CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182182_p0 (97409)

Formula C₂₂H₂₅NO₅

MW 383.44

InChIKey CLSKRRFGIZCINS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.04

logP 3.2235

PSA 57.23

MR 110.329

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.26315

PM7_Total_Energy_ev -4700.12123

PM7_Electronic_Energy_ev -40575.49766

PM7_Dipole_Debye 5.42654

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.585

PM7_LUMO_Energy_ev -0.746

PM7_COSMO_Area_square_ang 380.85

PM7_COSMO_Volue_cubic_ang 454.93

PM7_Electron_Affinity_ev 0.746

PM7_Ionization_Energy_ev 8.585

PM7_Energy_Gap_ev 7.839

PM7_Global_Hardness_ev 3.9195

PM7_Global_Softness_ev 0.25513458349279244

PM7_Chemical_Potential_ev -4.6655

PM7_Electronigativity_ev 4.6655

PM7_Back_Donation_Energy_ev -0.979875

PM7_Electrophilicity_ev 2.7767432389335376

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-3-carbaldehyde

SMILES c1c-2c(cc(c1OC)OC)CC3c4c2c(c(c(c4CCN3C)C=O)OC)OC

Canonical_SMILES COc1cc2c(cc1OC)C[C@H]1c3c2c(OC)c(c(c3CCN1C)C=O)OC

InChI 1/C22H25NO5/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/h9-11,16H,6-8H2,1-5H3

InChI_3D 1S/C22H25NO5/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/h9-11,16H,6-8H2,1-5H3/t16-/m0/s1

AuxInfo 1/0/N:18,20,19,22,21,15,16,14,2,1,13,6,8,3,5,17,10,9,7,4,12,11,23,24,26,25,28,27/rA:53cCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s3;;d2s3;d4;d5s7;s1;s2d9;s4;s5d11;s5;s6;s8;s15;s7s14;;;;;;s16s17s18;d13;s9s19;s10s20;s11s21;s12s22;s1;s2;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:.8727,1.5179,0;.8749,-.5054,0;1.7483,1.0172,0;2.6179,1.524,0;4.3484,2.5419,0;1.7493,.005,0;3.4933,1.0293,0;4.3547,1.5371,0;.0014,1.0126,0;;2.604,2.5267,0;3.473,3.0368,0;5.8572,3.4285,0;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;1.7222,4.0175,0;4.3268,4.5438,0;4.3788,-.4915,0;6.727,2.9351,0;-.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;5.8534,3.9285,0;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;2.2222,4.0228,0;1.2223,4.0122,0;1.717,4.5175,0;4.0733,4.9748,0;4.5803,4.1128,0;4.7578,4.7973,0;

Duplicates ChEBI182182_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182182_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182182_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182182_p0.sdf

Formula	C₂₂H₂₅NO₅
MW	383.44
InChIKey	CLSKRRFGIZCINS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.04
logP	3.2235
PSA	57.23
MR	110.329
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.26315
PM7_Total_Energy_ev	-4700.12123
PM7_Electronic_Energy_ev	-40575.49766
PM7_Dipole_Debye	5.42654
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.585
PM7_LUMO_Energy_ev	-0.746
PM7_COSMO_Area_square_ang	380.85
PM7_COSMO_Volue_cubic_ang	454.93
PM7_Electron_Affinity_ev	0.746
PM7_Ionization_Energy_ev	8.585
PM7_Energy_Gap_ev	7.839
PM7_Global_Hardness_ev	3.9195
PM7_Global_Softness_ev	0.25513458349279244
PM7_Chemical_Potential_ev	-4.6655
PM7_Electronigativity_ev	4.6655
PM7_Back_Donation_Energy_ev	-0.979875
PM7_Electrophilicity_ev	2.7767432389335376
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-3-carbaldehyde
SMILES	c1c-2c(cc(c1OC)OC)CC3c4c2c(c(c(c4CCN3C)C=O)OC)OC
Canonical_SMILES	COc1cc2c(cc1OC)C[C@H]1c3c2c(OC)c(c(c3CCN1C)C=O)OC
InChI	1/C22H25NO5/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/h9-11,16H,6-8H2,1-5H3
InChI_3D	1S/C22H25NO5/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/h9-11,16H,6-8H2,1-5H3/t16-/m0/s1
AuxInfo	1/0/N:18,20,19,22,21,15,16,14,2,1,13,6,8,3,5,17,10,9,7,4,12,11,23,24,26,25,28,27/rA:53cCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s3;;d2s3;d4;d5s7;s1;s2d9;s4;s5d11;s5;s6;s8;s15;s7s14;;;;;;s16s17s18;d13;s9s19;s10s20;s11s21;s12s22;s1;s2;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:.8727,1.5179,0;.8749,-.5054,0;1.7483,1.0172,0;2.6179,1.524,0;4.3484,2.5419,0;1.7493,.005,0;3.4933,1.0293,0;4.3547,1.5371,0;.0014,1.0126,0;;2.604,2.5267,0;3.473,3.0368,0;5.8572,3.4285,0;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;1.7222,4.0175,0;4.3268,4.5438,0;4.3788,-.4915,0;6.727,2.9351,0;-.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;5.8534,3.9285,0;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;2.2222,4.0228,0;1.2223,4.0122,0;1.717,4.5175,0;4.0733,4.9748,0;4.5803,4.1128,0;4.7578,4.7973,0;
Duplicates	ChEBI182182_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182182_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182182_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182182_p0.sdf