CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5373_p0 (2275)

Formula C₂₁H₂₅NO₄

MW 355.43

InChIKey RUZIUYOSRDWYQF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.37

logP 3.411

PSA 40.16

MR 104.941

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.71306

PM7_Total_Energy_ev -4282.45473

PM7_Electronic_Energy_ev -36246.4605

PM7_Dipole_Debye 2.48249

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.376

PM7_LUMO_Energy_ev -0.295

PM7_COSMO_Area_square_ang 365.13

PM7_COSMO_Volue_cubic_ang 429.02

PM7_Electron_Affinity_ev 0.295

PM7_Ionization_Energy_ev 8.376

PM7_Energy_Gap_ev 8.081

PM7_Global_Hardness_ev 4.0405

PM7_Global_Softness_ev 0.24749412201460216

PM7_Chemical_Potential_ev -4.3355

PM7_Electronigativity_ev 4.3355

PM7_Back_Donation_Energy_ev -1.010125

PM7_Electrophilicity_ev 2.3260190879841605

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]quinoline

SMILES c1c-2c(cc(c1OC)OC)CC3c4c2c(c(cc4CCN3C)OC)OC

Canonical_SMILES COc1cc2c(cc1OC)C[C@H]1c3c2c(OC)c(OC)cc3CCN1C

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

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/t15-/m0/s1

AuxInfo 1/0/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/rA:51cCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;4.3843,-1.4915,0;-.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;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;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;

Duplicates ChEBI5373_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5373_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5373_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5373_p0.sdf

Formula	C₂₁H₂₅NO₄
MW	355.43
InChIKey	RUZIUYOSRDWYQF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.37
logP	3.411
PSA	40.16
MR	104.941
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.71306
PM7_Total_Energy_ev	-4282.45473
PM7_Electronic_Energy_ev	-36246.4605
PM7_Dipole_Debye	2.48249
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.376
PM7_LUMO_Energy_ev	-0.295
PM7_COSMO_Area_square_ang	365.13
PM7_COSMO_Volue_cubic_ang	429.02
PM7_Electron_Affinity_ev	0.295
PM7_Ionization_Energy_ev	8.376
PM7_Energy_Gap_ev	8.081
PM7_Global_Hardness_ev	4.0405
PM7_Global_Softness_ev	0.24749412201460216
PM7_Chemical_Potential_ev	-4.3355
PM7_Electronigativity_ev	4.3355
PM7_Back_Donation_Energy_ev	-1.010125
PM7_Electrophilicity_ev	2.3260190879841605
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]quinoline
SMILES	c1c-2c(cc(c1OC)OC)CC3c4c2c(c(cc4CCN3C)OC)OC
Canonical_SMILES	COc1cc2c(cc1OC)C[C@H]1c3c2c(OC)c(OC)cc3CCN1C
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
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/t15-/m0/s1
AuxInfo	1/0/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/rA:51cCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;4.3843,-1.4915,0;-.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;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;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;
Duplicates	ChEBI5373_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5373_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5373_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5373_p0.sdf