CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI444 (127)

Formula C₂₀H₂₀NO₄

MW 338.38

InChIKey GBUUKFRQPCPYPW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 6

Number_Bonds 50

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 1

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 2.94

logP 2.9029

PSA 36.92

MR 96.014

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 71.07054

PM7_Total_Energy_ev -4085.66542

PM7_Electronic_Energy_ev -32555.67641

PM7_Dipole_Debye 4.93169

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.724

PM7_LUMO_Energy_ev -3.64

PM7_COSMO_Area_square_ang 324.58

PM7_COSMO_Volue_cubic_ang 381.23

PM7_Electron_Affinity_ev 3.64

PM7_Ionization_Energy_ev 11.724

PM7_Energy_Gap_ev 8.084

PM7_Global_Hardness_ev 4.042

PM7_Global_Softness_ev 0.24740227610094012

PM7_Chemical_Potential_ev -7.682

PM7_Electronigativity_ev 7.682

PM7_Back_Donation_Energy_ev -1.0105

PM7_Electrophilicity_ev 7.299990598713508

OPENEYE_Name (1~{S},13~{S})-13-methyl-5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.0^{2,10}.0^{4,8}.0^{15,23}.0^{16,20}]tetracosa-2,4(8),9,15(23),16(20),21-hexaene

SMILES c1cc2c(c3c1CC4c5cc6c(cc5CC[N+]4(C3)C)OCO6)OCO2

Canonical_SMILES C[N@+]12CCc3c([C@@H]2Cc2c(C1)c1OCOc1cc2)cc1c(c3)OCO1

InChI 1/C20H20NO4/c1-21-5-4-13-7-18-19(24-10-23-18)8-14(13)16(21)6-12-2-3-17-20(15(12)9-21)25-11-22-17/h2-3,7-8,16H,4-6,9-11H2,1H3/q+1

InChI_3D 1S/C20H20NO4/c1-21-5-4-13-7-18-19(24-10-23-18)8-14(13)16(21)6-12-2-3-17-20(15(12)9-21)25-11-22-17/h2-3,7-8,16H,4-6,9-11H2,1H3/q+1/t16-,21-/m0/s1

AuxInfo 1/0/N:20,1,2,14,16,13,3,4,15,18,17,5,6,7,8,19,9,10,11,12,21,22,23,24,25/CRV:21+1/rA:45cCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d4s6;d5;s2;s3;s4d10;s8d9;s5;s6;s8;s14;;;s7s13;;s15s16s19s20;s9s17;s10s18;s11s18;s12s17;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;/rC:;-.5,.866,0;4.5,-2.5981,0;2.5,-2.5981,0;1,0,0;4,-1.7321,0;3,-1.7321,0;1.5,.866,0;0,1.7321,0;4,-3.4641,0;3,-3.4641,0;1,1.7321,0;1.5,-.866,0;4.5,-.866,0;2.5,.866,0;4,0,0;.5,3.2709,0;3.5,-5.0029,0;2.5,-.866,0;2,0,0;3,0,0;-.309,2.6831,0;4.309,-4.4152,0;2.691,-4.4152,0;1.309,2.6831,0;-.25,-.433,0;-1,.866,0;5,-2.5981,0;2,-2.5981,0;1.5868,-1.3584,0;1.0302,-1.037,0;4.883,-.5446,0;4.883,-1.1874,0;2.4132,1.3584,0;2.9698,1.037,0;3.9132,.4924,0;4.4698,.171,0;.1654,3.6425,0;.8346,3.6425,0;3.8346,-5.3745,0;3.1654,-5.3745,0;3,-.866,0;2,-.5,0;2,.5,0;1.5,0,0;

Duplicates ChEBI444

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI444.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI444.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI444.sdf

Formula	C₂₀H₂₀NO₄
MW	338.38
InChIKey	GBUUKFRQPCPYPW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	6
Number_Bonds	50
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	1
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	2.94
logP	2.9029
PSA	36.92
MR	96.014
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	71.07054
PM7_Total_Energy_ev	-4085.66542
PM7_Electronic_Energy_ev	-32555.67641
PM7_Dipole_Debye	4.93169
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.724
PM7_LUMO_Energy_ev	-3.64
PM7_COSMO_Area_square_ang	324.58
PM7_COSMO_Volue_cubic_ang	381.23
PM7_Electron_Affinity_ev	3.64
PM7_Ionization_Energy_ev	11.724
PM7_Energy_Gap_ev	8.084
PM7_Global_Hardness_ev	4.042
PM7_Global_Softness_ev	0.24740227610094012
PM7_Chemical_Potential_ev	-7.682
PM7_Electronigativity_ev	7.682
PM7_Back_Donation_Energy_ev	-1.0105
PM7_Electrophilicity_ev	7.299990598713508
OPENEYE_Name	(1~{S},13~{S})-13-methyl-5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.0^{2,10}.0^{4,8}.0^{15,23}.0^{16,20}]tetracosa-2,4(8),9,15(23),16(20),21-hexaene
SMILES	c1cc2c(c3c1CC4c5cc6c(cc5CC[N+]4(C3)C)OCO6)OCO2
Canonical_SMILES	C[N@+]12CCc3c([C@@H]2Cc2c(C1)c1OCOc1cc2)cc1c(c3)OCO1
InChI	1/C20H20NO4/c1-21-5-4-13-7-18-19(24-10-23-18)8-14(13)16(21)6-12-2-3-17-20(15(12)9-21)25-11-22-17/h2-3,7-8,16H,4-6,9-11H2,1H3/q+1
InChI_3D	1S/C20H20NO4/c1-21-5-4-13-7-18-19(24-10-23-18)8-14(13)16(21)6-12-2-3-17-20(15(12)9-21)25-11-22-17/h2-3,7-8,16H,4-6,9-11H2,1H3/q+1/t16-,21-/m0/s1
AuxInfo	1/0/N:20,1,2,14,16,13,3,4,15,18,17,5,6,7,8,19,9,10,11,12,21,22,23,24,25/CRV:21+1/rA:45cCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d4s6;d5;s2;s3;s4d10;s8d9;s5;s6;s8;s14;;;s7s13;;s15s16s19s20;s9s17;s10s18;s11s18;s12s17;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;/rC:;-.5,.866,0;4.5,-2.5981,0;2.5,-2.5981,0;1,0,0;4,-1.7321,0;3,-1.7321,0;1.5,.866,0;0,1.7321,0;4,-3.4641,0;3,-3.4641,0;1,1.7321,0;1.5,-.866,0;4.5,-.866,0;2.5,.866,0;4,0,0;.5,3.2709,0;3.5,-5.0029,0;2.5,-.866,0;2,0,0;3,0,0;-.309,2.6831,0;4.309,-4.4152,0;2.691,-4.4152,0;1.309,2.6831,0;-.25,-.433,0;-1,.866,0;5,-2.5981,0;2,-2.5981,0;1.5868,-1.3584,0;1.0302,-1.037,0;4.883,-.5446,0;4.883,-1.1874,0;2.4132,1.3584,0;2.9698,1.037,0;3.9132,.4924,0;4.4698,.171,0;.1654,3.6425,0;.8346,3.6425,0;3.8346,-5.3745,0;3.1654,-5.3745,0;3,-.866,0;2,-.5,0;2,.5,0;1.5,0,0;
Duplicates	ChEBI444
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI444.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI444.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI444.sdf