11,13,12,2,1,7,8,3,6,4,5,9,10,15,14,16/F:m/rA:35cCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s7;;s4s7s9;s10;;;s5s9s12;s8s9s13;s6;s1;s2;s3;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s16;s15;/rC:.8635,-.5043,0;;.8736,1.5067,0;1.7426,.9967,0;1.7415,-.0079,0;.0051,1.0055,0;3.2838,2.1191,0;4.2379,1.8138,0;3.2908,.4981,0;2.6984,1.3061,0;2.1093,2.1142,0;3.2365,-1.9841,0;4.4543,-.1654,0;2.6967,-.3194,0;4.2422,.8118,0;-.8596,1.5078,0;.86,-1.0043,0;-.4343,-.2478,0;.8754,2.0067,0;2.8497,2.3672,0;3.4852,2.5768,0;4.3397,2.3033,0;4.7354,1.7637,0;3.4432,.9743,0;1.7053,1.8197,0;2.5134,2.4087,0;1.8148,2.5182,0;3.7121,-1.8298,0;2.7609,-2.1383,0;3.3907,-2.4597,0;4.943,-.0594,0;3.9657,-.2715,0;4.5604,-.6541,0;-1.2933,1.2589,0;4.7392,.8662,0;
Duplicates	ChEBI48845_p7;ChEBI94740_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48845_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48845_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48845_p7.sdf