CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30_p0 (61)

Formula C₁₈H₁₇NO₃

MW 295.34

InChIKey DYAAXURJUVSJEZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 22

Number_Rings 5

Number_Bonds 43

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.34

logP 2.8109

PSA 41.93

MR 87.059

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.20262

PM7_Total_Energy_ev -3511.37325

PM7_Electronic_Energy_ev -26397.54709

PM7_Dipole_Debye 2.22485

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.629

PM7_LUMO_Energy_ev -0.568

PM7_COSMO_Area_square_ang 293.66

PM7_COSMO_Volue_cubic_ang 333.17

PM7_Electron_Affinity_ev 0.568

PM7_Ionization_Energy_ev 8.629

PM7_Energy_Gap_ev 8.061

PM7_Global_Hardness_ev 4.0305

PM7_Global_Softness_ev 0.24810817516437167

PM7_Chemical_Potential_ev -4.5985

PM7_Electronigativity_ev 4.5985

PM7_Back_Donation_Energy_ev -1.007625

PM7_Electrophilicity_ev 2.623272825952115

OPENEYE_Name (11~{S},12~{S})-11-methyl-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-17-ol

SMILES c1cc(cc-2c1CC3c4c2c5c(cc4CCN3C)OCO5)O

Canonical_SMILES CN1CCc2c3[C@@H]1Cc1ccc(cc1c3c1c(c2)OCO1)O

InChI 1/C18H17NO3/c1-19-5-4-11-7-15-18(22-9-21-15)17-13-8-12(20)3-2-10(13)6-14(19)16(11)17/h2-3,7-8,14,20H,4-6,9H2,1H3

InChI_3D 1S/C18H17NO3/c1-19-5-4-11-7-15-18(22-9-21-15)17-13-8-12(20)3-2-10(13)6-14(19)16(11)17/h2-3,7-8,14,20H,4-6,9H2,1H3/t14-/m0/s1

AuxInfo 1/0/N:18,1,2,14,15,13,4,3,16,7,8,12,5,17,10,9,6,11,19,22,20,21/rA:39cCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s5;s1d5;d4;d6s8;s4;s6d10;s2d3;s7;s8;s14;;s9s13;;s15s17s18;s10s16;s11s16;s12;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s22;/rC:;-.5,-.866,0;1,-1.7321,0;4.5,-.866,0;1.5,-.866,0;2.5,-.866,0;1,0,0;4,0,0;3,0,0;4,-1.7321,0;3,-1.7321,0;0,-1.7321,0;1.5,.866,0;4.5,.866,0;4,1.7321,0;3.5,-3.2709,0;2.5,.866,0;2.5,2.5981,0;3,1.7321,0;4.309,-2.6831,0;2.691,-2.6831,0;-.5,-2.5981,0;-.25,.433,0;-1,-.866,0;1.25,-2.1651,0;5,-.866,0;1.0302,1.037,0;1.5868,1.3584,0;4.883,1.1874,0;4.883,.5446,0;3.9132,2.2245,0;4.4698,1.9031,0;3.8346,-3.6425,0;3.1654,-3.6425,0;2.25,.433,0;2.067,2.3481,0;2.933,2.8481,0;2.25,3.0311,0;-.25,-3.0311,0;

Duplicates ChEBI30_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI30_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI30_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI30_p0.sdf

Formula	C₁₈H₁₇NO₃
MW	295.34
InChIKey	DYAAXURJUVSJEZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	22
Number_Rings	5
Number_Bonds	43
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.34
logP	2.8109
PSA	41.93
MR	87.059
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.20262
PM7_Total_Energy_ev	-3511.37325
PM7_Electronic_Energy_ev	-26397.54709
PM7_Dipole_Debye	2.22485
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.629
PM7_LUMO_Energy_ev	-0.568
PM7_COSMO_Area_square_ang	293.66
PM7_COSMO_Volue_cubic_ang	333.17
PM7_Electron_Affinity_ev	0.568
PM7_Ionization_Energy_ev	8.629
PM7_Energy_Gap_ev	8.061
PM7_Global_Hardness_ev	4.0305
PM7_Global_Softness_ev	0.24810817516437167
PM7_Chemical_Potential_ev	-4.5985
PM7_Electronigativity_ev	4.5985
PM7_Back_Donation_Energy_ev	-1.007625
PM7_Electrophilicity_ev	2.623272825952115
OPENEYE_Name	(11~{S},12~{S})-11-methyl-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-17-ol
SMILES	c1cc(cc-2c1CC3c4c2c5c(cc4CCN3C)OCO5)O
Canonical_SMILES	CN1CCc2c3[C@@H]1Cc1ccc(cc1c3c1c(c2)OCO1)O
InChI	1/C18H17NO3/c1-19-5-4-11-7-15-18(22-9-21-15)17-13-8-12(20)3-2-10(13)6-14(19)16(11)17/h2-3,7-8,14,20H,4-6,9H2,1H3
InChI_3D	1S/C18H17NO3/c1-19-5-4-11-7-15-18(22-9-21-15)17-13-8-12(20)3-2-10(13)6-14(19)16(11)17/h2-3,7-8,14,20H,4-6,9H2,1H3/t14-/m0/s1
AuxInfo	1/0/N:18,1,2,14,15,13,4,3,16,7,8,12,5,17,10,9,6,11,19,22,20,21/rA:39cCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s5;s1d5;d4;d6s8;s4;s6d10;s2d3;s7;s8;s14;;s9s13;;s15s17s18;s10s16;s11s16;s12;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s22;/rC:;-.5,-.866,0;1,-1.7321,0;4.5,-.866,0;1.5,-.866,0;2.5,-.866,0;1,0,0;4,0,0;3,0,0;4,-1.7321,0;3,-1.7321,0;0,-1.7321,0;1.5,.866,0;4.5,.866,0;4,1.7321,0;3.5,-3.2709,0;2.5,.866,0;2.5,2.5981,0;3,1.7321,0;4.309,-2.6831,0;2.691,-2.6831,0;-.5,-2.5981,0;-.25,.433,0;-1,-.866,0;1.25,-2.1651,0;5,-.866,0;1.0302,1.037,0;1.5868,1.3584,0;4.883,1.1874,0;4.883,.5446,0;3.9132,2.2245,0;4.4698,1.9031,0;3.8346,-3.6425,0;3.1654,-3.6425,0;2.25,.433,0;2.067,2.3481,0;2.933,2.8481,0;2.25,3.0311,0;-.25,-3.0311,0;
Duplicates	ChEBI30_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI30_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI30_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI30_p0.sdf