CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2742_p0 (802)

Formula C₁₇H₁₅NO₃

MW 281.31

InChIKey LTSPCGWFQLHECP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 21

Number_Rings 5

Number_Bonds 40

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.96

logP 2.8596

PSA 50.72

MR 82.1577

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.2658

PM7_Total_Energy_ev -3361.88538

PM7_Electronic_Energy_ev -24210.73781

PM7_Dipole_Debye 1.64538

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.631

PM7_LUMO_Energy_ev -0.501

PM7_COSMO_Area_square_ang 277.77

PM7_COSMO_Volue_cubic_ang 312.26

PM7_Electron_Affinity_ev 0.501

PM7_Ionization_Energy_ev 8.631

PM7_Energy_Gap_ev 8.13

PM7_Global_Hardness_ev 4.065

PM7_Global_Softness_ev 0.24600246002460024

PM7_Chemical_Potential_ev -4.566

PM7_Electronigativity_ev 4.566

PM7_Back_Donation_Energy_ev -1.01625

PM7_Electrophilicity_ev 2.5643734317343174

OPENEYE_Name (12~{R})-3,5-dioxa-11-azapentacyclo[10.7.1.0^{2,6}.0^{8,20}.0^{14,19}]icosa-1(20),2(6),7,14(19),15,17-hexaen-16-ol

SMILES c1cc(cc2c1-c3c4c(cc5c3OCO5)CCNC4C2)O

Canonical_SMILES Oc1ccc2c(c1)C[C@@H]1c3c2c2OCOc2cc3CCN1

InChI 1/C17H15NO3/c19-11-1-2-12-10(5-11)6-13-15-9(3-4-18-13)7-14-17(16(12)15)21-8-20-14/h1-2,5,7,13,18-19H,3-4,6,8H2

InChI_3D 1S/C17H15NO3/c19-11-1-2-12-10(5-11)6-13-15-9(3-4-18-13)7-14-17(16(12)15)21-8-20-14/h1-2,5,7,13,18-19H,3-4,6,8H2/t13-/m1/s1

AuxInfo 1/0/N:2,1,13,15,4,14,3,16,7,8,12,5,17,10,9,6,11,18,21,19,20/rA:36cCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:d1;;;s1;s5;d3;s4d5;d6s7;s3;s6d10;s2d4;s7;s8;s13;;s9s14;s15s17;s10s16;s11s16;s12;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s21;/rC:;-.5,.866,0;2.5,-2.5981,0;1,1.7321,0;1,0,0;1.5,-.866,0;3,-1.7321,0;1.5,.866,0;2.5,-.866,0;1.5,-2.5981,0;1,-1.7321,0;0,1.7321,0;4,-1.7321,0;2.5,.866,0;4.5,-.866,0;-.0827,-2.9345,0;3,0,0;4,0,0;.8309,-3.3412,0;.0219,-1.94,0;-.5,2.5981,0;-.25,-.433,0;-1,.866,0;2.75,-3.0311,0;1.25,2.1651,0;4.4698,-1.9031,0;3.9132,-2.2245,0;2.4132,1.3584,0;2.9698,1.037,0;4.883,-.5446,0;4.883,-1.1874,0;-.2372,-3.41,0;-.5718,-2.8305,0;2.5,0,0;4.25,.433,0;-1,2.5981,0;

Duplicates ChEBI2742_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2742_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2742_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2742_p0.sdf

Formula	C₁₇H₁₅NO₃
MW	281.31
InChIKey	LTSPCGWFQLHECP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	21
Number_Rings	5
Number_Bonds	40
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.96
logP	2.8596
PSA	50.72
MR	82.1577
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.2658
PM7_Total_Energy_ev	-3361.88538
PM7_Electronic_Energy_ev	-24210.73781
PM7_Dipole_Debye	1.64538
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.631
PM7_LUMO_Energy_ev	-0.501
PM7_COSMO_Area_square_ang	277.77
PM7_COSMO_Volue_cubic_ang	312.26
PM7_Electron_Affinity_ev	0.501
PM7_Ionization_Energy_ev	8.631
PM7_Energy_Gap_ev	8.13
PM7_Global_Hardness_ev	4.065
PM7_Global_Softness_ev	0.24600246002460024
PM7_Chemical_Potential_ev	-4.566
PM7_Electronigativity_ev	4.566
PM7_Back_Donation_Energy_ev	-1.01625
PM7_Electrophilicity_ev	2.5643734317343174
OPENEYE_Name	(12~{R})-3,5-dioxa-11-azapentacyclo[10.7.1.0^{2,6}.0^{8,20}.0^{14,19}]icosa-1(20),2(6),7,14(19),15,17-hexaen-16-ol
SMILES	c1cc(cc2c1-c3c4c(cc5c3OCO5)CCNC4C2)O
Canonical_SMILES	Oc1ccc2c(c1)C[C@@H]1c3c2c2OCOc2cc3CCN1
InChI	1/C17H15NO3/c19-11-1-2-12-10(5-11)6-13-15-9(3-4-18-13)7-14-17(16(12)15)21-8-20-14/h1-2,5,7,13,18-19H,3-4,6,8H2
InChI_3D	1S/C17H15NO3/c19-11-1-2-12-10(5-11)6-13-15-9(3-4-18-13)7-14-17(16(12)15)21-8-20-14/h1-2,5,7,13,18-19H,3-4,6,8H2/t13-/m1/s1
AuxInfo	1/0/N:2,1,13,15,4,14,3,16,7,8,12,5,17,10,9,6,11,18,21,19,20/rA:36cCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:d1;;;s1;s5;d3;s4d5;d6s7;s3;s6d10;s2d4;s7;s8;s13;;s9s14;s15s17;s10s16;s11s16;s12;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s21;/rC:;-.5,.866,0;2.5,-2.5981,0;1,1.7321,0;1,0,0;1.5,-.866,0;3,-1.7321,0;1.5,.866,0;2.5,-.866,0;1.5,-2.5981,0;1,-1.7321,0;0,1.7321,0;4,-1.7321,0;2.5,.866,0;4.5,-.866,0;-.0827,-2.9345,0;3,0,0;4,0,0;.8309,-3.3412,0;.0219,-1.94,0;-.5,2.5981,0;-.25,-.433,0;-1,.866,0;2.75,-3.0311,0;1.25,2.1651,0;4.4698,-1.9031,0;3.9132,-2.2245,0;2.4132,1.3584,0;2.9698,1.037,0;4.883,-.5446,0;4.883,-1.1874,0;-.2372,-3.41,0;-.5718,-2.8305,0;2.5,0,0;4.25,.433,0;-1,2.5981,0;
Duplicates	ChEBI2742_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2742_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2742_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2742_p0.sdf