CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17129_p0 (6157)

Formula C₁₉H₂₁NO₄

MW 327.38

InChIKey KNWVMRVOBAFFMH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.72

logP 2.7084

PSA 62.16

MR 95.054

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.33778

PM7_Total_Energy_ev -3983.4862

PM7_Electronic_Energy_ev -30253.2992

PM7_Dipole_Debye 2.15884

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.389

PM7_LUMO_Energy_ev 0.065

PM7_COSMO_Area_square_ang 338.97

PM7_COSMO_Volue_cubic_ang 379.98

PM7_Electron_Affinity_ev -0.065

PM7_Ionization_Energy_ev 8.389

PM7_Energy_Gap_ev 8.454

PM7_Global_Hardness_ev 4.227

PM7_Global_Softness_ev 0.2365744026496333

PM7_Chemical_Potential_ev -4.162

PM7_Electronigativity_ev 4.162

PM7_Back_Donation_Energy_ev -1.05675

PM7_Electrophilicity_ev 2.048999763425597

OPENEYE_Name (7~{R},13~{a}~{S})-3,10-dimethoxy-6,8,13,13~{a}-tetrahydro-5~{H}-isoquinolino[3,2-a]isoquinoline-2,9-diol

SMILES c1cc(c(c2c1CC3c4cc(c(cc4CCN3C2)OC)O)O)OC

Canonical_SMILES COc1cc2CCN3[C@H](c2cc1O)Cc1c(C3)c(O)c(cc1)OC

InChI 1/C19H21NO4/c1-23-17-4-3-11-7-15-13-9-16(21)18(24-2)8-12(13)5-6-20(15)10-14(11)19(17)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3

InChI_3D 1S/C19H21NO4/c1-23-17-4-3-11-7-15-13-9-16(21)18(24-2)8-12(13)5-6-20(15)10-14(11)19(17)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3/t15-/m0/s1

AuxInfo 1/0/N:18,19,1,2,14,16,13,3,4,15,5,6,7,8,17,10,9,11,12,20,21,22,23,24/rA:45cCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d4s6;d5;s2;s4;s3d10;s8d9;s5;s6;s8;s14;s7s13;;;s15s16s17;s10;s12;s9s18;s11s19;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s21;s22;/rC:-5.2449,-.9818,0;-6.1156,-1.4914,0;-.0106,-1.0132,0;-1.7588,.0143,0;-4.3742,-1.4914,0;-.8877,-1.5106,0;-1.7617,-.9968,0;-4.3785,-2.5002,0;-6.1156,-2.5002,0;-.874,.5136,0;;-5.2449,-2.9996,0;-3.5031,-.9878,0;-.8964,-2.5132,0;-3.5117,-3.0056,0;-1.771,-3.0096,0;-2.6308,-1.4988,0;-6.9795,-4.0014,0;.8796,1.4921,0;-2.6355,-2.5051,0;-.8652,1.5136,0;-5.2438,-3.9996,0;-6.9809,-3.0014,0;.8705,.4921,0;-5.2449,-.4818,0;-6.5494,-1.2427,0;.4201,-1.2671,0;-2.1902,.267,0;-3.8238,-.6042,0;-3.1802,-.6061,0;-.4033,-2.4304,0;-.7291,-2.9844,0;-3.192,-3.3901,0;-3.8348,-3.3872,0;-1.4521,-3.3947,0;-2.0945,-3.3908,0;-2.1983,-1.7498,0;-6.4795,-4.0007,0;-7.4795,-4.0021,0;-6.9788,-4.5014,0;.3796,1.4966,0;1.3796,1.4875,0;.8841,1.9921,0;-1.296,1.7673,0;-4.8106,-4.2491,0;

Duplicates ChEBI17129_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17129_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17129_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17129_p0.sdf

Formula	C₁₉H₂₁NO₄
MW	327.38
InChIKey	KNWVMRVOBAFFMH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.72
logP	2.7084
PSA	62.16
MR	95.054
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.33778
PM7_Total_Energy_ev	-3983.4862
PM7_Electronic_Energy_ev	-30253.2992
PM7_Dipole_Debye	2.15884
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.389
PM7_LUMO_Energy_ev	0.065
PM7_COSMO_Area_square_ang	338.97
PM7_COSMO_Volue_cubic_ang	379.98
PM7_Electron_Affinity_ev	-0.065
PM7_Ionization_Energy_ev	8.389
PM7_Energy_Gap_ev	8.454
PM7_Global_Hardness_ev	4.227
PM7_Global_Softness_ev	0.2365744026496333
PM7_Chemical_Potential_ev	-4.162
PM7_Electronigativity_ev	4.162
PM7_Back_Donation_Energy_ev	-1.05675
PM7_Electrophilicity_ev	2.048999763425597
OPENEYE_Name	(7~{R},13~{a}~{S})-3,10-dimethoxy-6,8,13,13~{a}-tetrahydro-5~{H}-isoquinolino[3,2-a]isoquinoline-2,9-diol
SMILES	c1cc(c(c2c1CC3c4cc(c(cc4CCN3C2)OC)O)O)OC
Canonical_SMILES	COc1cc2CCN3[C@H](c2cc1O)Cc1c(C3)c(O)c(cc1)OC
InChI	1/C19H21NO4/c1-23-17-4-3-11-7-15-13-9-16(21)18(24-2)8-12(13)5-6-20(15)10-14(11)19(17)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3
InChI_3D	1S/C19H21NO4/c1-23-17-4-3-11-7-15-13-9-16(21)18(24-2)8-12(13)5-6-20(15)10-14(11)19(17)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3/t15-/m0/s1
AuxInfo	1/0/N:18,19,1,2,14,16,13,3,4,15,5,6,7,8,17,10,9,11,12,20,21,22,23,24/rA:45cCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d4s6;d5;s2;s4;s3d10;s8d9;s5;s6;s8;s14;s7s13;;;s15s16s17;s10;s12;s9s18;s11s19;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s21;s22;/rC:-5.2449,-.9818,0;-6.1156,-1.4914,0;-.0106,-1.0132,0;-1.7588,.0143,0;-4.3742,-1.4914,0;-.8877,-1.5106,0;-1.7617,-.9968,0;-4.3785,-2.5002,0;-6.1156,-2.5002,0;-.874,.5136,0;;-5.2449,-2.9996,0;-3.5031,-.9878,0;-.8964,-2.5132,0;-3.5117,-3.0056,0;-1.771,-3.0096,0;-2.6308,-1.4988,0;-6.9795,-4.0014,0;.8796,1.4921,0;-2.6355,-2.5051,0;-.8652,1.5136,0;-5.2438,-3.9996,0;-6.9809,-3.0014,0;.8705,.4921,0;-5.2449,-.4818,0;-6.5494,-1.2427,0;.4201,-1.2671,0;-2.1902,.267,0;-3.8238,-.6042,0;-3.1802,-.6061,0;-.4033,-2.4304,0;-.7291,-2.9844,0;-3.192,-3.3901,0;-3.8348,-3.3872,0;-1.4521,-3.3947,0;-2.0945,-3.3908,0;-2.1983,-1.7498,0;-6.4795,-4.0007,0;-7.4795,-4.0021,0;-6.9788,-4.5014,0;.3796,1.4966,0;1.3796,1.4875,0;.8841,1.9921,0;-1.296,1.7673,0;-4.8106,-4.2491,0;
Duplicates	ChEBI17129_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17129_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17129_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17129_p0.sdf