CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3576_p7 (1385)

Formula C₁₆H₂₁N₂O

MW 257.35

InChIKey SAHHMCVYMGARBT-OMQMXMIQNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.55

logP 1.308

PSA 52.63

MR 79.7059

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 145.47941

PM7_Total_Energy_ev -2909.47128

PM7_Electronic_Energy_ev -21850.08729

PM7_Dipole_Debye 10.0512

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.504

PM7_LUMO_Energy_ev -3.42

PM7_COSMO_Area_square_ang 291.52

PM7_COSMO_Volue_cubic_ang 330.06

PM7_Electron_Affinity_ev 3.42

PM7_Ionization_Energy_ev 11.504

PM7_Energy_Gap_ev 8.084

PM7_Global_Hardness_ev 4.042

PM7_Global_Softness_ev 0.24740227610094012

PM7_Chemical_Potential_ev -7.462

PM7_Electronigativity_ev 7.462

PM7_Back_Donation_Energy_ev -1.0105

PM7_Electrophilicity_ev 6.887857991093518

OPENEYE_Name [(4~{R},5~{R})-5-[(~{E})-3-hydroxy-2-methyl-prop-1-enyl]-1,3,4,5-tetrahydrobenzo[cd]indol-4-yl]-methyl-ammonium

SMILES c1cc2c3c(c[nH]c3c1)CC(C2C=C(C)CO)[NH2+]C

Canonical_SMILES C[NH2+][C@@H]1Cc2c[nH]c3c2c([C@H]1/C=C(/CO)C)ccc3

InChI 1/C16H20N2O/c1-10(9-19)6-13-12-4-3-5-14-16(12)11(8-18-14)7-15(13)17-2/h3-6,8,13,15,17-19H,7,9H2,1-2H3/p+1/fC16H21N2O/h17H/q+1

InChI_3D 1S/C16H20N2O/c1-10(9-19)6-13-12-4-3-5-14-16(12)11(8-18-14)7-15(13)17-2/h3-6,8,13,15,17-19H,7,9H2,1-2H3/p+1/b10-6+/t13-,15-/m1/s1

AuxInfo 1/1/N:14,15,1,2,3,9,11,4,16,10,7,6,12,8,13,5,18,17,19/F:m/rA:40cCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d5;d4s5;d3s5;;w9;s7;s6s9;s11s12;s10;;s10;s4s8;s13s15;s16;s1;s2;s3;s4;s9;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s18;s19;s18;/rC:;.8707,-.4993,0;0,1.0089,0;2.6262,2.5061,0;1.7393,1.0052,0;1.7371,0,0;2.6132,1.498,0;.8707,1.5184,0;3.7206,-1.8527,0;3.3728,-2.7903,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0074,0;2.387,-2.9579,0;6.1912,.4561,0;4.011,-3.5602,0;.8761,2.5245,0;5.2055,.2875,0;4.6491,-4.3302,0;-.4326,-.2506,0;.8712,-.9993,0;-.4337,1.2576,0;2.9839,2.8555,0;4.2135,-1.7689,0;3.6547,1.4717,0;3.9771,.9141,0;2.2805,-.8867,0;3.6486,-.4783,0;2.3032,-2.465,0;2.4708,-3.4509,0;1.8941,-3.0418,0;6.1069,.9489,0;6.2754,-.0368,0;6.684,.5403,0;3.626,-3.8793,0;4.3959,-3.2412,0;.5254,2.8808,0;5.1212,.7804,0;4.4752,-4.799,0;5.2897,-.2053,0;

Duplicates ChEBI3576_p7;ChEBI72949

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3576_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3576_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3576_p7.sdf

Formula	C₁₆H₂₁N₂O
MW	257.35
InChIKey	SAHHMCVYMGARBT-OMQMXMIQNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.55
logP	1.308
PSA	52.63
MR	79.7059
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	145.47941
PM7_Total_Energy_ev	-2909.47128
PM7_Electronic_Energy_ev	-21850.08729
PM7_Dipole_Debye	10.0512
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.504
PM7_LUMO_Energy_ev	-3.42
PM7_COSMO_Area_square_ang	291.52
PM7_COSMO_Volue_cubic_ang	330.06
PM7_Electron_Affinity_ev	3.42
PM7_Ionization_Energy_ev	11.504
PM7_Energy_Gap_ev	8.084
PM7_Global_Hardness_ev	4.042
PM7_Global_Softness_ev	0.24740227610094012
PM7_Chemical_Potential_ev	-7.462
PM7_Electronigativity_ev	7.462
PM7_Back_Donation_Energy_ev	-1.0105
PM7_Electrophilicity_ev	6.887857991093518
OPENEYE_Name	[(4~{R},5~{R})-5-[(~{E})-3-hydroxy-2-methyl-prop-1-enyl]-1,3,4,5-tetrahydrobenzo[cd]indol-4-yl]-methyl-ammonium
SMILES	c1cc2c3c(c[nH]c3c1)CC(C2C=C(C)CO)[NH2+]C
Canonical_SMILES	C[NH2+][C@@H]1Cc2c[nH]c3c2c([C@H]1/C=C(/CO)C)ccc3
InChI	1/C16H20N2O/c1-10(9-19)6-13-12-4-3-5-14-16(12)11(8-18-14)7-15(13)17-2/h3-6,8,13,15,17-19H,7,9H2,1-2H3/p+1/fC16H21N2O/h17H/q+1
InChI_3D	1S/C16H20N2O/c1-10(9-19)6-13-12-4-3-5-14-16(12)11(8-18-14)7-15(13)17-2/h3-6,8,13,15,17-19H,7,9H2,1-2H3/p+1/b10-6+/t13-,15-/m1/s1
AuxInfo	1/1/N:14,15,1,2,3,9,11,4,16,10,7,6,12,8,13,5,18,17,19/F:m/rA:40cCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d5;d4s5;d3s5;;w9;s7;s6s9;s11s12;s10;;s10;s4s8;s13s15;s16;s1;s2;s3;s4;s9;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s18;s19;s18;/rC:;.8707,-.4993,0;0,1.0089,0;2.6262,2.5061,0;1.7393,1.0052,0;1.7371,0,0;2.6132,1.498,0;.8707,1.5184,0;3.7206,-1.8527,0;3.3728,-2.7903,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0074,0;2.387,-2.9579,0;6.1912,.4561,0;4.011,-3.5602,0;.8761,2.5245,0;5.2055,.2875,0;4.6491,-4.3302,0;-.4326,-.2506,0;.8712,-.9993,0;-.4337,1.2576,0;2.9839,2.8555,0;4.2135,-1.7689,0;3.6547,1.4717,0;3.9771,.9141,0;2.2805,-.8867,0;3.6486,-.4783,0;2.3032,-2.465,0;2.4708,-3.4509,0;1.8941,-3.0418,0;6.1069,.9489,0;6.2754,-.0368,0;6.684,.5403,0;3.626,-3.8793,0;4.3959,-3.2412,0;.5254,2.8808,0;5.1212,.7804,0;4.4752,-4.799,0;5.2897,-.2053,0;
Duplicates	ChEBI3576_p7;ChEBI72949
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3576_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3576_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3576_p7.sdf