CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191167_p0 (105029)

Formula C₁₉H₂₁NO₄

MW 327.38

InChIKey VAKIESMDOCVMDV-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 -100.85737

PM7_Total_Energy_ev -3983.39507

PM7_Electronic_Energy_ev -30342.53592

PM7_Dipole_Debye 3.17472

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.58

PM7_LUMO_Energy_ev -0.082

PM7_COSMO_Area_square_ang 338.04

PM7_COSMO_Volue_cubic_ang 384.21

PM7_Electron_Affinity_ev 0.082

PM7_Ionization_Energy_ev 8.58

PM7_Energy_Gap_ev 8.498

PM7_Global_Hardness_ev 4.249

PM7_Global_Softness_ev 0.2353494939985879

PM7_Chemical_Potential_ev -4.331

PM7_Electronigativity_ev 4.331

PM7_Back_Donation_Energy_ev -1.06225

PM7_Electrophilicity_ev 2.207291244998823

OPENEYE_Name (7~{R},13~{a}~{S})-2,3-dimethoxy-6,8,13,13~{a}-tetrahydro-5~{H}-isoquinolino[3,2-a]isoquinoline-10,11-diol

SMILES c1c2c(cc(c1O)O)CN3CCc4cc(c(cc4C3C2)OC)OC

Canonical_SMILES COc1cc2CCN3[C@H](c2cc1OC)Cc1c(C3)cc(c(c1)O)O

InChI 1/C19H21NO4/c1-23-18-8-11-3-4-20-10-13-7-17(22)16(21)6-12(13)5-15(20)14(11)9-19(18)24-2/h6-9,15,21-22H,3-5,10H2,1-2H3

InChI_3D 1S/C19H21NO4/c1-23-18-8-11-3-4-20-10-13-7-17(22)16(21)6-12(13)5-15(20)14(11)9-19(18)24-2/h6-9,15,21-22H,3-5,10H2,1-2H3/t15-/m0/s1

AuxInfo 1/0/N:18,19,13,16,14,1,3,2,4,15,6,5,7,8,17,9,10,11,12,20,21,22,23,24/rA:45cCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;d3s5;d4s6;s1;s3d9;s2;s4d11;s6;s5;s7;s13;s8s14;;;s15s16s17;s9;s10;s11s18;s12s19;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;-.0106,-1.0132,0;-5.2449,-2.9996,0;-1.7588,.0143,0;-4.3742,-1.4914,0;-.8877,-1.5106,0;-4.3785,-2.5002,0;-1.7617,-.9968,0;-6.1156,-1.4914,0;-6.1156,-2.5002,0;;-.874,.5136,0;-.8964,-2.5132,0;-3.5031,-.9878,0;-3.5117,-3.0056,0;-1.771,-3.0096,0;-2.6308,-1.4988,0;.8796,1.4921,0;-1.7269,2.0211,0;-2.6355,-2.5051,0;-6.9831,-.994,0;-6.9809,-3.0014,0;.8705,.4921,0;-.8652,1.5136,0;-5.2449,-.4818,0;.4201,-1.2671,0;-5.2444,-3.4996,0;-2.1902,.267,0;-.4033,-2.4304,0;-.7291,-2.9844,0;-3.8238,-.6042,0;-3.1802,-.6061,0;-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;.3796,1.4966,0;1.3796,1.4875,0;.8841,1.9921,0;-1.9806,1.5903,0;-1.4731,2.4519,0;-2.1577,2.2749,0;-7.4154,-1.2452,0;-6.9802,-3.5014,0;

Duplicates ChEBI191167_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191167_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191167_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191167_p0.sdf

Formula	C₁₉H₂₁NO₄
MW	327.38
InChIKey	VAKIESMDOCVMDV-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	-100.85737
PM7_Total_Energy_ev	-3983.39507
PM7_Electronic_Energy_ev	-30342.53592
PM7_Dipole_Debye	3.17472
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.58
PM7_LUMO_Energy_ev	-0.082
PM7_COSMO_Area_square_ang	338.04
PM7_COSMO_Volue_cubic_ang	384.21
PM7_Electron_Affinity_ev	0.082
PM7_Ionization_Energy_ev	8.58
PM7_Energy_Gap_ev	8.498
PM7_Global_Hardness_ev	4.249
PM7_Global_Softness_ev	0.2353494939985879
PM7_Chemical_Potential_ev	-4.331
PM7_Electronigativity_ev	4.331
PM7_Back_Donation_Energy_ev	-1.06225
PM7_Electrophilicity_ev	2.207291244998823
OPENEYE_Name	(7~{R},13~{a}~{S})-2,3-dimethoxy-6,8,13,13~{a}-tetrahydro-5~{H}-isoquinolino[3,2-a]isoquinoline-10,11-diol
SMILES	c1c2c(cc(c1O)O)CN3CCc4cc(c(cc4C3C2)OC)OC
Canonical_SMILES	COc1cc2CCN3[C@H](c2cc1OC)Cc1c(C3)cc(c(c1)O)O
InChI	1/C19H21NO4/c1-23-18-8-11-3-4-20-10-13-7-17(22)16(21)6-12(13)5-15(20)14(11)9-19(18)24-2/h6-9,15,21-22H,3-5,10H2,1-2H3
InChI_3D	1S/C19H21NO4/c1-23-18-8-11-3-4-20-10-13-7-17(22)16(21)6-12(13)5-15(20)14(11)9-19(18)24-2/h6-9,15,21-22H,3-5,10H2,1-2H3/t15-/m0/s1
AuxInfo	1/0/N:18,19,13,16,14,1,3,2,4,15,6,5,7,8,17,9,10,11,12,20,21,22,23,24/rA:45cCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;d3s5;d4s6;s1;s3d9;s2;s4d11;s6;s5;s7;s13;s8s14;;;s15s16s17;s9;s10;s11s18;s12s19;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;-.0106,-1.0132,0;-5.2449,-2.9996,0;-1.7588,.0143,0;-4.3742,-1.4914,0;-.8877,-1.5106,0;-4.3785,-2.5002,0;-1.7617,-.9968,0;-6.1156,-1.4914,0;-6.1156,-2.5002,0;;-.874,.5136,0;-.8964,-2.5132,0;-3.5031,-.9878,0;-3.5117,-3.0056,0;-1.771,-3.0096,0;-2.6308,-1.4988,0;.8796,1.4921,0;-1.7269,2.0211,0;-2.6355,-2.5051,0;-6.9831,-.994,0;-6.9809,-3.0014,0;.8705,.4921,0;-.8652,1.5136,0;-5.2449,-.4818,0;.4201,-1.2671,0;-5.2444,-3.4996,0;-2.1902,.267,0;-.4033,-2.4304,0;-.7291,-2.9844,0;-3.8238,-.6042,0;-3.1802,-.6061,0;-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;.3796,1.4966,0;1.3796,1.4875,0;.8841,1.9921,0;-1.9806,1.5903,0;-1.4731,2.4519,0;-2.1577,2.2749,0;-7.4154,-1.2452,0;-6.9802,-3.5014,0;
Duplicates	ChEBI191167_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191167_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191167_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191167_p0.sdf