CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3957_p0 (1600)

Formula C₁₉H₂₁NO₄

MW 327.38

InChIKey KTKYPZQQXSZXCE-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 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.76

logP 3.5764

PSA 48.95

MR 94.6277

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.67047

PM7_Total_Energy_ev -3982.91387

PM7_Electronic_Energy_ev -31522.70039

PM7_Dipole_Debye 5.02539

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.312

PM7_LUMO_Energy_ev -0.033

PM7_COSMO_Area_square_ang 335.31

PM7_COSMO_Volue_cubic_ang 382.64

PM7_Electron_Affinity_ev 0.033

PM7_Ionization_Energy_ev 8.312

PM7_Energy_Gap_ev 8.279

PM7_Global_Hardness_ev 4.1395

PM7_Global_Softness_ev 0.24157506945283247

PM7_Chemical_Potential_ev -4.1725

PM7_Electronigativity_ev 4.1725

PM7_Back_Donation_Energy_ev -1.034875

PM7_Electrophilicity_ev 2.102881537625317

OPENEYE_Name (10~{S})-5,6,17-trimethoxy-2-oxa-11-azatetracyclo[8.7.1.0^{3,8}.0^{14,18}]octadeca-1(17),3,5,7,14(18),15-hexaene

SMILES c1cc(c2c3c1CCNC3Cc4cc(c(cc4O2)OC)OC)OC

Canonical_SMILES COc1cc2Oc3c(OC)ccc4c3[C@H](Cc2cc1OC)NCC4

InChI 1/C19H21NO4/c1-21-14-5-4-11-6-7-20-13-8-12-9-16(22-2)17(23-3)10-15(12)24-19(14)18(11)13/h4-5,9-10,13,20H,6-8H2,1-3H3

InChI_3D 1S/C19H21NO4/c1-21-14-5-4-11-6-7-20-13-8-12-9-16(22-2)17(23-3)10-15(12)24-19(14)18(11)13/h4-5,9-10,13,20H,6-8H2,1-3H3/t13-/m0/s1

AuxInfo 1/0/N:17,18,19,1,2,13,15,14,3,4,5,6,16,10,8,11,12,7,9,20,22,23,24,21/rA:45cCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d5;d4s6;s7;s2d9;s3;s4d11;s5;s6;s13;s7s14;;;;s15s16;s8s9;s10s17;s11s18;s12s19;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;/rC:;-.5,-.866,0;3.7272,-3.1861,0;1.9253,-4.0539,0;1,0,0;2.901,-2.6228,0;1.5,-.866,0;2,-3.0567,0;1,-1.7321,0;0,-1.7321,0;3.6525,-4.1833,0;2.7515,-4.6172,0;1.5,.866,0;3.1235,-1.6479,0;2.5,.866,0;2.5,-.866,0;-1.5,-2.5981,0;5.3797,-4.3127,0;3.503,-6.1777,0;3,0,0;1.099,-2.6228,0;-.5,-2.5981,0;4.4787,-4.7466,0;2.6768,-5.6144,0;-.25,.433,0;-1,-.866,0;4.1777,-2.9692,0;1.4748,-4.2708,0;1.0302,1.037,0;1.5868,1.3584,0;3.4352,-1.2569,0;3.574,-1.8648,0;2.4132,1.3584,0;2.9698,1.037,0;2.2831,-1.3165,0;-1.5,-2.0981,0;-1.5,-3.0981,0;-2,-2.5981,0;5.1627,-3.8623,0;5.5966,-4.7632,0;5.8302,-4.0958,0;3.2214,-6.5908,0;3.7847,-5.7646,0;3.9161,-6.4594,0;3.5,0,0;

Duplicates ChEBI3957_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3957_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3957_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3957_p0.sdf

Formula	C₁₉H₂₁NO₄
MW	327.38
InChIKey	KTKYPZQQXSZXCE-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	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.76
logP	3.5764
PSA	48.95
MR	94.6277
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.67047
PM7_Total_Energy_ev	-3982.91387
PM7_Electronic_Energy_ev	-31522.70039
PM7_Dipole_Debye	5.02539
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.312
PM7_LUMO_Energy_ev	-0.033
PM7_COSMO_Area_square_ang	335.31
PM7_COSMO_Volue_cubic_ang	382.64
PM7_Electron_Affinity_ev	0.033
PM7_Ionization_Energy_ev	8.312
PM7_Energy_Gap_ev	8.279
PM7_Global_Hardness_ev	4.1395
PM7_Global_Softness_ev	0.24157506945283247
PM7_Chemical_Potential_ev	-4.1725
PM7_Electronigativity_ev	4.1725
PM7_Back_Donation_Energy_ev	-1.034875
PM7_Electrophilicity_ev	2.102881537625317
OPENEYE_Name	(10~{S})-5,6,17-trimethoxy-2-oxa-11-azatetracyclo[8.7.1.0^{3,8}.0^{14,18}]octadeca-1(17),3,5,7,14(18),15-hexaene
SMILES	c1cc(c2c3c1CCNC3Cc4cc(c(cc4O2)OC)OC)OC
Canonical_SMILES	COc1cc2Oc3c(OC)ccc4c3[C@H](Cc2cc1OC)NCC4
InChI	1/C19H21NO4/c1-21-14-5-4-11-6-7-20-13-8-12-9-16(22-2)17(23-3)10-15(12)24-19(14)18(11)13/h4-5,9-10,13,20H,6-8H2,1-3H3
InChI_3D	1S/C19H21NO4/c1-21-14-5-4-11-6-7-20-13-8-12-9-16(22-2)17(23-3)10-15(12)24-19(14)18(11)13/h4-5,9-10,13,20H,6-8H2,1-3H3/t13-/m0/s1
AuxInfo	1/0/N:17,18,19,1,2,13,15,14,3,4,5,6,16,10,8,11,12,7,9,20,22,23,24,21/rA:45cCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d5;d4s6;s7;s2d9;s3;s4d11;s5;s6;s13;s7s14;;;;s15s16;s8s9;s10s17;s11s18;s12s19;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;/rC:;-.5,-.866,0;3.7272,-3.1861,0;1.9253,-4.0539,0;1,0,0;2.901,-2.6228,0;1.5,-.866,0;2,-3.0567,0;1,-1.7321,0;0,-1.7321,0;3.6525,-4.1833,0;2.7515,-4.6172,0;1.5,.866,0;3.1235,-1.6479,0;2.5,.866,0;2.5,-.866,0;-1.5,-2.5981,0;5.3797,-4.3127,0;3.503,-6.1777,0;3,0,0;1.099,-2.6228,0;-.5,-2.5981,0;4.4787,-4.7466,0;2.6768,-5.6144,0;-.25,.433,0;-1,-.866,0;4.1777,-2.9692,0;1.4748,-4.2708,0;1.0302,1.037,0;1.5868,1.3584,0;3.4352,-1.2569,0;3.574,-1.8648,0;2.4132,1.3584,0;2.9698,1.037,0;2.2831,-1.3165,0;-1.5,-2.0981,0;-1.5,-3.0981,0;-2,-2.5981,0;5.1627,-3.8623,0;5.5966,-4.7632,0;5.8302,-4.0958,0;3.2214,-6.5908,0;3.7847,-5.7646,0;3.9161,-6.4594,0;3.5,0,0;
Duplicates	ChEBI3957_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3957_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3957_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3957_p0.sdf