CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188518 (102823)

Formula C₂₀H₁₇NO₂

MW 303.36

InChIKey HSRQMCMJLZXQFK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.62

logP 4.4653

PSA 53.09

MR 96.5017

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.80754

PM7_Total_Energy_ev -3461.67133

PM7_Electronic_Energy_ev -26131.30241

PM7_Dipole_Debye 5.36548

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.143

PM7_LUMO_Energy_ev -0.969

PM7_COSMO_Area_square_ang 317.98

PM7_COSMO_Volue_cubic_ang 358

PM7_Electron_Affinity_ev 0.969

PM7_Ionization_Energy_ev 8.143

PM7_Energy_Gap_ev 7.174

PM7_Global_Hardness_ev 3.587

PM7_Global_Softness_ev 0.2787844995818233

PM7_Chemical_Potential_ev -4.556

PM7_Electronigativity_ev 4.556

PM7_Back_Donation_Energy_ev -0.89675

PM7_Electrophilicity_ev 2.8933838862559242

OPENEYE_Name 6-hydroxy-5,7,10-trimethyl-12-azatetracyclo[9.7.0.0^{3,8}.0^{13,18}]octadeca-1(11),2,5,7,9,13,15,17-octaen-4-one

SMILES c1ccc2c(c1)c3c([nH]2)c(cc-4c(c(c(c(=O)c4c3)C)O)C)C

Canonical_SMILES Oc1c(C)c(=O)c2c(c1C)cc(C)c1c(c2)c2ccccc2[nH]1

InChI 1/C20H17NO2/c1-10-8-14-11(2)19(22)12(3)20(23)16(14)9-15-13-6-4-5-7-17(13)21-18(10)15/h4-9,21-22H,1-3H3

InChI_3D 1S/C20H17NO2/c1-10-8-14-11(2)19(22)12(3)20(23)16(14)9-15-13-6-4-5-7-17(13)21-18(10)15/h4-9,21-22H,1-3H3

AuxInfo 1/0/N:18,19,20,1,2,3,4,10,9,11,14,15,5,13,6,12,7,8,16,17,21,23,22/rA:40nCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;s6;;s8d10;d9;s10s12;d13;;s14d15;s12s15;s11;s14;s15;s7s8;d17;s16;s1;s2;s3;s4;s9;s10;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s23;/rC:;-.5,.866,0;1,0,0;0,1.7321,0;1.5,.866,0;2.4781,1.0739,0;1,1.7321,0;2.5827,2.0685,0;3.1905,.3721,0;4.3717,2.2836,0;3.4254,2.6068,0;4.1834,.4915,0;4.7091,1.3422,0;5.7086,1.3123,0;5.6568,-.419,0;6.1825,.4317,0;4.6572,-.3891,0;3.306,3.5997,0;6.2343,2.163,0;6.1307,-1.2996,0;1.6691,2.4752,0;4.1316,-1.2397,0;7.182,.4018,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;-.25,2.1651,0;3.0289,-.101,0;4.7226,2.6398,0;2.8096,3.54,0;3.8024,3.6594,0;3.2463,4.0961,0;6.6596,1.9001,0;5.8089,2.4258,0;6.4971,2.5883,0;6.571,-1.0626,0;5.6904,-1.5365,0;6.3676,-1.7399,0;1.5652,2.9643,0;7.4449,.8271,0;

Duplicates ChEBI188518

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188518.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188518.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188518.sdf

Formula	C₂₀H₁₇NO₂
MW	303.36
InChIKey	HSRQMCMJLZXQFK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.62
logP	4.4653
PSA	53.09
MR	96.5017
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.80754
PM7_Total_Energy_ev	-3461.67133
PM7_Electronic_Energy_ev	-26131.30241
PM7_Dipole_Debye	5.36548
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.143
PM7_LUMO_Energy_ev	-0.969
PM7_COSMO_Area_square_ang	317.98
PM7_COSMO_Volue_cubic_ang	358
PM7_Electron_Affinity_ev	0.969
PM7_Ionization_Energy_ev	8.143
PM7_Energy_Gap_ev	7.174
PM7_Global_Hardness_ev	3.587
PM7_Global_Softness_ev	0.2787844995818233
PM7_Chemical_Potential_ev	-4.556
PM7_Electronigativity_ev	4.556
PM7_Back_Donation_Energy_ev	-0.89675
PM7_Electrophilicity_ev	2.8933838862559242
OPENEYE_Name	6-hydroxy-5,7,10-trimethyl-12-azatetracyclo[9.7.0.0^{3,8}.0^{13,18}]octadeca-1(11),2,5,7,9,13,15,17-octaen-4-one
SMILES	c1ccc2c(c1)c3c([nH]2)c(cc-4c(c(c(c(=O)c4c3)C)O)C)C
Canonical_SMILES	Oc1c(C)c(=O)c2c(c1C)cc(C)c1c(c2)c2ccccc2[nH]1
InChI	1/C20H17NO2/c1-10-8-14-11(2)19(22)12(3)20(23)16(14)9-15-13-6-4-5-7-17(13)21-18(10)15/h4-9,21-22H,1-3H3
InChI_3D	1S/C20H17NO2/c1-10-8-14-11(2)19(22)12(3)20(23)16(14)9-15-13-6-4-5-7-17(13)21-18(10)15/h4-9,21-22H,1-3H3
AuxInfo	1/0/N:18,19,20,1,2,3,4,10,9,11,14,15,5,13,6,12,7,8,16,17,21,23,22/rA:40nCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;s6;;s8d10;d9;s10s12;d13;;s14d15;s12s15;s11;s14;s15;s7s8;d17;s16;s1;s2;s3;s4;s9;s10;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s23;/rC:;-.5,.866,0;1,0,0;0,1.7321,0;1.5,.866,0;2.4781,1.0739,0;1,1.7321,0;2.5827,2.0685,0;3.1905,.3721,0;4.3717,2.2836,0;3.4254,2.6068,0;4.1834,.4915,0;4.7091,1.3422,0;5.7086,1.3123,0;5.6568,-.419,0;6.1825,.4317,0;4.6572,-.3891,0;3.306,3.5997,0;6.2343,2.163,0;6.1307,-1.2996,0;1.6691,2.4752,0;4.1316,-1.2397,0;7.182,.4018,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;-.25,2.1651,0;3.0289,-.101,0;4.7226,2.6398,0;2.8096,3.54,0;3.8024,3.6594,0;3.2463,4.0961,0;6.6596,1.9001,0;5.8089,2.4258,0;6.4971,2.5883,0;6.571,-1.0626,0;5.6904,-1.5365,0;6.3676,-1.7399,0;1.5652,2.9643,0;7.4449,.8271,0;
Duplicates	ChEBI188518
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188518.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188518.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188518.sdf