CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18373_p0 (6993)

Formula C₁₉H₂₃NO₄

MW 329.4

InChIKey LLSADFZHWMEBHH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.38

logP 1.6679

PSA 62.16

MR 94.6098

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.21543

PM7_Total_Energy_ev -4009.89811

PM7_Electronic_Energy_ev -33114.78683

PM7_Dipole_Debye 5.33221

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.592

PM7_LUMO_Energy_ev 0.063

PM7_COSMO_Area_square_ang 325.09

PM7_COSMO_Volue_cubic_ang 388.25

PM7_Electron_Affinity_ev -0.063

PM7_Ionization_Energy_ev 8.592

PM7_Energy_Gap_ev 8.655

PM7_Global_Hardness_ev 4.3275

PM7_Global_Softness_ev 0.23108030040439054

PM7_Chemical_Potential_ev -4.2645

PM7_Electronigativity_ev 4.2645

PM7_Back_Donation_Energy_ev -1.081875

PM7_Electrophilicity_ev 2.1012085788561525

OPENEYE_Name (1~{S},9~{R},12~{S},17~{S})-4,13-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5,10,13-pentaene-3,12-diol

SMILES c1cc(c(c2c1CC3C4=CC(C(=CC24CCN3C)OC)O)O)OC

Canonical_SMILES COC1=C[C@@]23CCN([C@@H](C2=C[C@@H]1O)Cc1c3c(O)c(cc1)OC)C

InChI 1/C19H23NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13-14,21-22H,6-8H2,1-3H3

InChI_3D 1S/C19H23NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13-14,21-22H,6-8H2,1-3H3/t13-,14+,19+/m1/s1

AuxInfo 1/0/N:17,18,19,1,2,12,13,11,7,8,3,9,15,14,5,10,4,6,16,20,22,21,23,24/rA:47cCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;;;d7;d8;s3;;s12;s7s10;s9s11;s4s8s9s12;;;;s13s15s17;s6;s14;s5s18;s10s19;s1;s2;s7;s8;s11;s11;s12;s12;s13;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s21;s22;/rC:.5188,.8993,0;;1.5521,.9024,0;2.0744,.0043,0;.5222,-.8983,0;1.5633,-.8971,0;4.5186,1.4084,0;3.4818,-.38,0;3.4878,1.4053,0;4.5147,-.3846,0;2.0743,1.7953,0;2.0743,1.033,0;1.5521,1.931,0;5.033,.5095,0;2.9436,2.2895,0;2.9694,.5112,0;1.6495,4.5216,0;.5258,-2.6303,0;6.012,-1.2553,0;2.0743,2.8239,0;2.0672,-1.7609,0;5.8011,1.1499,0;.024,-1.7654,0;5.012,-1.2522,0;.2681,1.3319,0;-.5,-.0008,0;4.7688,1.8413,0;3.2304,-.8122,0;1.5824,1.8851,0;1.9906,2.2882,0;1.9866,.5407,0;1.582,.9458,0;1.1691,1.6095,0;1.1699,2.2534,0;5.4152,.1872,0;3.2971,2.6431,0;1.1644,4.4002,0;2.1345,4.6429,0;1.5281,5.0066,0;.9583,-2.3795,0;.0933,-2.8812,0;.7767,-3.0628,0;6.0136,-.7553,0;6.0105,-1.7553,0;6.512,-1.2568,0;2.5672,-1.7586,0;6.2704,.9774,0;

Duplicates ChEBI18373_p0;ChEBI26600_s0_p0;ChEBI38103_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18373_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18373_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18373_p0.sdf

Formula	C₁₉H₂₃NO₄
MW	329.4
InChIKey	LLSADFZHWMEBHH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.38
logP	1.6679
PSA	62.16
MR	94.6098
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.21543
PM7_Total_Energy_ev	-4009.89811
PM7_Electronic_Energy_ev	-33114.78683
PM7_Dipole_Debye	5.33221
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.592
PM7_LUMO_Energy_ev	0.063
PM7_COSMO_Area_square_ang	325.09
PM7_COSMO_Volue_cubic_ang	388.25
PM7_Electron_Affinity_ev	-0.063
PM7_Ionization_Energy_ev	8.592
PM7_Energy_Gap_ev	8.655
PM7_Global_Hardness_ev	4.3275
PM7_Global_Softness_ev	0.23108030040439054
PM7_Chemical_Potential_ev	-4.2645
PM7_Electronigativity_ev	4.2645
PM7_Back_Donation_Energy_ev	-1.081875
PM7_Electrophilicity_ev	2.1012085788561525
OPENEYE_Name	(1~{S},9~{R},12~{S},17~{S})-4,13-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5,10,13-pentaene-3,12-diol
SMILES	c1cc(c(c2c1CC3C4=CC(C(=CC24CCN3C)OC)O)O)OC
Canonical_SMILES	COC1=C[C@@]23CCN([C@@H](C2=C[C@@H]1O)Cc1c3c(O)c(cc1)OC)C
InChI	1/C19H23NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13-14,21-22H,6-8H2,1-3H3
InChI_3D	1S/C19H23NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13-14,21-22H,6-8H2,1-3H3/t13-,14+,19+/m1/s1
AuxInfo	1/0/N:17,18,19,1,2,12,13,11,7,8,3,9,15,14,5,10,4,6,16,20,22,21,23,24/rA:47cCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;;;d7;d8;s3;;s12;s7s10;s9s11;s4s8s9s12;;;;s13s15s17;s6;s14;s5s18;s10s19;s1;s2;s7;s8;s11;s11;s12;s12;s13;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s21;s22;/rC:.5188,.8993,0;;1.5521,.9024,0;2.0744,.0043,0;.5222,-.8983,0;1.5633,-.8971,0;4.5186,1.4084,0;3.4818,-.38,0;3.4878,1.4053,0;4.5147,-.3846,0;2.0743,1.7953,0;2.0743,1.033,0;1.5521,1.931,0;5.033,.5095,0;2.9436,2.2895,0;2.9694,.5112,0;1.6495,4.5216,0;.5258,-2.6303,0;6.012,-1.2553,0;2.0743,2.8239,0;2.0672,-1.7609,0;5.8011,1.1499,0;.024,-1.7654,0;5.012,-1.2522,0;.2681,1.3319,0;-.5,-.0008,0;4.7688,1.8413,0;3.2304,-.8122,0;1.5824,1.8851,0;1.9906,2.2882,0;1.9866,.5407,0;1.582,.9458,0;1.1691,1.6095,0;1.1699,2.2534,0;5.4152,.1872,0;3.2971,2.6431,0;1.1644,4.4002,0;2.1345,4.6429,0;1.5281,5.0066,0;.9583,-2.3795,0;.0933,-2.8812,0;.7767,-3.0628,0;6.0136,-.7553,0;6.0105,-1.7553,0;6.512,-1.2568,0;2.5672,-1.7586,0;6.2704,.9774,0;
Duplicates	ChEBI18373_p0;ChEBI26600_s0_p0;ChEBI38103_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18373_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18373_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18373_p0.sdf