CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194057_p7 (2536626)

Formula C₂₆H₃₆NO₄

MW 426.57

InChIKey ICGZICUTHUVFMY-FKFRSFSXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 9

Unbranched_Chain 7

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.74

logP 5.5757

PSA 41.36

MR 129.939

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.75976

PM7_Total_Energy_ev -5039.86403

PM7_Electronic_Energy_ev -46942.53851

PM7_Dipole_Debye 18.43465

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.907

PM7_LUMO_Energy_ev -3.588

PM7_COSMO_Area_square_ang 466.38

PM7_COSMO_Volue_cubic_ang 538.46

PM7_Electron_Affinity_ev 3.588

PM7_Ionization_Energy_ev 10.907

PM7_Energy_Gap_ev 7.319

PM7_Global_Hardness_ev 3.6595

PM7_Global_Softness_ev 0.27326137450471377

PM7_Chemical_Potential_ev -7.2475

PM7_Electronigativity_ev 7.2475

PM7_Back_Donation_Energy_ev -0.914875

PM7_Electrophilicity_ev 7.176698490230906

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

SMILES c1c-2c(cc(c1OC)OC)CC3c4c2c(c(cc4CC[NH+]3C)OCCCCCC)OC

Canonical_SMILES CCCCCCOc1cc2CC[N@@H+]([C@@H]3c2c(c1OC)c1cc(OC)c(cc1C3)OC)C

InChI 1/C26H35NO4/c1-6-7-8-9-12-31-23-14-17-10-11-27(2)20-13-18-15-21(28-3)22(29-4)16-19(18)25(24(17)20)26(23)30-5/h14-16,20H,6-13H2,1-5H3/p+1/fC26H36NO4/h27H/q+1

InChI_3D 1S/C26H35NO4/c1-6-7-8-9-12-31-23-14-17-10-11-27(2)20-13-18-15-21(28-3)22(29-4)16-19(18)25(24(17)20)26(23)30-5/h14-16,20H,6-13H2,1-5H3/p+1/t20-/m0/s1

AuxInfo 1/1/N:17,18,20,19,21,22,23,24,25,14,15,26,13,3,2,1,7,6,4,16,10,9,11,8,5,12,27,29,28,30,31/F:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s4;d2s4;d3;d5s7;s1;s2d9;s3;s5d11;s6;s7;s14;s8s13;;;;;;s17;s22;s23;s24;s25;s15s16s18;s9s19;s10s20;s12s21;s11s26;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;/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;8.6365,7.0789,0;5.511,-1.8259,0;-.865,2.5124,0;-.8672,-1.4993,0;1.7222,4.0175,0;7.7745,6.5719,0;6.9126,6.0649,0;6.0507,5.5578,0;5.1887,5.0508,0;4.3268,4.5438,0;4.3788,-.4915,0;-.8648,1.5124,0;-.8664,-.4993,0;1.7328,3.0176,0;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;8.89,6.6479,0;8.383,7.5099,0;9.0674,7.3324,0;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;2.2222,4.0228,0;1.2223,4.0122,0;1.717,4.5175,0;7.521,7.0028,0;8.028,6.1409,0;6.6591,6.4958,0;7.1661,5.6339,0;5.7972,5.9888,0;6.3042,5.1269,0;4.9352,5.4818,0;5.4422,4.6198,0;4.0733,4.9748,0;4.5803,4.1128,0;4.0595,-.8763,0;

Duplicates CHEMBL5194057_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194057_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194057_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194057_p7.sdf

Formula	C₂₆H₃₆NO₄
MW	426.57
InChIKey	ICGZICUTHUVFMY-FKFRSFSXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	9
Unbranched_Chain	7
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.74
logP	5.5757
PSA	41.36
MR	129.939
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.75976
PM7_Total_Energy_ev	-5039.86403
PM7_Electronic_Energy_ev	-46942.53851
PM7_Dipole_Debye	18.43465
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.907
PM7_LUMO_Energy_ev	-3.588
PM7_COSMO_Area_square_ang	466.38
PM7_COSMO_Volue_cubic_ang	538.46
PM7_Electron_Affinity_ev	3.588
PM7_Ionization_Energy_ev	10.907
PM7_Energy_Gap_ev	7.319
PM7_Global_Hardness_ev	3.6595
PM7_Global_Softness_ev	0.27326137450471377
PM7_Chemical_Potential_ev	-7.2475
PM7_Electronigativity_ev	7.2475
PM7_Back_Donation_Energy_ev	-0.914875
PM7_Electrophilicity_ev	7.176698490230906
OPENEYE_Name	(6~{S},6~{a}~{S})-2-hexoxy-1,9,10-trimethoxy-6-methyl-5,6,6~{a},7-tetrahydro-4~{H}-dibenzo[de,g]quinolin-6-ium
SMILES	c1c-2c(cc(c1OC)OC)CC3c4c2c(c(cc4CC[NH+]3C)OCCCCCC)OC
Canonical_SMILES	CCCCCCOc1cc2CC[N@@H+]([C@@H]3c2c(c1OC)c1cc(OC)c(cc1C3)OC)C
InChI	1/C26H35NO4/c1-6-7-8-9-12-31-23-14-17-10-11-27(2)20-13-18-15-21(28-3)22(29-4)16-19(18)25(24(17)20)26(23)30-5/h14-16,20H,6-13H2,1-5H3/p+1/fC26H36NO4/h27H/q+1
InChI_3D	1S/C26H35NO4/c1-6-7-8-9-12-31-23-14-17-10-11-27(2)20-13-18-15-21(28-3)22(29-4)16-19(18)25(24(17)20)26(23)30-5/h14-16,20H,6-13H2,1-5H3/p+1/t20-/m0/s1
AuxInfo	1/1/N:17,18,20,19,21,22,23,24,25,14,15,26,13,3,2,1,7,6,4,16,10,9,11,8,5,12,27,29,28,30,31/F:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s4;d2s4;d3;d5s7;s1;s2d9;s3;s5d11;s6;s7;s14;s8s13;;;;;;s17;s22;s23;s24;s25;s15s16s18;s9s19;s10s20;s12s21;s11s26;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;/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;8.6365,7.0789,0;5.511,-1.8259,0;-.865,2.5124,0;-.8672,-1.4993,0;1.7222,4.0175,0;7.7745,6.5719,0;6.9126,6.0649,0;6.0507,5.5578,0;5.1887,5.0508,0;4.3268,4.5438,0;4.3788,-.4915,0;-.8648,1.5124,0;-.8664,-.4993,0;1.7328,3.0176,0;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;8.89,6.6479,0;8.383,7.5099,0;9.0674,7.3324,0;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;2.2222,4.0228,0;1.2223,4.0122,0;1.717,4.5175,0;7.521,7.0028,0;8.028,6.1409,0;6.6591,6.4958,0;7.1661,5.6339,0;5.7972,5.9888,0;6.3042,5.1269,0;4.9352,5.4818,0;5.4422,4.6198,0;4.0733,4.9748,0;4.5803,4.1128,0;4.0595,-.8763,0;
Duplicates	CHEMBL5194057_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194057_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194057_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194057_p7.sdf