CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31389_p7 (9370)

Formula C₂₀H₂₀NO₅

MW 354.38

InChIKey GHKISGDRQRSCII-RQLPAUQGNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 6

Number_Bonds 51

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 6

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.95

logP 2.4834

PSA 61.59

MR 97.0815

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.28891

PM7_Total_Energy_ev -4381.16237

PM7_Electronic_Energy_ev -35510.77807

PM7_Dipole_Debye 3.08761

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.725

PM7_LUMO_Energy_ev -3.593

PM7_COSMO_Area_square_ang 331.81

PM7_COSMO_Volue_cubic_ang 391.77

PM7_Electron_Affinity_ev 3.593

PM7_Ionization_Energy_ev 11.725

PM7_Energy_Gap_ev 8.132

PM7_Global_Hardness_ev 4.066

PM7_Global_Softness_ev 0.24594195769798327

PM7_Chemical_Potential_ev -7.659

PM7_Electronigativity_ev 7.659

PM7_Back_Donation_Energy_ev -1.0165

PM7_Electrophilicity_ev 7.213512174126906

OPENEYE_Name (1~{S},12~{S},13~{R},24~{R})-24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.0^{2,10}.0^{4,8}.0^{14,22}.0^{17,21}]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-12-ol

SMILES c1cc2c(c3c1C4C(c5cc6c(cc5CC4O)OCO6)[NH+](C3)C)OCO2

Canonical_SMILES C[N@@H+]1Cc2c([C@@H]3[C@H]1c1cc4OCOc4cc1C[C@@H]3O)ccc1c2OCO1

InChI 1/C20H19NO5/c1-21-7-13-11(2-3-15-20(13)26-9-23-15)18-14(22)4-10-5-16-17(25-8-24-16)6-12(10)19(18)21/h2-3,5-6,14,18-19,22H,4,7-9H2,1H3/p+1/fC20H20NO5/h21H/q+1

InChI_3D 1S/C20H19NO5/c1-21-7-13-11(2-3-15-20(13)26-9-23-15)18-14(22)4-10-5-16-17(25-8-24-16)6-12(10)19(18)21/h2-3,5-6,14,18-19,22H,4,7-9H2,1H3/p+1/t14-,18-,19+/m0/s1

AuxInfo 1/1/N:20,1,2,13,3,4,14,16,15,6,5,7,8,19,9,10,11,17,18,12,21,26,22,23,24,25/F:m/rA:46cCCCCCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d4s6;d5;s2;s3;s4d10;s8d9;s6;s8;;;s5;s7s17;s13s17;;s14s18s20;s9s15;s10s16;s11s16;s12s15;s19;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s20;s26;s21;/rC:;-.5,-.866,0;3,3.4641,0;4,1.7321,0;1,0,0;2.5,2.5981,0;3,1.7321,0;1.5,-.866,0;0,-1.7321,0;4,3.4641,0;4.5,2.5981,0;1,-1.7321,0;1.5,2.5981,0;2.5,-.866,0;.5,-3.2709,0;5.5827,3.8005,0;1.5,.866,0;2.5,.866,0;1,1.732,0;3.766,.6428,0;3,0,0;-.309,-2.6831,0;4.6691,4.2072,0;5.4781,2.806,0;1.309,-2.6831,0;-.3406,2.8569,0;-.25,.433,0;-1,-.866,0;2.75,3.8971,0;4.25,1.299,0;1.0302,2.7691,0;1.5868,3.0905,0;2.9698,-1.037,0;2.4132,-1.3584,0;.8346,-3.6425,0;.1654,-3.6425,0;5.7372,4.276,0;6.0717,3.6966,0;1.75,.433,0;2.25,1.299,0;.617,1.4107,0;3.4447,1.0258,0;4.1491,.9642,0;4.0874,.2598,0;-.8104,2.6859,0;3.383,-.3214,0;

Duplicates ChEBI31389_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31389_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31389_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31389_p7.sdf

Formula	C₂₀H₂₀NO₅
MW	354.38
InChIKey	GHKISGDRQRSCII-RQLPAUQGNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	6
Number_Bonds	51
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	6
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.95
logP	2.4834
PSA	61.59
MR	97.0815
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.28891
PM7_Total_Energy_ev	-4381.16237
PM7_Electronic_Energy_ev	-35510.77807
PM7_Dipole_Debye	3.08761
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.725
PM7_LUMO_Energy_ev	-3.593
PM7_COSMO_Area_square_ang	331.81
PM7_COSMO_Volue_cubic_ang	391.77
PM7_Electron_Affinity_ev	3.593
PM7_Ionization_Energy_ev	11.725
PM7_Energy_Gap_ev	8.132
PM7_Global_Hardness_ev	4.066
PM7_Global_Softness_ev	0.24594195769798327
PM7_Chemical_Potential_ev	-7.659
PM7_Electronigativity_ev	7.659
PM7_Back_Donation_Energy_ev	-1.0165
PM7_Electrophilicity_ev	7.213512174126906
OPENEYE_Name	(1~{S},12~{S},13~{R},24~{R})-24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.0^{2,10}.0^{4,8}.0^{14,22}.0^{17,21}]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-12-ol
SMILES	c1cc2c(c3c1C4C(c5cc6c(cc5CC4O)OCO6)[NH+](C3)C)OCO2
Canonical_SMILES	C[N@@H+]1Cc2c([C@@H]3[C@H]1c1cc4OCOc4cc1C[C@@H]3O)ccc1c2OCO1
InChI	1/C20H19NO5/c1-21-7-13-11(2-3-15-20(13)26-9-23-15)18-14(22)4-10-5-16-17(25-8-24-16)6-12(10)19(18)21/h2-3,5-6,14,18-19,22H,4,7-9H2,1H3/p+1/fC20H20NO5/h21H/q+1
InChI_3D	1S/C20H19NO5/c1-21-7-13-11(2-3-15-20(13)26-9-23-15)18-14(22)4-10-5-16-17(25-8-24-16)6-12(10)19(18)21/h2-3,5-6,14,18-19,22H,4,7-9H2,1H3/p+1/t14-,18-,19+/m0/s1
AuxInfo	1/1/N:20,1,2,13,3,4,14,16,15,6,5,7,8,19,9,10,11,17,18,12,21,26,22,23,24,25/F:m/rA:46cCCCCCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d4s6;d5;s2;s3;s4d10;s8d9;s6;s8;;;s5;s7s17;s13s17;;s14s18s20;s9s15;s10s16;s11s16;s12s15;s19;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s20;s26;s21;/rC:;-.5,-.866,0;3,3.4641,0;4,1.7321,0;1,0,0;2.5,2.5981,0;3,1.7321,0;1.5,-.866,0;0,-1.7321,0;4,3.4641,0;4.5,2.5981,0;1,-1.7321,0;1.5,2.5981,0;2.5,-.866,0;.5,-3.2709,0;5.5827,3.8005,0;1.5,.866,0;2.5,.866,0;1,1.732,0;3.766,.6428,0;3,0,0;-.309,-2.6831,0;4.6691,4.2072,0;5.4781,2.806,0;1.309,-2.6831,0;-.3406,2.8569,0;-.25,.433,0;-1,-.866,0;2.75,3.8971,0;4.25,1.299,0;1.0302,2.7691,0;1.5868,3.0905,0;2.9698,-1.037,0;2.4132,-1.3584,0;.8346,-3.6425,0;.1654,-3.6425,0;5.7372,4.276,0;6.0717,3.6966,0;1.75,.433,0;2.25,1.299,0;.617,1.4107,0;3.4447,1.0258,0;4.1491,.9642,0;4.0874,.2598,0;-.8104,2.6859,0;3.383,-.3214,0;
Duplicates	ChEBI31389_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31389_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31389_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31389_p7.sdf