CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31662_s0_p7 (9650)

Formula C₁₇H₂₀NO₅

MW 318.35

InChIKey ZSTPNQLNQBRLQF-SISDTPMANA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 5

Number_Bonds 47

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.37

logP 0.8297

PSA 72.59

MR 85.1423

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.18208

PM7_Total_Energy_ev -4012.21501

PM7_Electronic_Energy_ev -31789.00059

PM7_Dipole_Debye 3.94165

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.979

PM7_LUMO_Energy_ev -3.713

PM7_COSMO_Area_square_ang 300.71

PM7_COSMO_Volue_cubic_ang 358.74

PM7_Electron_Affinity_ev 3.713

PM7_Ionization_Energy_ev 11.979

PM7_Energy_Gap_ev 8.266

PM7_Global_Hardness_ev 4.133

PM7_Global_Softness_ev 0.24195499637067505

PM7_Chemical_Potential_ev -7.846

PM7_Electronigativity_ev 7.846

PM7_Back_Donation_Energy_ev -1.03325

PM7_Electrophilicity_ev 7.447340430679893

OPENEYE_Name (1~{R},11~{R},12~{R},13~{S},15~{S},18~{R})-15-methoxy-5,7-dioxa-12-azoniapentacyclo[10.5.2.0^{1,13}.0^{2,10}.0^{4,8}]nonadeca-2,4(8),9,16-tetraene-11,18-diol

SMILES c1c2c(cc3c1OCO3)C45C=CC(CC4[NH+](C2O)CC5O)OC

Canonical_SMILES CO[C@@H]1C=C[C@@]23[C@H](C1)[N@@H+](C[C@@H]2O)[C@@H](c1c3cc2OCOc2c1)O

InChI 1/C17H19NO5/c1-21-9-2-3-17-11-6-13-12(22-8-23-13)5-10(11)16(20)18(7-15(17)19)14(17)4-9/h2-3,5-6,9,14-16,19-20H,4,7-8H2,1H3/p+1/fC17H20NO5/h18H/q+1

InChI_3D 1S/C17H19NO5/c1-21-9-2-3-17-11-6-13-12(22-8-23-13)5-10(11)16(20)18(7-15(17)19)14(17)4-9/h2-3,5-6,9,14-16,19-20H,4,7-8H2,1H3/p+1/t9-,14+,15+,16-,17-/m1/s1

AuxInfo 1/1/N:17,7,8,9,1,2,10,11,13,3,4,5,6,14,15,12,16,18,22,21,23,19,20/F:m/rA:43cCCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;;;;s3;s7s9;s9;s10;s4s8s14s15;;s10s12s14;s5s11;s6s11;s12;s15;s13s17;s1;s2;s7;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s17;s17;s17;s21;s22;s18;/rC:;1,-1.7321,0;-.5,-.866,0;0,-1.7321,0;1,0,0;1.5,-.866,0;-.5,-.866,0;0,-1.7321,0;-2,-1.7321,0;-2.9781,-1.94,0;2.5827,.3364,0;-1.5,-.866,0;-1.5,-.866,0;-1.5,-2.5981,0;-3.0827,-2.9345,0;-.5,-2.5981,0;-3.3794,-.182,0;-2,-1.7321,0;1.6691,.7431,0;2.4781,-.6581,0;-2.4397,-.524,0;-3.3917,-3.8855,0;-2.4397,-.524,0;-.25,.433,0;1.25,-2.1651,0;-.25,-.433,0;.5,-1.7321,0;-2.383,-2.0534,0;-2.383,-1.4107,0;-3.4781,-1.94,0;-3.0304,-1.4427,0;2.7372,.8119,0;3.0717,.2325,0;-1.4132,-.3736,0;-1.4132,-.3736,0;-1.75,-3.0311,0;-3.5717,-2.8305,0;-3.2084,.2879,0;-3.5504,-.6518,0;-3.8492,-.011,0;-2.5265,-.0316,0;-3.0571,-4.2571,0;-2.2939,-1.3275,0;

Duplicates ChEBI31662_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31662_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31662_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31662_s0_p7.sdf

Formula	C₁₇H₂₀NO₅
MW	318.35
InChIKey	ZSTPNQLNQBRLQF-SISDTPMANA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	5
Number_Bonds	47
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.37
logP	0.8297
PSA	72.59
MR	85.1423
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.18208
PM7_Total_Energy_ev	-4012.21501
PM7_Electronic_Energy_ev	-31789.00059
PM7_Dipole_Debye	3.94165
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.979
PM7_LUMO_Energy_ev	-3.713
PM7_COSMO_Area_square_ang	300.71
PM7_COSMO_Volue_cubic_ang	358.74
PM7_Electron_Affinity_ev	3.713
PM7_Ionization_Energy_ev	11.979
PM7_Energy_Gap_ev	8.266
PM7_Global_Hardness_ev	4.133
PM7_Global_Softness_ev	0.24195499637067505
PM7_Chemical_Potential_ev	-7.846
PM7_Electronigativity_ev	7.846
PM7_Back_Donation_Energy_ev	-1.03325
PM7_Electrophilicity_ev	7.447340430679893
OPENEYE_Name	(1~{R},11~{R},12~{R},13~{S},15~{S},18~{R})-15-methoxy-5,7-dioxa-12-azoniapentacyclo[10.5.2.0^{1,13}.0^{2,10}.0^{4,8}]nonadeca-2,4(8),9,16-tetraene-11,18-diol
SMILES	c1c2c(cc3c1OCO3)C45C=CC(CC4[NH+](C2O)CC5O)OC
Canonical_SMILES	CO[C@@H]1C=C[C@@]23[C@H](C1)[N@@H+](C[C@@H]2O)[C@@H](c1c3cc2OCOc2c1)O
InChI	1/C17H19NO5/c1-21-9-2-3-17-11-6-13-12(22-8-23-13)5-10(11)16(20)18(7-15(17)19)14(17)4-9/h2-3,5-6,9,14-16,19-20H,4,7-8H2,1H3/p+1/fC17H20NO5/h18H/q+1
InChI_3D	1S/C17H19NO5/c1-21-9-2-3-17-11-6-13-12(22-8-23-13)5-10(11)16(20)18(7-15(17)19)14(17)4-9/h2-3,5-6,9,14-16,19-20H,4,7-8H2,1H3/p+1/t9-,14+,15+,16-,17-/m1/s1
AuxInfo	1/1/N:17,7,8,9,1,2,10,11,13,3,4,5,6,14,15,12,16,18,22,21,23,19,20/F:m/rA:43cCCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;;;;s3;s7s9;s9;s10;s4s8s14s15;;s10s12s14;s5s11;s6s11;s12;s15;s13s17;s1;s2;s7;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s17;s17;s17;s21;s22;s18;/rC:;1,-1.7321,0;-.5,-.866,0;0,-1.7321,0;1,0,0;1.5,-.866,0;-.5,-.866,0;0,-1.7321,0;-2,-1.7321,0;-2.9781,-1.94,0;2.5827,.3364,0;-1.5,-.866,0;-1.5,-.866,0;-1.5,-2.5981,0;-3.0827,-2.9345,0;-.5,-2.5981,0;-3.3794,-.182,0;-2,-1.7321,0;1.6691,.7431,0;2.4781,-.6581,0;-2.4397,-.524,0;-3.3917,-3.8855,0;-2.4397,-.524,0;-.25,.433,0;1.25,-2.1651,0;-.25,-.433,0;.5,-1.7321,0;-2.383,-2.0534,0;-2.383,-1.4107,0;-3.4781,-1.94,0;-3.0304,-1.4427,0;2.7372,.8119,0;3.0717,.2325,0;-1.4132,-.3736,0;-1.4132,-.3736,0;-1.75,-3.0311,0;-3.5717,-2.8305,0;-3.2084,.2879,0;-3.5504,-.6518,0;-3.8492,-.011,0;-2.5265,-.0316,0;-3.0571,-4.2571,0;-2.2939,-1.3275,0;
Duplicates	ChEBI31662_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31662_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31662_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31662_s0_p7.sdf