CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17209 (6219)

Formula C₂₀H₁₅NO₄

MW 333.34

InChIKey CIUHLXZTZWTVFL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 25

Number_Rings 6

Number_Bonds 45

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.04

logP 3.979

PSA 40.16

MR 96.697

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.41998

PM7_Total_Energy_ev -4023.93224

PM7_Electronic_Energy_ev -30283.03608

PM7_Dipole_Debye 1.39614

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.101

PM7_LUMO_Energy_ev -0.895

PM7_COSMO_Area_square_ang 318.93

PM7_COSMO_Volue_cubic_ang 362.87

PM7_Electron_Affinity_ev 0.895

PM7_Ionization_Energy_ev 8.101

PM7_Energy_Gap_ev 7.206

PM7_Global_Hardness_ev 3.603

PM7_Global_Softness_ev 0.2775464890369137

PM7_Chemical_Potential_ev -4.498

PM7_Electronigativity_ev 4.498

PM7_Back_Donation_Energy_ev -0.90075

PM7_Electrophilicity_ev 2.807660838190397

OPENEYE_Name (24~{S})-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0^{2,10}.0^{4,8}.0^{14,22}.0^{17,21}]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaene

SMILES c1cc-2c(c3c1cc4c(c3)OCO4)N(Cc5c2ccc6c5OCO6)C

Canonical_SMILES CN1Cc2c3OCOc3ccc2c2c1c1cc3OCOc3cc1cc2

InChI 1/C20H15NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-7H,8-10H2,1H3

InChI_3D 1S/C20H15NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-7H,8-10H2,1H3

AuxInfo 1/0/N:20,1,2,3,4,5,6,17,19,18,7,9,10,8,11,13,14,15,12,16,21,22,23,24,25/rA:40cCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1d5;d6s7;s3;s2s9;d9;s8d10;s4;s5;s6d14;s11d13;s11;;;;s12s17s20;s13s18;s14s19;s15s19;s16s18;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s20;/rC:;-.5,-.866,0;-1.5,-2.5981,0;-2,-3.4641,0;1.5,.866,0;2.5,-.866,0;1,0,0;1.5,-.866,0;-.5,-2.5981,0;0,-1.7321,0;0,-3.4641,0;1,-1.7321,0;-1.5,-4.3301,0;2.5,.866,0;3,0,0;-.5,-4.3301,0;1,-3.4641,0;-1,-5.869,0;4.0827,1.2024,0;3.25,-2.5981,0;1.5,-2.5981,0;-1.809,-5.2812,0;3.1691,1.6092,0;3.9781,.2079,0;-.191,-5.2812,0;-.25,.433,0;-1,-.866,0;-1.75,-2.1651,0;-2.5,-3.4641,0;1.25,1.299,0;2.75,-1.299,0;1.4698,-3.6351,0;.9132,-3.9565,0;-.6654,-6.2405,0;-1.3346,-6.2405,0;4.2372,1.678,0;4.5718,1.0985,0;3.25,-2.0981,0;3.25,-3.0981,0;3.75,-2.5981,0;

Duplicates ChEBI17209

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17209.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17209.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17209.sdf

Formula	C₂₀H₁₅NO₄
MW	333.34
InChIKey	CIUHLXZTZWTVFL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	25
Number_Rings	6
Number_Bonds	45
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.04
logP	3.979
PSA	40.16
MR	96.697
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.41998
PM7_Total_Energy_ev	-4023.93224
PM7_Electronic_Energy_ev	-30283.03608
PM7_Dipole_Debye	1.39614
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.101
PM7_LUMO_Energy_ev	-0.895
PM7_COSMO_Area_square_ang	318.93
PM7_COSMO_Volue_cubic_ang	362.87
PM7_Electron_Affinity_ev	0.895
PM7_Ionization_Energy_ev	8.101
PM7_Energy_Gap_ev	7.206
PM7_Global_Hardness_ev	3.603
PM7_Global_Softness_ev	0.2775464890369137
PM7_Chemical_Potential_ev	-4.498
PM7_Electronigativity_ev	4.498
PM7_Back_Donation_Energy_ev	-0.90075
PM7_Electrophilicity_ev	2.807660838190397
OPENEYE_Name	(24~{S})-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0^{2,10}.0^{4,8}.0^{14,22}.0^{17,21}]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaene
SMILES	c1cc-2c(c3c1cc4c(c3)OCO4)N(Cc5c2ccc6c5OCO6)C
Canonical_SMILES	CN1Cc2c3OCOc3ccc2c2c1c1cc3OCOc3cc1cc2
InChI	1/C20H15NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-7H,8-10H2,1H3
InChI_3D	1S/C20H15NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-7H,8-10H2,1H3
AuxInfo	1/0/N:20,1,2,3,4,5,6,17,19,18,7,9,10,8,11,13,14,15,12,16,21,22,23,24,25/rA:40cCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1d5;d6s7;s3;s2s9;d9;s8d10;s4;s5;s6d14;s11d13;s11;;;;s12s17s20;s13s18;s14s19;s15s19;s16s18;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s20;/rC:;-.5,-.866,0;-1.5,-2.5981,0;-2,-3.4641,0;1.5,.866,0;2.5,-.866,0;1,0,0;1.5,-.866,0;-.5,-2.5981,0;0,-1.7321,0;0,-3.4641,0;1,-1.7321,0;-1.5,-4.3301,0;2.5,.866,0;3,0,0;-.5,-4.3301,0;1,-3.4641,0;-1,-5.869,0;4.0827,1.2024,0;3.25,-2.5981,0;1.5,-2.5981,0;-1.809,-5.2812,0;3.1691,1.6092,0;3.9781,.2079,0;-.191,-5.2812,0;-.25,.433,0;-1,-.866,0;-1.75,-2.1651,0;-2.5,-3.4641,0;1.25,1.299,0;2.75,-1.299,0;1.4698,-3.6351,0;.9132,-3.9565,0;-.6654,-6.2405,0;-1.3346,-6.2405,0;4.2372,1.678,0;4.5718,1.0985,0;3.25,-2.0981,0;3.25,-3.0981,0;3.75,-2.5981,0;
Duplicates	ChEBI17209
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17209.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17209.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17209.sdf