CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3164_p7 (1062)

Formula C₁₉H₂₂NO₄

MW 328.39

InChIKey PLEOQAHCVRVCDL-LZRZXQFNNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.89

logP 3.0192

PSA 63.36

MR 96.9657

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.16684

PM7_Total_Energy_ev -3990.92383

PM7_Electronic_Energy_ev -31572.38628

PM7_Dipole_Debye 15.39465

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.862

PM7_LUMO_Energy_ev -3.711

PM7_COSMO_Area_square_ang 335.9

PM7_COSMO_Volue_cubic_ang 382.74

PM7_Electron_Affinity_ev 3.711

PM7_Ionization_Energy_ev 10.862

PM7_Energy_Gap_ev 7.151

PM7_Global_Hardness_ev 3.5755

PM7_Global_Softness_ev 0.27968116347364

PM7_Chemical_Potential_ev -7.2865

PM7_Electronigativity_ev 7.2865

PM7_Back_Donation_Energy_ev -0.893875

PM7_Electrophilicity_ev 7.424567508040833

OPENEYE_Name (6~{S},6~{a}~{S})-2,9-dimethoxy-6-methyl-5,6,6~{a},7-tetrahydro-4~{H}-dibenzo[de,g]quinolin-6-ium-1,10-diol

SMILES c1c-2c(cc(c1O)OC)CC3c4c2c(c(cc4CC[NH+]3C)OC)O

Canonical_SMILES COc1cc2C[C@@H]3[N@@H+](C)CCc4c3c(c2cc1O)c(O)c(c4)OC

InChI 1/C19H21NO4/c1-20-5-4-10-7-16(24-3)19(22)18-12-9-14(21)15(23-2)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/p+1/fC19H22NO4/h20H/q+1

InChI_3D 1S/C19H21NO4/c1-20-5-4-10-7-16(24-3)19(22)18-12-9-14(21)15(23-2)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/p+1/t13-/m0/s1

AuxInfo 1/1/N:17,18,19,14,15,13,3,2,1,7,6,4,16,9,10,11,8,5,12,20,21,22,23,24/F:m/rA:46cCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s4;d2s4;d3;d5s7;s1;s2d9;s3;s5d11;s6;s7;s14;s8s13;;;;s15s16s17;s9;s12;s10s18;s11s19;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s21;s22;s20;/rC:.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;.0014,1.0126,0;;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;5.511,-1.8259,0;-.8672,-1.4993,0;2.5948,4.5297,0;4.3788,-.4915,0;-.8648,1.5124,0;1.0793,3.3857,0;-.8664,-.4993,0;3.4649,4.0368,0;.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;5.1297,-2.1494,0;5.8922,-1.5024,0;5.8344,-2.2072,0;-.3672,-1.4997,0;-1.3672,-1.4989,0;-.8676,-1.9993,0;2.8413,4.9647,0;2.3483,4.0947,0;2.1598,4.7762,0;-1.2977,1.2622,0;.649,3.1311,0;4.0595,-.8763,0;

Duplicates ChEBI3164_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3164_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3164_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3164_p7.sdf

Formula	C₁₉H₂₂NO₄
MW	328.39
InChIKey	PLEOQAHCVRVCDL-LZRZXQFNNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.89
logP	3.0192
PSA	63.36
MR	96.9657
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.16684
PM7_Total_Energy_ev	-3990.92383
PM7_Electronic_Energy_ev	-31572.38628
PM7_Dipole_Debye	15.39465
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.862
PM7_LUMO_Energy_ev	-3.711
PM7_COSMO_Area_square_ang	335.9
PM7_COSMO_Volue_cubic_ang	382.74
PM7_Electron_Affinity_ev	3.711
PM7_Ionization_Energy_ev	10.862
PM7_Energy_Gap_ev	7.151
PM7_Global_Hardness_ev	3.5755
PM7_Global_Softness_ev	0.27968116347364
PM7_Chemical_Potential_ev	-7.2865
PM7_Electronigativity_ev	7.2865
PM7_Back_Donation_Energy_ev	-0.893875
PM7_Electrophilicity_ev	7.424567508040833
OPENEYE_Name	(6~{S},6~{a}~{S})-2,9-dimethoxy-6-methyl-5,6,6~{a},7-tetrahydro-4~{H}-dibenzo[de,g]quinolin-6-ium-1,10-diol
SMILES	c1c-2c(cc(c1O)OC)CC3c4c2c(c(cc4CC[NH+]3C)OC)O
Canonical_SMILES	COc1cc2C[C@@H]3[N@@H+](C)CCc4c3c(c2cc1O)c(O)c(c4)OC
InChI	1/C19H21NO4/c1-20-5-4-10-7-16(24-3)19(22)18-12-9-14(21)15(23-2)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/p+1/fC19H22NO4/h20H/q+1
InChI_3D	1S/C19H21NO4/c1-20-5-4-10-7-16(24-3)19(22)18-12-9-14(21)15(23-2)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/p+1/t13-/m0/s1
AuxInfo	1/1/N:17,18,19,14,15,13,3,2,1,7,6,4,16,9,10,11,8,5,12,20,21,22,23,24/F:m/rA:46cCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s4;d2s4;d3;d5s7;s1;s2d9;s3;s5d11;s6;s7;s14;s8s13;;;;s15s16s17;s9;s12;s10s18;s11s19;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s21;s22;s20;/rC:.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;.0014,1.0126,0;;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;5.511,-1.8259,0;-.8672,-1.4993,0;2.5948,4.5297,0;4.3788,-.4915,0;-.8648,1.5124,0;1.0793,3.3857,0;-.8664,-.4993,0;3.4649,4.0368,0;.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;5.1297,-2.1494,0;5.8922,-1.5024,0;5.8344,-2.2072,0;-.3672,-1.4997,0;-1.3672,-1.4989,0;-.8676,-1.9993,0;2.8413,4.9647,0;2.3483,4.0947,0;2.1598,4.7762,0;-1.2977,1.2622,0;.649,3.1311,0;4.0595,-.8763,0;
Duplicates	ChEBI3164_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3164_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3164_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3164_p7.sdf