CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9104 (4095)

Formula C₁₉H₁₆N₂

MW 272.35

InChIKey UQVUEULZDJRMJR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 21

Number_Rings 5

Number_Bonds 42

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.4

logP 3.9386

PSA 19.89

MR 88.5307

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 105.78005

PM7_Total_Energy_ev -2920.41171

PM7_Electronic_Energy_ev -21721.38034

PM7_Dipole_Debye 8.43622

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.669

PM7_LUMO_Energy_ev -1.28

PM7_COSMO_Area_square_ang 292.6

PM7_COSMO_Volue_cubic_ang 322.11

PM7_Electron_Affinity_ev 1.28

PM7_Ionization_Energy_ev 7.669

PM7_Energy_Gap_ev 6.389

PM7_Global_Hardness_ev 3.1945

PM7_Global_Softness_ev 0.3130380341211457

PM7_Chemical_Potential_ev -4.4745

PM7_Electronigativity_ev 4.4745

PM7_Back_Donation_Energy_ev -0.798625

PM7_Electrophilicity_ev 3.1336907575520425

OPENEYE_Name 16,17,18,19-tetrahydroyohimban-13-ium-3-ide

SMILES c1ccc2c(c1)c3cc[n+]4cc5c(cc4c3[n-]2)CCCC5

Canonical_SMILES C1CCc2c(C1)cc1[n+](c2)ccc2c1[nH]c1c2cccc1

InChI 1/C19H16N2/c1-2-6-14-12-21-10-9-16-15-7-3-4-8-17(15)20-19(16)18(21)11-13(14)5-1/h3-4,7-12H,1-2,5-6H2

InChI_3D 1S/C19H16N2/c1-2-6-14-12-21-10-9-16-15-7-3-4-8-17(15)20-19(16)18(21)11-13(14)5-1/h3-4,7-12H,1-2,5-6H2/p+1

AuxInfo 1/1/N:18,19,1,2,16,17,3,4,5,7,6,8,11,12,9,10,13,15,14,20,21/rA:37nCCCCCCCCCCCCCCCCCCCN-N+HHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;;d3;s5s9;d6;d8s11;d4s9;d10;s6s14;s11;s12;s16;s17s18;s13s14;s7s8d15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;/rC:6.962,4.052,0;6.0852,4.552,0;6.9636,3.0468,0;5.2207,4.0461,0;5.2513,.0208,0;2.616,1.5228,0;4.3756,-.4912,0;2.6229,-.4976,0;6.0956,2.5436,0;5.2363,1.0363,0;1.747,1.0164,0;1.748,.005,0;5.2245,3.0461,0;4.3617,1.536,0;3.4916,1.0248,0;.8722,1.5167,0;.8744,-.505,0;.0015,1.0118,0;;4.3495,2.5413,0;3.496,.0101,0;7.3941,4.3035,0;6.0824,5.052,0;7.397,2.7975,0;4.7865,4.294,0;5.6868,-.2248,0;2.6134,2.0228,0;4.3784,-.9912,0;2.6242,-.9976,0;.5498,1.8989,0;1.1923,1.9008,0;1.197,-.887,0;.5536,-.8885,0;-.4909,.9251,0;-.1699,1.4815,0;-.1713,-.4697,0;-.4923,.0873,0;

Duplicates ChEBI9104

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9104.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9104.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9104.sdf

Formula	C₁₉H₁₆N₂
MW	272.35
InChIKey	UQVUEULZDJRMJR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	21
Number_Rings	5
Number_Bonds	42
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.4
logP	3.9386
PSA	19.89
MR	88.5307
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	105.78005
PM7_Total_Energy_ev	-2920.41171
PM7_Electronic_Energy_ev	-21721.38034
PM7_Dipole_Debye	8.43622
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.669
PM7_LUMO_Energy_ev	-1.28
PM7_COSMO_Area_square_ang	292.6
PM7_COSMO_Volue_cubic_ang	322.11
PM7_Electron_Affinity_ev	1.28
PM7_Ionization_Energy_ev	7.669
PM7_Energy_Gap_ev	6.389
PM7_Global_Hardness_ev	3.1945
PM7_Global_Softness_ev	0.3130380341211457
PM7_Chemical_Potential_ev	-4.4745
PM7_Electronigativity_ev	4.4745
PM7_Back_Donation_Energy_ev	-0.798625
PM7_Electrophilicity_ev	3.1336907575520425
OPENEYE_Name	16,17,18,19-tetrahydroyohimban-13-ium-3-ide
SMILES	c1ccc2c(c1)c3cc[n+]4cc5c(cc4c3[n-]2)CCCC5
Canonical_SMILES	C1CCc2c(C1)cc1[n+](c2)ccc2c1[nH]c1c2cccc1
InChI	1/C19H16N2/c1-2-6-14-12-21-10-9-16-15-7-3-4-8-17(15)20-19(16)18(21)11-13(14)5-1/h3-4,7-12H,1-2,5-6H2
InChI_3D	1S/C19H16N2/c1-2-6-14-12-21-10-9-16-15-7-3-4-8-17(15)20-19(16)18(21)11-13(14)5-1/h3-4,7-12H,1-2,5-6H2/p+1
AuxInfo	1/1/N:18,19,1,2,16,17,3,4,5,7,6,8,11,12,9,10,13,15,14,20,21/rA:37nCCCCCCCCCCCCCCCCCCCN-N+HHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;;d3;s5s9;d6;d8s11;d4s9;d10;s6s14;s11;s12;s16;s17s18;s13s14;s7s8d15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;/rC:6.962,4.052,0;6.0852,4.552,0;6.9636,3.0468,0;5.2207,4.0461,0;5.2513,.0208,0;2.616,1.5228,0;4.3756,-.4912,0;2.6229,-.4976,0;6.0956,2.5436,0;5.2363,1.0363,0;1.747,1.0164,0;1.748,.005,0;5.2245,3.0461,0;4.3617,1.536,0;3.4916,1.0248,0;.8722,1.5167,0;.8744,-.505,0;.0015,1.0118,0;;4.3495,2.5413,0;3.496,.0101,0;7.3941,4.3035,0;6.0824,5.052,0;7.397,2.7975,0;4.7865,4.294,0;5.6868,-.2248,0;2.6134,2.0228,0;4.3784,-.9912,0;2.6242,-.9976,0;.5498,1.8989,0;1.1923,1.9008,0;1.197,-.887,0;.5536,-.8885,0;-.4909,.9251,0;-.1699,1.4815,0;-.1713,-.4697,0;-.4923,.0873,0;
Duplicates	ChEBI9104
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9104.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9104.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9104.sdf