CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109321_s0_p0 (10004)

Formula C₂₂H₂₇NO₆

MW 401.46

InChIKey VYTSKBJAUKIOPN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.5

logP 2.9105

PSA 69.62

MR 112.595

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.32692

PM7_Total_Energy_ev -5022.19407

PM7_Electronic_Energy_ev -44706.25139

PM7_Dipole_Debye 1.67437

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.516

PM7_LUMO_Energy_ev -0.533

PM7_COSMO_Area_square_ang 388.78

PM7_COSMO_Volue_cubic_ang 475.04

PM7_Electron_Affinity_ev 0.533

PM7_Ionization_Energy_ev 8.516

PM7_Energy_Gap_ev 7.983

PM7_Global_Hardness_ev 3.9915

PM7_Global_Softness_ev 0.2505323813102844

PM7_Chemical_Potential_ev -4.5245

PM7_Electronigativity_ev 4.5245

PM7_Back_Donation_Energy_ev -0.997875

PM7_Electrophilicity_ev 2.5643367468370286

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-7-ol

SMILES c1c-2c(cc(c1OC)OC)C(C3c4c2c(c(c(c4CCN3C)OC)OC)OC)O

Canonical_SMILES COc1cc2c(cc1OC)[C@@H](O)[C@H]1c3c2c(OC)c(c(c3CCN1C)OC)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

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/t18-,19-/m1/s1

AuxInfo 1/0/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/rA:56cCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;4.3843,-1.4915,0;-.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;1.9839,-1.2656,0;-.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;2.9473,-.88,0;4.8843,-1.4887,0;3.8843,-1.4942,0;4.387,-1.9915,0;-.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;2.1561,-1.735,0;

Duplicates CHEMBL109321_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109321_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109321_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109321_s0_p0.sdf

Formula	C₂₂H₂₇NO₆
MW	401.46
InChIKey	VYTSKBJAUKIOPN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.5
logP	2.9105
PSA	69.62
MR	112.595
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.32692
PM7_Total_Energy_ev	-5022.19407
PM7_Electronic_Energy_ev	-44706.25139
PM7_Dipole_Debye	1.67437
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.516
PM7_LUMO_Energy_ev	-0.533
PM7_COSMO_Area_square_ang	388.78
PM7_COSMO_Volue_cubic_ang	475.04
PM7_Electron_Affinity_ev	0.533
PM7_Ionization_Energy_ev	8.516
PM7_Energy_Gap_ev	7.983
PM7_Global_Hardness_ev	3.9915
PM7_Global_Softness_ev	0.2505323813102844
PM7_Chemical_Potential_ev	-4.5245
PM7_Electronigativity_ev	4.5245
PM7_Back_Donation_Energy_ev	-0.997875
PM7_Electrophilicity_ev	2.5643367468370286
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-7-ol
SMILES	c1c-2c(cc(c1OC)OC)C(C3c4c2c(c(c(c4CCN3C)OC)OC)OC)O
Canonical_SMILES	COc1cc2c(cc1OC)[C@@H](O)[C@H]1c3c2c(OC)c(c(c3CCN1C)OC)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
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/t18-,19-/m1/s1
AuxInfo	1/0/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/rA:56cCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;4.3843,-1.4915,0;-.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;1.9839,-1.2656,0;-.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;2.9473,-.88,0;4.8843,-1.4887,0;3.8843,-1.4942,0;4.387,-1.9915,0;-.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;2.1561,-1.735,0;
Duplicates	CHEMBL109321_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109321_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109321_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109321_s0_p0.sdf