CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31895_p7 (9876)

Formula C₁₆H₁₈NO₄

MW 288.32

InChIKey SZJIAQIHDKIFGC-VPIBRHNBNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 5

Number_Bonds 43

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.17

logP 0.9007

PSA 63.36

MR 79.3673

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.64901

PM7_Total_Energy_ev -3567.93418

PM7_Electronic_Energy_ev -26195.30535

PM7_Dipole_Debye 4.52321

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.806

PM7_LUMO_Energy_ev -3.681

PM7_COSMO_Area_square_ang 283.52

PM7_COSMO_Volue_cubic_ang 325.75

PM7_Electron_Affinity_ev 3.681

PM7_Ionization_Energy_ev 11.806

PM7_Energy_Gap_ev 8.125

PM7_Global_Hardness_ev 4.0625

PM7_Global_Softness_ev 0.24615384615384617

PM7_Chemical_Potential_ev -7.7435

PM7_Electronigativity_ev 7.7435

PM7_Back_Donation_Energy_ev -1.015625

PM7_Electrophilicity_ev 7.379912892307693

OPENEYE_Name (1~{S},12~{R},13~{R},14~{S},15~{S})-5,7-dioxa-12-azoniapentacyclo[10.6.1.0^{2,10}.0^{4,8}.0^{13,18}]nonadeca-2,4(8),9,17-tetraene-14,15-diol

SMILES c1c2c(cc3c1OCO3)C4C5=CCC(C(C5[NH+](C2)C4)O)O

Canonical_SMILES O[C@H]1CC=C2[C@H]([C@@H]1O)[N@H+]1Cc3c([C@@H]2C1)cc1c(c3)OCO1

InChI 1/C16H17NO4/c18-12-2-1-9-11-6-17(15(9)16(12)19)5-8-3-13-14(4-10(8)11)21-7-20-13/h1,3-4,11-12,15-16,18-19H,2,5-7H2/p+1/fC16H18NO4/h17H/q+1

InChI_3D 1S/C16H17NO4/c18-12-2-1-9-11-6-17(15(9)16(12)19)5-8-3-13-14(4-10(8)11)21-7-20-13/h1,3-4,11-12,15-16,18-19H,2,5-7H2/p+1/t11-,12+,15-,16-/m1/s1

AuxInfo 1/1/N:7,10,1,2,9,11,12,3,8,4,13,15,5,6,14,16,17,20,21,18,19/F:m/rA:39cCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;s3;s7;;;s4s8s11;s8;s10;s14s15;s9s11s14;s5s12;s6s12;s15;s16;s1;s2;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s20;s21;s17;/rC:;1,-1.7321,0;-.5,-.866,0;0,-1.7321,0;1,0,0;1.5,-.866,0;.6133,-3.9249,0;.4397,-2.9401,0;6.3118,-5.635,0;1.553,-4.2669,0;4.8118,-6.501,0;2.5827,.3364,0;-.5,-2.5981,0;4.3721,-5.293,0;2.4927,-4.6089,0;3.4324,-4.951,0;5.3118,-5.635,0;1.6691,.7431,0;2.4781,-.6581,0;3.0913,-2.9645,0;3.0904,-5.8907,0;-.25,.433,0;1.25,-2.1651,0;.2303,-4.2463,0;6.225,-5.1426,0;6.7816,-5.464,0;1.724,-3.7971,0;1.382,-4.7368,0;4.4288,-6.8224,0;4.4288,-6.1796,0;2.7372,.8119,0;3.0717,.2325,0;-.5868,-3.0905,0;4.5431,-4.8231,0;2.3217,-5.0788,0;3.6034,-4.4811,0;2.7699,-2.5815,0;3.4118,-6.2737,0;5.3986,-5.1426,0;

Duplicates ChEBI31895_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31895_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31895_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31895_p7.sdf

Formula	C₁₆H₁₈NO₄
MW	288.32
InChIKey	SZJIAQIHDKIFGC-VPIBRHNBNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	5
Number_Bonds	43
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.17
logP	0.9007
PSA	63.36
MR	79.3673
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.64901
PM7_Total_Energy_ev	-3567.93418
PM7_Electronic_Energy_ev	-26195.30535
PM7_Dipole_Debye	4.52321
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.806
PM7_LUMO_Energy_ev	-3.681
PM7_COSMO_Area_square_ang	283.52
PM7_COSMO_Volue_cubic_ang	325.75
PM7_Electron_Affinity_ev	3.681
PM7_Ionization_Energy_ev	11.806
PM7_Energy_Gap_ev	8.125
PM7_Global_Hardness_ev	4.0625
PM7_Global_Softness_ev	0.24615384615384617
PM7_Chemical_Potential_ev	-7.7435
PM7_Electronigativity_ev	7.7435
PM7_Back_Donation_Energy_ev	-1.015625
PM7_Electrophilicity_ev	7.379912892307693
OPENEYE_Name	(1~{S},12~{R},13~{R},14~{S},15~{S})-5,7-dioxa-12-azoniapentacyclo[10.6.1.0^{2,10}.0^{4,8}.0^{13,18}]nonadeca-2,4(8),9,17-tetraene-14,15-diol
SMILES	c1c2c(cc3c1OCO3)C4C5=CCC(C(C5[NH+](C2)C4)O)O
Canonical_SMILES	O[C@H]1CC=C2[C@H]([C@@H]1O)[N@H+]1Cc3c([C@@H]2C1)cc1c(c3)OCO1
InChI	1/C16H17NO4/c18-12-2-1-9-11-6-17(15(9)16(12)19)5-8-3-13-14(4-10(8)11)21-7-20-13/h1,3-4,11-12,15-16,18-19H,2,5-7H2/p+1/fC16H18NO4/h17H/q+1
InChI_3D	1S/C16H17NO4/c18-12-2-1-9-11-6-17(15(9)16(12)19)5-8-3-13-14(4-10(8)11)21-7-20-13/h1,3-4,11-12,15-16,18-19H,2,5-7H2/p+1/t11-,12+,15-,16-/m1/s1
AuxInfo	1/1/N:7,10,1,2,9,11,12,3,8,4,13,15,5,6,14,16,17,20,21,18,19/F:m/rA:39cCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;s3;s7;;;s4s8s11;s8;s10;s14s15;s9s11s14;s5s12;s6s12;s15;s16;s1;s2;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s20;s21;s17;/rC:;1,-1.7321,0;-.5,-.866,0;0,-1.7321,0;1,0,0;1.5,-.866,0;.6133,-3.9249,0;.4397,-2.9401,0;6.3118,-5.635,0;1.553,-4.2669,0;4.8118,-6.501,0;2.5827,.3364,0;-.5,-2.5981,0;4.3721,-5.293,0;2.4927,-4.6089,0;3.4324,-4.951,0;5.3118,-5.635,0;1.6691,.7431,0;2.4781,-.6581,0;3.0913,-2.9645,0;3.0904,-5.8907,0;-.25,.433,0;1.25,-2.1651,0;.2303,-4.2463,0;6.225,-5.1426,0;6.7816,-5.464,0;1.724,-3.7971,0;1.382,-4.7368,0;4.4288,-6.8224,0;4.4288,-6.1796,0;2.7372,.8119,0;3.0717,.2325,0;-.5868,-3.0905,0;4.5431,-4.8231,0;2.3217,-5.0788,0;3.6034,-4.4811,0;2.7699,-2.5815,0;3.4118,-6.2737,0;5.3986,-5.1426,0;
Duplicates	ChEBI31895_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31895_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31895_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31895_p7.sdf