CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109321_s0_p7 (10005)

Formula C₂₂H₂₈NO₆

MW 402.47

InChIKey VYTSKBJAUKIOPN-YSTQRHJXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.5

logP 3.1247

PSA 70.82

MR 113.558

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.77169

PM7_Total_Energy_ev -5029.97844

PM7_Electronic_Energy_ev -45133.87624

PM7_Dipole_Debye 8.93066

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.948

PM7_LUMO_Energy_ev -3.607

PM7_COSMO_Area_square_ang 392.6

PM7_COSMO_Volue_cubic_ang 474.41

PM7_Electron_Affinity_ev 3.607

PM7_Ionization_Energy_ev 10.948

PM7_Energy_Gap_ev 7.341

PM7_Global_Hardness_ev 3.6705

PM7_Global_Softness_ev 0.27244244653316985

PM7_Chemical_Potential_ev -7.2775

PM7_Electronigativity_ev 7.2775

PM7_Back_Donation_Energy_ev -0.917625

PM7_Electrophilicity_ev 7.214549278027516

OPENEYE_Name (6~{S},6~{a}~{R},7~{R})-1,2,3,9,10-pentamethoxy-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(c(c4CC[NH+]3C)OC)OC)OC)O

Canonical_SMILES COc1cc2c(cc1OC)[C@@H](O)[C@H]1c3c2c(OC)c(OC)c(c3CC[N@@H+]1C)OC

InChI 1/C22H27NO6/c1-23-8-7-11-16-17(21(28-5)22(29-6)20(11)27-4)12-9-14(25-2)15(26-3)10-13(12)19(24)18(16)23/h9-10,18-19,24H,7-8H2,1-6H3/p+1/fC22H28NO6/h23H/q+1

InChI_3D 1S/C22H27NO6/c1-23-8-7-11-16-17(21(28-5)22(29-6)20(11)27-4)12-9-14(25-2)15(26-3)10-13(12)19(24)18(16)23/h9-10,18-19,24H,7-8H2,1-6H3/p+1/t18-,19-/m1/s1

AuxInfo 1/1/N:17,18,19,21,20,22,13,14,1,2,7,3,5,8,9,6,4,15,16,11,10,12,23,24,25,26,28,27,29/F:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s3;d2s3;d4;s6;s1;s2d8;s4;d7;d10s11;s7;s13;s6;s5s15;;;;;;;s14s15s17;s16;s8s18;s9s19;s10s20;s11s21;s12s22;s1;s2;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;s23;/rC:.8727,1.5179,0;.8749,-.5054,0;1.7483,1.0172,0;2.6179,1.524,0;1.7493,.005,0;3.4933,1.0293,0;4.3547,1.5371,0;.0014,1.0126,0;;2.604,2.5267,0;4.3484,2.5419,0;3.473,3.0368,0;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;1.7222,4.0175,0;6.727,2.9351,0;4.3268,4.5438,0;4.3788,-.4915,0;3.7535,-1.8353,0;-.8648,1.5124,0;-.8664,-.4993,0;1.7328,3.0176,0;5.8572,3.4285,0;3.4649,4.0368,0;.8712,2.0179,0;.876,-1.0054,0;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;5.8922,-1.5024,0;5.1297,-2.1494,0;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;1.2223,4.0122,0;2.2222,4.0228,0;1.717,4.5175,0;6.4804,2.5002,0;6.9737,3.37,0;7.1619,2.6885,0;4.5803,4.1128,0;4.0733,4.9748,0;4.7578,4.7973,0;3.5838,-2.3056,0;4.0595,-.8763,0;

Duplicates CHEMBL109321_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109321_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109321_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109321_s0_p7.sdf

Formula	C₂₂H₂₈NO₆
MW	402.47
InChIKey	VYTSKBJAUKIOPN-YSTQRHJXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.5
logP	3.1247
PSA	70.82
MR	113.558
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.77169
PM7_Total_Energy_ev	-5029.97844
PM7_Electronic_Energy_ev	-45133.87624
PM7_Dipole_Debye	8.93066
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.948
PM7_LUMO_Energy_ev	-3.607
PM7_COSMO_Area_square_ang	392.6
PM7_COSMO_Volue_cubic_ang	474.41
PM7_Electron_Affinity_ev	3.607
PM7_Ionization_Energy_ev	10.948
PM7_Energy_Gap_ev	7.341
PM7_Global_Hardness_ev	3.6705
PM7_Global_Softness_ev	0.27244244653316985
PM7_Chemical_Potential_ev	-7.2775
PM7_Electronigativity_ev	7.2775
PM7_Back_Donation_Energy_ev	-0.917625
PM7_Electrophilicity_ev	7.214549278027516
OPENEYE_Name	(6~{S},6~{a}~{R},7~{R})-1,2,3,9,10-pentamethoxy-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(c(c4CC[NH+]3C)OC)OC)OC)O
Canonical_SMILES	COc1cc2c(cc1OC)[C@@H](O)[C@H]1c3c2c(OC)c(OC)c(c3CC[N@@H+]1C)OC
InChI	1/C22H27NO6/c1-23-8-7-11-16-17(21(28-5)22(29-6)20(11)27-4)12-9-14(25-2)15(26-3)10-13(12)19(24)18(16)23/h9-10,18-19,24H,7-8H2,1-6H3/p+1/fC22H28NO6/h23H/q+1
InChI_3D	1S/C22H27NO6/c1-23-8-7-11-16-17(21(28-5)22(29-6)20(11)27-4)12-9-14(25-2)15(26-3)10-13(12)19(24)18(16)23/h9-10,18-19,24H,7-8H2,1-6H3/p+1/t18-,19-/m1/s1
AuxInfo	1/1/N:17,18,19,21,20,22,13,14,1,2,7,3,5,8,9,6,4,15,16,11,10,12,23,24,25,26,28,27,29/F:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s3;d2s3;d4;s6;s1;s2d8;s4;d7;d10s11;s7;s13;s6;s5s15;;;;;;;s14s15s17;s16;s8s18;s9s19;s10s20;s11s21;s12s22;s1;s2;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;s23;/rC:.8727,1.5179,0;.8749,-.5054,0;1.7483,1.0172,0;2.6179,1.524,0;1.7493,.005,0;3.4933,1.0293,0;4.3547,1.5371,0;.0014,1.0126,0;;2.604,2.5267,0;4.3484,2.5419,0;3.473,3.0368,0;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;1.7222,4.0175,0;6.727,2.9351,0;4.3268,4.5438,0;4.3788,-.4915,0;3.7535,-1.8353,0;-.8648,1.5124,0;-.8664,-.4993,0;1.7328,3.0176,0;5.8572,3.4285,0;3.4649,4.0368,0;.8712,2.0179,0;.876,-1.0054,0;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;5.8922,-1.5024,0;5.1297,-2.1494,0;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;1.2223,4.0122,0;2.2222,4.0228,0;1.717,4.5175,0;6.4804,2.5002,0;6.9737,3.37,0;7.1619,2.6885,0;4.5803,4.1128,0;4.0733,4.9748,0;4.7578,4.7973,0;3.5838,-2.3056,0;4.0595,-.8763,0;
Duplicates	CHEMBL109321_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109321_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109321_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109321_s0_p7.sdf