CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182457_p7 (97560)

Formula C₂₀H₂₄NO₄

MW 342.41

InChIKey KJAVJETZYFENNG-QNTNWSCMNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.63

logP 3.3222

PSA 52.36

MR 101.435

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.26828

PM7_Total_Energy_ev -4140.24181

PM7_Electronic_Energy_ev -35201.47953

PM7_Dipole_Debye 12.94441

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.226

PM7_LUMO_Energy_ev -3.628

PM7_COSMO_Area_square_ang 336.64

PM7_COSMO_Volue_cubic_ang 411.37

PM7_Electron_Affinity_ev 3.628

PM7_Ionization_Energy_ev 11.226

PM7_Energy_Gap_ev 7.598

PM7_Global_Hardness_ev 3.799

PM7_Global_Softness_ev 0.26322716504343247

PM7_Chemical_Potential_ev -7.427

PM7_Electronigativity_ev 7.427

PM7_Back_Donation_Energy_ev -0.94975

PM7_Electrophilicity_ev 7.259848512766517

OPENEYE_Name (6~{S},6~{a}~{S})-1,2,11-trimethoxy-6-methyl-5,6,6~{a},7-tetrahydro-4~{H}-dibenzo[de,g]quinolin-6-ium-10-ol

SMILES c1cc(c(c-2c1CC3c4c2c(c(cc4CC[NH+]3C)OC)OC)OC)O

Canonical_SMILES COc1c(OC)cc2c3c1c1c(ccc(c1OC)O)C[C@@H]3[N@H+](CC2)C

InChI 1/C20H23NO4/c1-21-8-7-12-10-15(23-2)20(25-4)18-16(12)13(21)9-11-5-6-14(22)19(24-3)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3/p+1/fC20H24NO4/h21H/q+1

InChI_3D 1S/C20H23NO4/c1-21-8-7-12-10-15(23-2)20(25-4)18-16(12)13(21)9-11-5-6-14(22)19(24-3)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3/p+1/t13-/m0/s1

AuxInfo 1/1/N:17,18,19,20,1,2,14,15,13,3,6,7,16,9,10,8,4,5,11,12,21,22,23,24,25/F:m/rA:49cCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;s1d4;d3;d5s7;s2;s3;s4d9;s5d10;s6;s7;s14;s8s13;;;;;s15s16s17;s9;s10s18;s11s19;s12s20;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s22;s21;/rC:.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;.8727,1.5179,0;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;4.3268,4.5438,0;.0021,3.0153,0;1.7222,4.0175,0;4.3788,-.4915,0;-.8648,1.5124,0;3.4649,4.0368,0;.8697,2.5179,0;1.7328,3.0176,0;.876,-1.0054,0;-.4332,-.2496,0;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;5.8922,-1.5024,0;5.1297,-2.1494,0;5.8344,-2.2072,0;4.0733,4.9748,0;4.5803,4.1128,0;4.7578,4.7973,0;-.2466,2.5815,0;.2508,3.449,0;-.4317,3.2639,0;2.2222,4.0228,0;1.2223,4.0122,0;1.717,4.5175,0;-1.2977,1.2622,0;4.0595,-.8763,0;

Duplicates ChEBI182457_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182457_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182457_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182457_p7.sdf

Formula	C₂₀H₂₄NO₄
MW	342.41
InChIKey	KJAVJETZYFENNG-QNTNWSCMNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.63
logP	3.3222
PSA	52.36
MR	101.435
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.26828
PM7_Total_Energy_ev	-4140.24181
PM7_Electronic_Energy_ev	-35201.47953
PM7_Dipole_Debye	12.94441
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.226
PM7_LUMO_Energy_ev	-3.628
PM7_COSMO_Area_square_ang	336.64
PM7_COSMO_Volue_cubic_ang	411.37
PM7_Electron_Affinity_ev	3.628
PM7_Ionization_Energy_ev	11.226
PM7_Energy_Gap_ev	7.598
PM7_Global_Hardness_ev	3.799
PM7_Global_Softness_ev	0.26322716504343247
PM7_Chemical_Potential_ev	-7.427
PM7_Electronigativity_ev	7.427
PM7_Back_Donation_Energy_ev	-0.94975
PM7_Electrophilicity_ev	7.259848512766517
OPENEYE_Name	(6~{S},6~{a}~{S})-1,2,11-trimethoxy-6-methyl-5,6,6~{a},7-tetrahydro-4~{H}-dibenzo[de,g]quinolin-6-ium-10-ol
SMILES	c1cc(c(c-2c1CC3c4c2c(c(cc4CC[NH+]3C)OC)OC)OC)O
Canonical_SMILES	COc1c(OC)cc2c3c1c1c(ccc(c1OC)O)C[C@@H]3[N@H+](CC2)C
InChI	1/C20H23NO4/c1-21-8-7-12-10-15(23-2)20(25-4)18-16(12)13(21)9-11-5-6-14(22)19(24-3)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3/p+1/fC20H24NO4/h21H/q+1
InChI_3D	1S/C20H23NO4/c1-21-8-7-12-10-15(23-2)20(25-4)18-16(12)13(21)9-11-5-6-14(22)19(24-3)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3/p+1/t13-/m0/s1
AuxInfo	1/1/N:17,18,19,20,1,2,14,15,13,3,6,7,16,9,10,8,4,5,11,12,21,22,23,24,25/F:m/rA:49cCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;s1d4;d3;d5s7;s2;s3;s4d9;s5d10;s6;s7;s14;s8s13;;;;;s15s16s17;s9;s10s18;s11s19;s12s20;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s22;s21;/rC:.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;.8727,1.5179,0;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;4.3268,4.5438,0;.0021,3.0153,0;1.7222,4.0175,0;4.3788,-.4915,0;-.8648,1.5124,0;3.4649,4.0368,0;.8697,2.5179,0;1.7328,3.0176,0;.876,-1.0054,0;-.4332,-.2496,0;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;5.8922,-1.5024,0;5.1297,-2.1494,0;5.8344,-2.2072,0;4.0733,4.9748,0;4.5803,4.1128,0;4.7578,4.7973,0;-.2466,2.5815,0;.2508,3.449,0;-.4317,3.2639,0;2.2222,4.0228,0;1.2223,4.0122,0;1.717,4.5175,0;-1.2977,1.2622,0;4.0595,-.8763,0;
Duplicates	ChEBI182457_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182457_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182457_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182457_p7.sdf