CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI84_p7 (102)

Formula C₁₇H₁₈NO₂

MW 268.33

InChIKey DUSFBAYEYGRYOT-LMKLATPFNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.31

logP 3.3537

PSA 46.07

MR 83.5494

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 111.5186

PM7_Total_Energy_ev -3101.01015

PM7_Electronic_Energy_ev -22976.84346

PM7_Dipole_Debye 12.47054

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.609

PM7_LUMO_Energy_ev -3.673

PM7_COSMO_Area_square_ang 282.23

PM7_COSMO_Volue_cubic_ang 316.47

PM7_Electron_Affinity_ev 3.673

PM7_Ionization_Energy_ev 11.609

PM7_Energy_Gap_ev 7.936

PM7_Global_Hardness_ev 3.968

PM7_Global_Softness_ev 0.25201612903225806

PM7_Chemical_Potential_ev -7.641

PM7_Electronigativity_ev 7.641

PM7_Back_Donation_Energy_ev -0.992

PM7_Electrophilicity_ev 7.3569658518145165

OPENEYE_Name (6~{a}~{R})-2-methoxy-5,6,6~{a},7-tetrahydro-4~{H}-dibenzo[de,g]quinolin-6-ium-1-ol

SMILES c1ccc2c(c1)-c3c4c(cc(c3O)OC)CC[NH2+]C4C2

Canonical_SMILES COc1cc2CC[NH2+][C@H]3c2c(c1O)c1ccccc1C3

InChI 1/C17H17NO2/c1-20-14-9-11-6-7-18-13-8-10-4-2-3-5-12(10)16(15(11)13)17(14)19/h2-5,9,13,18-19H,6-8H2,1H3/p+1/fC17H18NO2/h18H/q+1

InChI_3D 1S/C17H17NO2/c1-20-14-9-11-6-7-18-13-8-10-4-2-3-5-12(10)16(15(11)13)17(14)19/h2-5,9,13,18-19H,6-8H2,1H3/p+1/t13-/m1/s1

AuxInfo 1/1/N:17,2,1,4,3,14,15,13,5,8,9,6,16,11,10,7,12,18,19,20/F:m/rA:38cCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;s6;d4s6;d5;d7s9;s5;s7d11;s8;s9;s14;s10s13;;s15s16;s12;s11s17;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s19;s18;/rC:.0014,1.0126,0;;.8727,1.5179,0;.8749,-.5054,0;4.3484,2.5419,0;1.7483,1.0172,0;2.6179,1.524,0;1.7493,.005,0;4.3547,1.5371,0;3.4933,1.0293,0;3.473,3.0368,0;2.604,2.5267,0;2.6248,-.4979,0;5.2458,1.0402,0;5.2552,.0208,0;3.4985,.0102,0;2.5948,4.5297,0;4.3788,-.4915,0;1.0793,3.3857,0;3.4649,4.0368,0;-.4317,1.2625,0;-.4332,-.2496,0;.8712,2.0179,0;.876,-1.0054,0;4.7795,2.7952,0;2.9473,-.88,0;2.3044,-.8817,0;5.4107,1.5122,0;5.7391,.9589,0;5.7469,.1115,0;5.4293,-.4479,0;3.9302,.2625,0;2.3483,4.0947,0;2.8413,4.9647,0;2.1598,4.7762,0;4.7023,-.8728,0;.649,3.1311,0;4.0595,-.8763,0;

Duplicates ChEBI84_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI84_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI84_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI84_p7.sdf

Formula	C₁₇H₁₈NO₂
MW	268.33
InChIKey	DUSFBAYEYGRYOT-LMKLATPFNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.31
logP	3.3537
PSA	46.07
MR	83.5494
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	111.5186
PM7_Total_Energy_ev	-3101.01015
PM7_Electronic_Energy_ev	-22976.84346
PM7_Dipole_Debye	12.47054
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.609
PM7_LUMO_Energy_ev	-3.673
PM7_COSMO_Area_square_ang	282.23
PM7_COSMO_Volue_cubic_ang	316.47
PM7_Electron_Affinity_ev	3.673
PM7_Ionization_Energy_ev	11.609
PM7_Energy_Gap_ev	7.936
PM7_Global_Hardness_ev	3.968
PM7_Global_Softness_ev	0.25201612903225806
PM7_Chemical_Potential_ev	-7.641
PM7_Electronigativity_ev	7.641
PM7_Back_Donation_Energy_ev	-0.992
PM7_Electrophilicity_ev	7.3569658518145165
OPENEYE_Name	(6~{a}~{R})-2-methoxy-5,6,6~{a},7-tetrahydro-4~{H}-dibenzo[de,g]quinolin-6-ium-1-ol
SMILES	c1ccc2c(c1)-c3c4c(cc(c3O)OC)CC[NH2+]C4C2
Canonical_SMILES	COc1cc2CC[NH2+][C@H]3c2c(c1O)c1ccccc1C3
InChI	1/C17H17NO2/c1-20-14-9-11-6-7-18-13-8-10-4-2-3-5-12(10)16(15(11)13)17(14)19/h2-5,9,13,18-19H,6-8H2,1H3/p+1/fC17H18NO2/h18H/q+1
InChI_3D	1S/C17H17NO2/c1-20-14-9-11-6-7-18-13-8-10-4-2-3-5-12(10)16(15(11)13)17(14)19/h2-5,9,13,18-19H,6-8H2,1H3/p+1/t13-/m1/s1
AuxInfo	1/1/N:17,2,1,4,3,14,15,13,5,8,9,6,16,11,10,7,12,18,19,20/F:m/rA:38cCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;s6;d4s6;d5;d7s9;s5;s7d11;s8;s9;s14;s10s13;;s15s16;s12;s11s17;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s19;s18;/rC:.0014,1.0126,0;;.8727,1.5179,0;.8749,-.5054,0;4.3484,2.5419,0;1.7483,1.0172,0;2.6179,1.524,0;1.7493,.005,0;4.3547,1.5371,0;3.4933,1.0293,0;3.473,3.0368,0;2.604,2.5267,0;2.6248,-.4979,0;5.2458,1.0402,0;5.2552,.0208,0;3.4985,.0102,0;2.5948,4.5297,0;4.3788,-.4915,0;1.0793,3.3857,0;3.4649,4.0368,0;-.4317,1.2625,0;-.4332,-.2496,0;.8712,2.0179,0;.876,-1.0054,0;4.7795,2.7952,0;2.9473,-.88,0;2.3044,-.8817,0;5.4107,1.5122,0;5.7391,.9589,0;5.7469,.1115,0;5.4293,-.4479,0;3.9302,.2625,0;2.3483,4.0947,0;2.8413,4.9647,0;2.1598,4.7762,0;4.7023,-.8728,0;.649,3.1311,0;4.0595,-.8763,0;
Duplicates	ChEBI84_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI84_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI84_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI84_p7.sdf