CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181461_s0_p7 (97002)

Formula C₂₂H₂₈NO₅

MW 386.47

InChIKey FRSRMZNTUGSNRW-PVLWABPJNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.54

logP 3.1175

PSA 61.59

MR 112.032

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.3141

PM7_Total_Energy_ev -4735.05994

PM7_Electronic_Energy_ev -41840.01589

PM7_Dipole_Debye 12.72704

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.89

PM7_LUMO_Energy_ev -3.515

PM7_COSMO_Area_square_ang 388.17

PM7_COSMO_Volue_cubic_ang 459.48

PM7_Electron_Affinity_ev 3.515

PM7_Ionization_Energy_ev 10.89

PM7_Energy_Gap_ev 7.375

PM7_Global_Hardness_ev 3.6875

PM7_Global_Softness_ev 0.2711864406779661

PM7_Chemical_Potential_ev -7.2025

PM7_Electronigativity_ev 7.2025

PM7_Back_Donation_Energy_ev -0.921875

PM7_Electrophilicity_ev 7.034034745762712

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-3-yl]methanol

SMILES c1c-2c(cc(c1OC)OC)CC3c4c2c(c(c(c4CC[NH+]3C)CO)OC)OC

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

InChI 1/C22H27NO5/c1-23-7-6-13-15(11-24)21(27-4)22(28-5)20-14-10-18(26-3)17(25-2)9-12(14)8-16(23)19(13)20/h9-10,16,24H,6-8,11H2,1-5H3/p+1/fC22H28NO5/h23H/q+1

InChI_3D 1S/C22H27NO5/c1-23-7-6-13-15(11-24)21(27-4)22(28-5)20-14-10-18(26-3)17(25-2)9-12(14)8-16(23)19(13)20/h9-10,16,24H,6-8,11H2,1-5H3/p+1/t16-/m0/s1

AuxInfo 1/1/N:17,19,18,21,20,14,15,13,2,1,22,5,7,3,8,16,10,9,6,4,12,11,23,24,26,25,28,27/F:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s3;d2s3;d4;s6;d7;s1;s2d9;s4;s8d11;s5;s7;s14;s6s13;;;;;;s8;s15s16s17;s22;s9s18;s10s19;s11s20;s12s21;s1;s2;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;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;4.3484,2.5419,0;.0014,1.0126,0;;2.604,2.5267,0;3.473,3.0368,0;2.6248,-.4979,0;5.2458,1.0402,0;5.2552,.0208,0;3.4985,.0102,0;3.2613,-1.8383,0;-.865,2.5124,0;-.8672,-1.4993,0;1.7222,4.0175,0;4.3268,4.5438,0;5.8572,3.4285,0;4.3788,-.4915,0;6.7194,3.9351,0;-.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;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;3.6461,-2.1575,0;2.8766,-1.519,0;2.9421,-2.2231,0;-.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;4.0733,4.9748,0;4.5803,4.1128,0;4.7578,4.7973,0;5.6039,3.8596,0;6.1105,2.9974,0;6.7155,4.4351,0;4.7023,-.8728,0;

Duplicates ChEBI181461_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181461_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181461_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181461_s0_p7.sdf

Formula	C₂₂H₂₈NO₅
MW	386.47
InChIKey	FRSRMZNTUGSNRW-PVLWABPJNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.54
logP	3.1175
PSA	61.59
MR	112.032
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.3141
PM7_Total_Energy_ev	-4735.05994
PM7_Electronic_Energy_ev	-41840.01589
PM7_Dipole_Debye	12.72704
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.89
PM7_LUMO_Energy_ev	-3.515
PM7_COSMO_Area_square_ang	388.17
PM7_COSMO_Volue_cubic_ang	459.48
PM7_Electron_Affinity_ev	3.515
PM7_Ionization_Energy_ev	10.89
PM7_Energy_Gap_ev	7.375
PM7_Global_Hardness_ev	3.6875
PM7_Global_Softness_ev	0.2711864406779661
PM7_Chemical_Potential_ev	-7.2025
PM7_Electronigativity_ev	7.2025
PM7_Back_Donation_Energy_ev	-0.921875
PM7_Electrophilicity_ev	7.034034745762712
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-3-yl]methanol
SMILES	c1c-2c(cc(c1OC)OC)CC3c4c2c(c(c(c4CC[NH+]3C)CO)OC)OC
Canonical_SMILES	COc1cc2c(cc1OC)C[C@H]1c3c2c(OC)c(OC)c(c3CC[N@@H+]1C)CO
InChI	1/C22H27NO5/c1-23-7-6-13-15(11-24)21(27-4)22(28-5)20-14-10-18(26-3)17(25-2)9-12(14)8-16(23)19(13)20/h9-10,16,24H,6-8,11H2,1-5H3/p+1/fC22H28NO5/h23H/q+1
InChI_3D	1S/C22H27NO5/c1-23-7-6-13-15(11-24)21(27-4)22(28-5)20-14-10-18(26-3)17(25-2)9-12(14)8-16(23)19(13)20/h9-10,16,24H,6-8,11H2,1-5H3/p+1/t16-/m0/s1
AuxInfo	1/1/N:17,19,18,21,20,14,15,13,2,1,22,5,7,3,8,16,10,9,6,4,12,11,23,24,26,25,28,27/F:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s3;d2s3;d4;s6;d7;s1;s2d9;s4;s8d11;s5;s7;s14;s6s13;;;;;;s8;s15s16s17;s22;s9s18;s10s19;s11s20;s12s21;s1;s2;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;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;4.3484,2.5419,0;.0014,1.0126,0;;2.604,2.5267,0;3.473,3.0368,0;2.6248,-.4979,0;5.2458,1.0402,0;5.2552,.0208,0;3.4985,.0102,0;3.2613,-1.8383,0;-.865,2.5124,0;-.8672,-1.4993,0;1.7222,4.0175,0;4.3268,4.5438,0;5.8572,3.4285,0;4.3788,-.4915,0;6.7194,3.9351,0;-.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;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;3.6461,-2.1575,0;2.8766,-1.519,0;2.9421,-2.2231,0;-.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;4.0733,4.9748,0;4.5803,4.1128,0;4.7578,4.7973,0;5.6039,3.8596,0;6.1105,2.9974,0;6.7155,4.4351,0;4.7023,-.8728,0;
Duplicates	ChEBI181461_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181461_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181461_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181461_s0_p7.sdf