CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6705_p0 (2992)

Formula C₁₈H₁₇NO₃

MW 295.34

InChIKey NMVDXQMYKKNYFO-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 0

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.46

logP 2.2188

PSA 38.77

MR 85.463

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.19838

PM7_Total_Energy_ev -3510.15589

PM7_Electronic_Energy_ev -26633.58181

PM7_Dipole_Debye 5.28184

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.785

PM7_LUMO_Energy_ev -0.556

PM7_COSMO_Area_square_ang 294.14

PM7_COSMO_Volue_cubic_ang 340.88

PM7_Electron_Affinity_ev 0.556

PM7_Ionization_Energy_ev 8.785

PM7_Energy_Gap_ev 8.229

PM7_Global_Hardness_ev 4.1145

PM7_Global_Softness_ev 0.24304289707133309

PM7_Chemical_Potential_ev -4.6705

PM7_Electronigativity_ev 4.6705

PM7_Back_Donation_Energy_ev -1.028625

PM7_Electrophilicity_ev 2.650816654514522

OPENEYE_Name (11~{S},12~{S})-11-methylspiro[3,5-dioxa-11-azatetracyclo[6.6.1.0^{2,6}.0^{12,15}]pentadeca-1(15),2(6),7-triene-14,4'-cyclohexa-2,5-diene]-1'-one

SMILES c1c2c3c(c4c1OCO4)C5(C=CC(=O)C=C5)CC3N(CC2)C

Canonical_SMILES O=C1C=C[C@]2(C=C1)C[C@H]1c3c2c2OCOc2cc3CCN1C

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

InChI_3D 1S/C18H17NO3/c1-19-7-4-11-8-14-17(22-10-21-14)16-15(11)13(19)9-18(16)5-2-12(20)3-6-18/h2-3,5-6,8,13H,4,7,9-10H2,1H3/t13-/m0/s1

AuxInfo 1/0/N:18,7,8,12,9,10,14,1,13,15,2,11,16,5,3,4,6,17,19,20,21,22/E:(2,3)(5,6)/rA:39cCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s1;s4d5;;;d7;d8;s7s8;s2;;s12;;s3s13;s4s9s10s13;;s14s16s18;d11;s5s15;s6s15;s1;s7;s8;s9;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s18;s18;/rC:;-.5,-.866,0;0,-1.7321,0;1,-1.7321,0;1,0,0;1.5,-.866,0;3.0032,-2.323,0;2.468,-3.9703,0;2.0522,-2.014,0;1.5169,-3.6613,0;3.2111,-3.3011,0;-1.6473,-1.1968,0;.5,-3.2709,0;-1.9563,-2.1479,0;2.5827,.3364,0;-.309,-2.6831,0;1.309,-2.6831,0;-1.5962,-3.8421,0;-1.2872,-2.891,0;4.1622,-3.6102,0;1.6691,.7431,0;2.4781,-.6581,0;-.25,.433,0;3.3748,-1.9884,0;2.5719,-4.4593,0;1.9482,-1.5249,0;1.1454,-3.9958,0;-2.1424,-1.1272,0;-1.6647,-.6971,0;.8346,-3.6425,0;.1654,-3.6425,0;-2.2641,-2.5419,0;-2.3978,-1.9131,0;2.7372,.8119,0;3.0717,.2325,0;-.6436,-2.3115,0;-1.1207,-3.9966,0;-1.7507,-4.3176,0;-2.0717,-3.6876,0;

Duplicates ChEBI6705_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6705_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6705_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6705_p0.sdf

Formula	C₁₈H₁₇NO₃
MW	295.34
InChIKey	NMVDXQMYKKNYFO-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	0
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.46
logP	2.2188
PSA	38.77
MR	85.463
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.19838
PM7_Total_Energy_ev	-3510.15589
PM7_Electronic_Energy_ev	-26633.58181
PM7_Dipole_Debye	5.28184
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.785
PM7_LUMO_Energy_ev	-0.556
PM7_COSMO_Area_square_ang	294.14
PM7_COSMO_Volue_cubic_ang	340.88
PM7_Electron_Affinity_ev	0.556
PM7_Ionization_Energy_ev	8.785
PM7_Energy_Gap_ev	8.229
PM7_Global_Hardness_ev	4.1145
PM7_Global_Softness_ev	0.24304289707133309
PM7_Chemical_Potential_ev	-4.6705
PM7_Electronigativity_ev	4.6705
PM7_Back_Donation_Energy_ev	-1.028625
PM7_Electrophilicity_ev	2.650816654514522
OPENEYE_Name	(11~{S},12~{S})-11-methylspiro[3,5-dioxa-11-azatetracyclo[6.6.1.0^{2,6}.0^{12,15}]pentadeca-1(15),2(6),7-triene-14,4'-cyclohexa-2,5-diene]-1'-one
SMILES	c1c2c3c(c4c1OCO4)C5(C=CC(=O)C=C5)CC3N(CC2)C
Canonical_SMILES	O=C1C=C[C@]2(C=C1)C[C@H]1c3c2c2OCOc2cc3CCN1C
InChI	1/C18H17NO3/c1-19-7-4-11-8-14-17(22-10-21-14)16-15(11)13(19)9-18(16)5-2-12(20)3-6-18/h2-3,5-6,8,13H,4,7,9-10H2,1H3
InChI_3D	1S/C18H17NO3/c1-19-7-4-11-8-14-17(22-10-21-14)16-15(11)13(19)9-18(16)5-2-12(20)3-6-18/h2-3,5-6,8,13H,4,7,9-10H2,1H3/t13-/m0/s1
AuxInfo	1/0/N:18,7,8,12,9,10,14,1,13,15,2,11,16,5,3,4,6,17,19,20,21,22/E:(2,3)(5,6)/rA:39cCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s1;s4d5;;;d7;d8;s7s8;s2;;s12;;s3s13;s4s9s10s13;;s14s16s18;d11;s5s15;s6s15;s1;s7;s8;s9;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s18;s18;/rC:;-.5,-.866,0;0,-1.7321,0;1,-1.7321,0;1,0,0;1.5,-.866,0;3.0032,-2.323,0;2.468,-3.9703,0;2.0522,-2.014,0;1.5169,-3.6613,0;3.2111,-3.3011,0;-1.6473,-1.1968,0;.5,-3.2709,0;-1.9563,-2.1479,0;2.5827,.3364,0;-.309,-2.6831,0;1.309,-2.6831,0;-1.5962,-3.8421,0;-1.2872,-2.891,0;4.1622,-3.6102,0;1.6691,.7431,0;2.4781,-.6581,0;-.25,.433,0;3.3748,-1.9884,0;2.5719,-4.4593,0;1.9482,-1.5249,0;1.1454,-3.9958,0;-2.1424,-1.1272,0;-1.6647,-.6971,0;.8346,-3.6425,0;.1654,-3.6425,0;-2.2641,-2.5419,0;-2.3978,-1.9131,0;2.7372,.8119,0;3.0717,.2325,0;-.6436,-2.3115,0;-1.1207,-3.9966,0;-1.7507,-4.3176,0;-2.0717,-3.6876,0;
Duplicates	ChEBI6705_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6705_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6705_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6705_p0.sdf