CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109846_s0_p7 (10612)

Formula C₂₁H₂₆NO₅

MW 372.44

InChIKey ZEMPGHLRDGSFGK-VRUSLUMUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.42

logP 3.1161

PSA 61.59

MR 107.066

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.35996

PM7_Total_Energy_ev -4585.24256

PM7_Electronic_Energy_ev -39665.83724

PM7_Dipole_Debye 9.58448

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.073

PM7_LUMO_Energy_ev -3.63

PM7_COSMO_Area_square_ang 368.31

PM7_COSMO_Volue_cubic_ang 440.43

PM7_Electron_Affinity_ev 3.63

PM7_Ionization_Energy_ev 11.073

PM7_Energy_Gap_ev 7.443

PM7_Global_Hardness_ev 3.7215

PM7_Global_Softness_ev 0.2687088539567379

PM7_Chemical_Potential_ev -7.3515

PM7_Electronigativity_ev 7.3515

PM7_Back_Donation_Energy_ev -0.930375

PM7_Electrophilicity_ev 7.26112484885127

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

SMILES c1c-2c(cc(c1OC)OC)C(C3c4c2c(c(cc4CC[NH+]3C)OC)OC)O

Canonical_SMILES COc1cc2c(cc1OC)[C@@H](O)[C@H]1c3c2c(OC)c(OC)cc3CC[N@@H+]1C

InChI 1/C21H25NO5/c1-22-7-6-11-8-16(26-4)21(27-5)18-12-9-14(24-2)15(25-3)10-13(12)20(23)19(22)17(11)18/h8-10,19-20,23H,6-7H2,1-5H3/p+1/fC21H26NO5/h22H/q+1

InChI_3D 1S/C21H25NO5/c1-22-7-6-11-8-16(26-4)21(27-5)18-12-9-14(24-2)15(25-3)10-13(12)20(23)19(22)17(11)18/h8-10,19-20,23H,6-7H2,1-5H3/p+1/t19-,20-/m1/s1

AuxInfo 1/1/N:17,18,19,20,21,13,14,3,1,2,7,4,6,9,10,11,8,5,15,16,12,22,23,24,25,26,27/F:m/rA:53cCCCCCCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s4;d2s4;d3;d5s7;s1;s2d9;s3;s5d11;s7;s13;s8;s6s15;;;;;;s14s15s17;s16;s9s18;s10s19;s11s20;s12s21;s1;s2;s3;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s23;s22;/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;5.2458,1.0402,0;5.2552,.0208,0;3.4985,.0102,0;2.6248,-.4979,0;5.511,-1.8259,0;-.865,2.5124,0;-.8672,-1.4993,0;4.3268,4.5438,0;1.7222,4.0175,0;4.3788,-.4915,0;3.7535,-1.8353,0;-.8648,1.5124,0;-.8664,-.4993,0;3.4649,4.0368,0;1.7328,3.0176,0;.8712,2.0179,0;.876,-1.0054,0;4.7795,2.7952,0;5.4107,1.5122,0;5.7391,.9589,0;5.7469,.1115,0;5.4293,-.4479,0;3.9302,.2625,0;2.3044,-.8817,0;5.1297,-2.1494,0;5.8922,-1.5024,0;5.8344,-2.2072,0;-.365,2.5125,0;-1.365,2.5122,0;-.8652,3.0124,0;-.3672,-1.4997,0;-1.3672,-1.4989,0;-.8676,-1.9993,0;4.0733,4.9748,0;4.5803,4.1128,0;4.7578,4.7973,0;2.2222,4.0228,0;1.2223,4.0122,0;1.717,4.5175,0;3.5838,-2.3056,0;4.0595,-.8763,0;

Duplicates CHEMBL109846_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109846_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109846_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109846_s0_p7.sdf

Formula	C₂₁H₂₆NO₅
MW	372.44
InChIKey	ZEMPGHLRDGSFGK-VRUSLUMUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.42
logP	3.1161
PSA	61.59
MR	107.066
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.35996
PM7_Total_Energy_ev	-4585.24256
PM7_Electronic_Energy_ev	-39665.83724
PM7_Dipole_Debye	9.58448
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.073
PM7_LUMO_Energy_ev	-3.63
PM7_COSMO_Area_square_ang	368.31
PM7_COSMO_Volue_cubic_ang	440.43
PM7_Electron_Affinity_ev	3.63
PM7_Ionization_Energy_ev	11.073
PM7_Energy_Gap_ev	7.443
PM7_Global_Hardness_ev	3.7215
PM7_Global_Softness_ev	0.2687088539567379
PM7_Chemical_Potential_ev	-7.3515
PM7_Electronigativity_ev	7.3515
PM7_Back_Donation_Energy_ev	-0.930375
PM7_Electrophilicity_ev	7.26112484885127
OPENEYE_Name	(6~{S},6~{a}~{R},7~{R})-1,2,9,10-tetramethoxy-6-methyl-5,6,6~{a},7-tetrahydro-4~{H}-dibenzo[de,g]quinolin-6-ium-7-ol
SMILES	c1c-2c(cc(c1OC)OC)C(C3c4c2c(c(cc4CC[NH+]3C)OC)OC)O
Canonical_SMILES	COc1cc2c(cc1OC)[C@@H](O)[C@H]1c3c2c(OC)c(OC)cc3CC[N@@H+]1C
InChI	1/C21H25NO5/c1-22-7-6-11-8-16(26-4)21(27-5)18-12-9-14(24-2)15(25-3)10-13(12)20(23)19(22)17(11)18/h8-10,19-20,23H,6-7H2,1-5H3/p+1/fC21H26NO5/h22H/q+1
InChI_3D	1S/C21H25NO5/c1-22-7-6-11-8-16(26-4)21(27-5)18-12-9-14(24-2)15(25-3)10-13(12)20(23)19(22)17(11)18/h8-10,19-20,23H,6-7H2,1-5H3/p+1/t19-,20-/m1/s1
AuxInfo	1/1/N:17,18,19,20,21,13,14,3,1,2,7,4,6,9,10,11,8,5,15,16,12,22,23,24,25,26,27/F:m/rA:53cCCCCCCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s4;d2s4;d3;d5s7;s1;s2d9;s3;s5d11;s7;s13;s8;s6s15;;;;;;s14s15s17;s16;s9s18;s10s19;s11s20;s12s21;s1;s2;s3;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s23;s22;/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;5.2458,1.0402,0;5.2552,.0208,0;3.4985,.0102,0;2.6248,-.4979,0;5.511,-1.8259,0;-.865,2.5124,0;-.8672,-1.4993,0;4.3268,4.5438,0;1.7222,4.0175,0;4.3788,-.4915,0;3.7535,-1.8353,0;-.8648,1.5124,0;-.8664,-.4993,0;3.4649,4.0368,0;1.7328,3.0176,0;.8712,2.0179,0;.876,-1.0054,0;4.7795,2.7952,0;5.4107,1.5122,0;5.7391,.9589,0;5.7469,.1115,0;5.4293,-.4479,0;3.9302,.2625,0;2.3044,-.8817,0;5.1297,-2.1494,0;5.8922,-1.5024,0;5.8344,-2.2072,0;-.365,2.5125,0;-1.365,2.5122,0;-.8652,3.0124,0;-.3672,-1.4997,0;-1.3672,-1.4989,0;-.8676,-1.9993,0;4.0733,4.9748,0;4.5803,4.1128,0;4.7578,4.7973,0;2.2222,4.0228,0;1.2223,4.0122,0;1.717,4.5175,0;3.5838,-2.3056,0;4.0595,-.8763,0;
Duplicates	CHEMBL109846_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109846_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109846_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109846_s0_p7.sdf