CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2215_p7 (500)

Formula C₁₅H₁₉N₂

MW 227.33

InChIKey NNDATQSUZGLGQT-NOOOSINENA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 17

Number_Rings 4

Number_Bonds 39

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.55

logP 3.0539

PSA 20.23

MR 75.8114

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 179.34527

PM7_Total_Energy_ev -2464.83237

PM7_Electronic_Energy_ev -18293.37798

PM7_Dipole_Debye 9.69746

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.223

PM7_LUMO_Energy_ev -3.59

PM7_COSMO_Area_square_ang 252.76

PM7_COSMO_Volue_cubic_ang 287.18

PM7_Electron_Affinity_ev 3.59

PM7_Ionization_Energy_ev 11.223

PM7_Energy_Gap_ev 7.633

PM7_Global_Hardness_ev 3.8165

PM7_Global_Softness_ev 0.26202017555351764

PM7_Chemical_Potential_ev -7.4065

PM7_Electronigativity_ev 7.4065

PM7_Back_Donation_Energy_ev -0.954125

PM7_Electrophilicity_ev 7.186721112275645

OPENEYE_Name (6~{a}~{R},7~{R},10~{a}~{R})-7-methyl-4,6,6~{a},7,8,9,10,10~{a}-octahydroindolo[4,3-fg]quinolin-7-ium

SMILES c1cc2c3c(c[nH]c3c1)CC4C2CCC[NH+]4C

Canonical_SMILES C[N@@H+]1CCC[C@H]2[C@H]1Cc1c[nH]c3c1c2ccc3

InChI 1/C15H18N2/c1-17-7-3-5-11-12-4-2-6-13-15(12)10(9-16-13)8-14(11)17/h2,4,6,9,11,14,16H,3,5,7-8H2,1H3/p+1/fC15H19N2/h17H/q+1

InChI_3D 1S/C15H18N2/c1-17-7-3-5-11-12-4-2-6-13-15(12)10(9-16-13)8-14(11)17/h2,4,6,9,11,14,16H,3,5,7-8H2,1H3/p+1/t11-,14-/m1/s1

AuxInfo 1/1/N:15,1,10,2,11,3,12,9,4,7,13,6,8,14,5,16,17/F:m/rA:36cCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d5;d4s5;d3s5;s7;;s10;s10;s6s11;s9s13;;s4s8;s12s14s15;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s17;/rC:3.5704,3.0733,0;2.6713,2.5714,0;4.4538,2.5485,0;5.3194,.0131,0;3.5469,1.022,0;2.6635,1.5469,0;3.5546,-.0001,0;4.4381,1.5218,0;2.66,-.5097,0;0,1.0273,0;.8866,1.5462,0;;1.7733,1.0273,0;1.7746,0,0;-.2373,-1.8498,0;5.3118,1.0353,0;.8866,-.5084,0;3.5771,3.5733,0;2.2411,2.8262,0;4.8902,2.7925,0;5.6756,-.3378,0;2.9801,-.8938,0;2.3382,-.8924,0;-.4922,.9395,0;-.1729,1.4965,0;.5644,1.9286,0;1.2087,1.9286,0;-.1701,-.4702,0;-.4925,.0863,0;2.2071,.7786,0;1.3419,.2505,0;.146,-2.1709,0;-.6205,-1.5287,0;-.5584,-2.2331,0;5.7419,1.2903,0;1.2074,-.8919,0;

Duplicates ChEBI2215_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2215_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2215_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2215_p7.sdf

Formula	C₁₅H₁₉N₂
MW	227.33
InChIKey	NNDATQSUZGLGQT-NOOOSINENA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	17
Number_Rings	4
Number_Bonds	39
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.55
logP	3.0539
PSA	20.23
MR	75.8114
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	179.34527
PM7_Total_Energy_ev	-2464.83237
PM7_Electronic_Energy_ev	-18293.37798
PM7_Dipole_Debye	9.69746
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.223
PM7_LUMO_Energy_ev	-3.59
PM7_COSMO_Area_square_ang	252.76
PM7_COSMO_Volue_cubic_ang	287.18
PM7_Electron_Affinity_ev	3.59
PM7_Ionization_Energy_ev	11.223
PM7_Energy_Gap_ev	7.633
PM7_Global_Hardness_ev	3.8165
PM7_Global_Softness_ev	0.26202017555351764
PM7_Chemical_Potential_ev	-7.4065
PM7_Electronigativity_ev	7.4065
PM7_Back_Donation_Energy_ev	-0.954125
PM7_Electrophilicity_ev	7.186721112275645
OPENEYE_Name	(6~{a}~{R},7~{R},10~{a}~{R})-7-methyl-4,6,6~{a},7,8,9,10,10~{a}-octahydroindolo[4,3-fg]quinolin-7-ium
SMILES	c1cc2c3c(c[nH]c3c1)CC4C2CCC[NH+]4C
Canonical_SMILES	C[N@@H+]1CCC[C@H]2[C@H]1Cc1c[nH]c3c1c2ccc3
InChI	1/C15H18N2/c1-17-7-3-5-11-12-4-2-6-13-15(12)10(9-16-13)8-14(11)17/h2,4,6,9,11,14,16H,3,5,7-8H2,1H3/p+1/fC15H19N2/h17H/q+1
InChI_3D	1S/C15H18N2/c1-17-7-3-5-11-12-4-2-6-13-15(12)10(9-16-13)8-14(11)17/h2,4,6,9,11,14,16H,3,5,7-8H2,1H3/p+1/t11-,14-/m1/s1
AuxInfo	1/1/N:15,1,10,2,11,3,12,9,4,7,13,6,8,14,5,16,17/F:m/rA:36cCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d5;d4s5;d3s5;s7;;s10;s10;s6s11;s9s13;;s4s8;s12s14s15;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s17;/rC:3.5704,3.0733,0;2.6713,2.5714,0;4.4538,2.5485,0;5.3194,.0131,0;3.5469,1.022,0;2.6635,1.5469,0;3.5546,-.0001,0;4.4381,1.5218,0;2.66,-.5097,0;0,1.0273,0;.8866,1.5462,0;;1.7733,1.0273,0;1.7746,0,0;-.2373,-1.8498,0;5.3118,1.0353,0;.8866,-.5084,0;3.5771,3.5733,0;2.2411,2.8262,0;4.8902,2.7925,0;5.6756,-.3378,0;2.9801,-.8938,0;2.3382,-.8924,0;-.4922,.9395,0;-.1729,1.4965,0;.5644,1.9286,0;1.2087,1.9286,0;-.1701,-.4702,0;-.4925,.0863,0;2.2071,.7786,0;1.3419,.2505,0;.146,-2.1709,0;-.6205,-1.5287,0;-.5584,-2.2331,0;5.7419,1.2903,0;1.2074,-.8919,0;
Duplicates	ChEBI2215_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2215_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2215_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2215_p7.sdf