CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31027_p0 (9065)

Formula C₁₆H₁₉NO₃

MW 273.33

InChIKey TZTBAJFJEZRQCV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.99

logP 1.4852

PSA 52.93

MR 79.5778

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.96262

PM7_Total_Energy_ev -3292.8635

PM7_Electronic_Energy_ev -24406.24472

PM7_Dipole_Debye 2.25132

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.508

PM7_LUMO_Energy_ev 0.019

PM7_COSMO_Area_square_ang 279.35

PM7_COSMO_Volue_cubic_ang 320.73

PM7_Electron_Affinity_ev -0.019

PM7_Ionization_Energy_ev 8.508

PM7_Energy_Gap_ev 8.527

PM7_Global_Hardness_ev 4.2635

PM7_Global_Softness_ev 0.23454907939486339

PM7_Chemical_Potential_ev -4.2445

PM7_Electronigativity_ev 4.2445

PM7_Back_Donation_Energy_ev -1.065875

PM7_Electrophilicity_ev 2.1127923361088308

OPENEYE_Name (1~{R},9~{R},10~{S},12~{S})-4-methoxy-9-azatetracyclo[7.5.2.0^{1,10}.0^{2,7}]hexadeca-2,4,6,13-tetraene-5,12-diol

SMILES c1c2c(cc(c1O)OC)C34C=CC(CC3N(C2)CC4)O

Canonical_SMILES COc1cc2c(cc1O)CN1[C@@H]3[C@@]2(C=C[C@H](C3)O)CC1

InChI 1/C16H19NO3/c1-20-14-8-12-10(6-13(14)19)9-17-5-4-16(12)3-2-11(18)7-15(16)17/h2-3,6,8,11,15,18-19H,4-5,7,9H2,1H3

InChI_3D 1S/C16H19NO3/c1-20-14-8-12-10(6-13(14)19)9-17-5-4-16(12)3-2-11(18)7-15(16)17/h2-3,6,8,11,15,18-19H,4-5,7,9H2,1H3/t11-,15+,16+/m1/s1

AuxInfo 1/0/N:16,7,8,10,12,1,11,2,9,3,13,4,5,6,14,15,17,19,18,20/rA:39cCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;s3;;;s10;s7s11;s11;s4s8s10s14;;s9s12s14;s5;s13;s6s16;s1;s2;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s16;s16;s16;s18;s19;/rC:;1,-1.7321,0;-.5,-.866,0;0,-1.7321,0;1,0,0;1.5,-.866,0;-.5,-4.3301,0;0,-3.4641,0;-1.1399,-.9039,0;-.191,-1.647,0;-2,-3.4641,0;-1,-1.0592,0;-1.5,-4.3301,0;-1.5,-2.5981,0;-.5,-2.5981,0;3,-1.7321,0;-1.809,-1.647,0;1.5,.866,0;-1.3264,-5.3149,0;2.5,-.866,0;-.25,.433,0;1.25,-2.1651,0;-.25,-4.7631,0;.5,-3.4641,0;-1.5639,-.6389,0;-.9526,-.4403,0;.059,-1.214,0;.2658,-1.8504,0;-2.383,-3.7855,0;-2.383,-3.1427,0;-1.3346,-.6877,0;-.6654,-.6877,0;-1.9698,-4.5011,0;-1.25,-3.0311,0;2.567,-1.9821,0;3.433,-1.4821,0;3.25,-2.1651,0;1.25,1.299,0;-1.7094,-5.6363,0;

Duplicates ChEBI31027_p0;ChEBI68300_m1_p0;ChEBI68302_m1_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31027_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31027_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31027_p0.sdf

Formula	C₁₆H₁₉NO₃
MW	273.33
InChIKey	TZTBAJFJEZRQCV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.99
logP	1.4852
PSA	52.93
MR	79.5778
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.96262
PM7_Total_Energy_ev	-3292.8635
PM7_Electronic_Energy_ev	-24406.24472
PM7_Dipole_Debye	2.25132
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.508
PM7_LUMO_Energy_ev	0.019
PM7_COSMO_Area_square_ang	279.35
PM7_COSMO_Volue_cubic_ang	320.73
PM7_Electron_Affinity_ev	-0.019
PM7_Ionization_Energy_ev	8.508
PM7_Energy_Gap_ev	8.527
PM7_Global_Hardness_ev	4.2635
PM7_Global_Softness_ev	0.23454907939486339
PM7_Chemical_Potential_ev	-4.2445
PM7_Electronigativity_ev	4.2445
PM7_Back_Donation_Energy_ev	-1.065875
PM7_Electrophilicity_ev	2.1127923361088308
OPENEYE_Name	(1~{R},9~{R},10~{S},12~{S})-4-methoxy-9-azatetracyclo[7.5.2.0^{1,10}.0^{2,7}]hexadeca-2,4,6,13-tetraene-5,12-diol
SMILES	c1c2c(cc(c1O)OC)C34C=CC(CC3N(C2)CC4)O
Canonical_SMILES	COc1cc2c(cc1O)CN1[C@@H]3[C@@]2(C=C[C@H](C3)O)CC1
InChI	1/C16H19NO3/c1-20-14-8-12-10(6-13(14)19)9-17-5-4-16(12)3-2-11(18)7-15(16)17/h2-3,6,8,11,15,18-19H,4-5,7,9H2,1H3
InChI_3D	1S/C16H19NO3/c1-20-14-8-12-10(6-13(14)19)9-17-5-4-16(12)3-2-11(18)7-15(16)17/h2-3,6,8,11,15,18-19H,4-5,7,9H2,1H3/t11-,15+,16+/m1/s1
AuxInfo	1/0/N:16,7,8,10,12,1,11,2,9,3,13,4,5,6,14,15,17,19,18,20/rA:39cCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;s3;;;s10;s7s11;s11;s4s8s10s14;;s9s12s14;s5;s13;s6s16;s1;s2;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s16;s16;s16;s18;s19;/rC:;1,-1.7321,0;-.5,-.866,0;0,-1.7321,0;1,0,0;1.5,-.866,0;-.5,-4.3301,0;0,-3.4641,0;-1.1399,-.9039,0;-.191,-1.647,0;-2,-3.4641,0;-1,-1.0592,0;-1.5,-4.3301,0;-1.5,-2.5981,0;-.5,-2.5981,0;3,-1.7321,0;-1.809,-1.647,0;1.5,.866,0;-1.3264,-5.3149,0;2.5,-.866,0;-.25,.433,0;1.25,-2.1651,0;-.25,-4.7631,0;.5,-3.4641,0;-1.5639,-.6389,0;-.9526,-.4403,0;.059,-1.214,0;.2658,-1.8504,0;-2.383,-3.7855,0;-2.383,-3.1427,0;-1.3346,-.6877,0;-.6654,-.6877,0;-1.9698,-4.5011,0;-1.25,-3.0311,0;2.567,-1.9821,0;3.433,-1.4821,0;3.25,-2.1651,0;1.25,1.299,0;-1.7094,-5.6363,0;
Duplicates	ChEBI31027_p0;ChEBI68300_m1_p0;ChEBI68302_m1_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31027_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31027_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31027_p0.sdf