CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5373_p7 (2276)

Formula C₂₁H₂₆NO₄

MW 356.44

InChIKey RUZIUYOSRDWYQF-DUNVWJFLNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 4

Unbranched_Chain 2

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 0

XLogP3 0

XLogP 3.37

logP 3.6252

PSA 41.36

MR 105.904

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.97099

PM7_Total_Energy_ev -4289.94118

PM7_Electronic_Energy_ev -36615.25871

PM7_Dipole_Debye 14.36116

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.932

PM7_LUMO_Energy_ev -3.626

PM7_COSMO_Area_square_ang 366.26

PM7_COSMO_Volue_cubic_ang 428.95

PM7_Electron_Affinity_ev 3.626

PM7_Ionization_Energy_ev 10.932

PM7_Energy_Gap_ev 7.306

PM7_Global_Hardness_ev 3.653

PM7_Global_Softness_ev 0.2737476047084588

PM7_Chemical_Potential_ev -7.279

PM7_Electronigativity_ev 7.279

PM7_Back_Donation_Energy_ev -0.91325

PM7_Electrophilicity_ev 7.252099781001916

OPENEYE_Name (6~{S},6~{a}~{S})-1,2,9,10-tetramethoxy-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)OC)OC

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

InChI 1/C21H25NO4/c1-22-7-6-12-9-18(25-4)21(26-5)20-14-11-17(24-3)16(23-2)10-13(14)8-15(22)19(12)20/h9-11,15H,6-8H2,1-5H3/p+1/fC21H26NO4/h22H/q+1

InChI_3D 1S/C21H25NO4/c1-22-7-6-12-9-18(25-4)21(26-5)20-14-11-17(24-3)16(23-2)10-13(14)8-15(22)19(12)20/h9-11,15H,6-8H2,1-5H3/p+1/t15-/m0/s1

AuxInfo 1/1/N:17,19,18,20,21,14,15,13,3,2,1,7,6,4,16,10,9,11,8,5,12,22,24,23,25,26/F:m/rA:52cCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s4;d2s4;d3;d5s7;s1;s2d9;s3;s5d11;s6;s7;s14;s8s13;;;;;;s15s16s17;s9s18;s10s19;s11s20;s12s21;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;/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;-.865,2.5124,0;-.8672,-1.4993,0;4.3268,4.5438,0;1.7222,4.0175,0;4.3788,-.4915,0;-.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;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;-.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;4.0595,-.8763,0;

Duplicates ChEBI5373_p7;ChEBI134212_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5373_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5373_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5373_p7.sdf

Formula	C₂₁H₂₆NO₄
MW	356.44
InChIKey	RUZIUYOSRDWYQF-DUNVWJFLNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	4
Unbranched_Chain	2
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	0
XLogP3	0
XLogP	3.37
logP	3.6252
PSA	41.36
MR	105.904
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.97099
PM7_Total_Energy_ev	-4289.94118
PM7_Electronic_Energy_ev	-36615.25871
PM7_Dipole_Debye	14.36116
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.932
PM7_LUMO_Energy_ev	-3.626
PM7_COSMO_Area_square_ang	366.26
PM7_COSMO_Volue_cubic_ang	428.95
PM7_Electron_Affinity_ev	3.626
PM7_Ionization_Energy_ev	10.932
PM7_Energy_Gap_ev	7.306
PM7_Global_Hardness_ev	3.653
PM7_Global_Softness_ev	0.2737476047084588
PM7_Chemical_Potential_ev	-7.279
PM7_Electronigativity_ev	7.279
PM7_Back_Donation_Energy_ev	-0.91325
PM7_Electrophilicity_ev	7.252099781001916
OPENEYE_Name	(6~{S},6~{a}~{S})-1,2,9,10-tetramethoxy-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)OC)OC
Canonical_SMILES	COc1cc2c(cc1OC)C[C@H]1c3c2c(OC)c(OC)cc3CC[N@@H+]1C
InChI	1/C21H25NO4/c1-22-7-6-12-9-18(25-4)21(26-5)20-14-11-17(24-3)16(23-2)10-13(14)8-15(22)19(12)20/h9-11,15H,6-8H2,1-5H3/p+1/fC21H26NO4/h22H/q+1
InChI_3D	1S/C21H25NO4/c1-22-7-6-12-9-18(25-4)21(26-5)20-14-11-17(24-3)16(23-2)10-13(14)8-15(22)19(12)20/h9-11,15H,6-8H2,1-5H3/p+1/t15-/m0/s1
AuxInfo	1/1/N:17,19,18,20,21,14,15,13,3,2,1,7,6,4,16,10,9,11,8,5,12,22,24,23,25,26/F:m/rA:52cCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s4;d2s4;d3;d5s7;s1;s2d9;s3;s5d11;s6;s7;s14;s8s13;;;;;;s15s16s17;s9s18;s10s19;s11s20;s12s21;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;/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;-.865,2.5124,0;-.8672,-1.4993,0;4.3268,4.5438,0;1.7222,4.0175,0;4.3788,-.4915,0;-.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;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;-.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;4.0595,-.8763,0;
Duplicates	ChEBI5373_p7;ChEBI134212_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5373_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5373_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5373_p7.sdf