CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31920_p7 (9904)

Formula C₁₅H₁₈NO₃

MW 260.31

InChIKey UAJBMQOTHJIJOI-CHHHBNDONA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.61

logP 1.7481

PSA 66.3

MR 75.6392

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 74.89797

PM7_Total_Energy_ev -3149.93391

PM7_Electronic_Energy_ev -23268.87996

PM7_Dipole_Debye 14.52491

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.688

PM7_LUMO_Energy_ev -3.826

PM7_COSMO_Area_square_ang 259.93

PM7_COSMO_Volue_cubic_ang 302.4

PM7_Electron_Affinity_ev 3.826

PM7_Ionization_Energy_ev 11.688

PM7_Energy_Gap_ev 7.862

PM7_Global_Hardness_ev 3.931

PM7_Global_Softness_ev 0.2543881963876876

PM7_Chemical_Potential_ev -7.757

PM7_Electronigativity_ev 7.757

PM7_Back_Donation_Energy_ev -0.98275

PM7_Electrophilicity_ev 7.653402314932587

OPENEYE_Name (1~{S},12~{S},14~{R})-11-oxa-4-azoniatetracyclo[8.6.1.0^{1,12}.0^{6,17}]heptadeca-6(17),7,9,15-tetraene-9,14-diol

SMILES c1cc(c2c3c1C[NH2+]CCC34C=CC(CC4O2)O)O

Canonical_SMILES O[C@H]1C=C[C@@]23[C@H](C1)Oc1c3c(C[NH2+]CC2)ccc1O

InChI 1/C15H17NO3/c17-10-3-4-15-5-6-16-8-9-1-2-11(18)14(13(9)15)19-12(15)7-10/h1-4,10,12,16-18H,5-8H2/p+1/fC15H18NO3/h16H/q+1

InChI_3D 1S/C15H17NO3/c17-10-3-4-15-5-6-16-8-9-1-2-11(18)14(13(9)15)19-12(15)7-10/h1-4,10,12,16-18H,5-8H2/p+1/t10-,12-,15-/m0/s1

AuxInfo 1/1/N:1,2,7,8,10,12,11,9,3,13,6,14,4,5,15,16,19,18,17/F:m/rA:37cCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;d7;s3;;;s10;s7s11;s11;s4s8s10s14;s9s12;s5s14;s6;s13;s1;s2;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s16;s18;s19;s16;/rC:;-.5,-.866,0;1,0,0;1.5,-.866,0;1,-1.7321,0;0,-1.7321,0;4.1975,-.7313,0;3.2612,-.38,0;1.3653,.9309,0;3.2219,-.3349,0;3.5889,-2.3529,0;3.1472,.6623,0;4.3613,-1.7178,0;2.6526,-2.0016,0;2.4888,-1.0151,0;2.3209,1.2256,0;1.7651,-2.4622,0;-.5,-2.5981,0;5.3044,-1.3852,0;-.25,.433,0;-1,-.866,0;4.5837,-.4138,0;3.1793,.1133,0;.8709,1.0054,0;1.328,1.4295,0;3.6997,-.1875,0;3.4719,-.7679,0;3.9687,-2.6781,0;3.3346,-2.7834,0;3.3298,1.1277,0;3.6416,.5878,0;4.607,-2.1533,0;3.0389,-1.684,0;2.0709,1.6586,0;-.25,-3.0311,0;5.6842,-1.7104,0;2.6874,1.5657,0;

Duplicates ChEBI31920_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31920_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31920_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31920_p7.sdf

Formula	C₁₅H₁₈NO₃
MW	260.31
InChIKey	UAJBMQOTHJIJOI-CHHHBNDONA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.61
logP	1.7481
PSA	66.3
MR	75.6392
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	74.89797
PM7_Total_Energy_ev	-3149.93391
PM7_Electronic_Energy_ev	-23268.87996
PM7_Dipole_Debye	14.52491
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.688
PM7_LUMO_Energy_ev	-3.826
PM7_COSMO_Area_square_ang	259.93
PM7_COSMO_Volue_cubic_ang	302.4
PM7_Electron_Affinity_ev	3.826
PM7_Ionization_Energy_ev	11.688
PM7_Energy_Gap_ev	7.862
PM7_Global_Hardness_ev	3.931
PM7_Global_Softness_ev	0.2543881963876876
PM7_Chemical_Potential_ev	-7.757
PM7_Electronigativity_ev	7.757
PM7_Back_Donation_Energy_ev	-0.98275
PM7_Electrophilicity_ev	7.653402314932587
OPENEYE_Name	(1~{S},12~{S},14~{R})-11-oxa-4-azoniatetracyclo[8.6.1.0^{1,12}.0^{6,17}]heptadeca-6(17),7,9,15-tetraene-9,14-diol
SMILES	c1cc(c2c3c1C[NH2+]CCC34C=CC(CC4O2)O)O
Canonical_SMILES	O[C@H]1C=C[C@@]23[C@H](C1)Oc1c3c(C[NH2+]CC2)ccc1O
InChI	1/C15H17NO3/c17-10-3-4-15-5-6-16-8-9-1-2-11(18)14(13(9)15)19-12(15)7-10/h1-4,10,12,16-18H,5-8H2/p+1/fC15H18NO3/h16H/q+1
InChI_3D	1S/C15H17NO3/c17-10-3-4-15-5-6-16-8-9-1-2-11(18)14(13(9)15)19-12(15)7-10/h1-4,10,12,16-18H,5-8H2/p+1/t10-,12-,15-/m0/s1
AuxInfo	1/1/N:1,2,7,8,10,12,11,9,3,13,6,14,4,5,15,16,19,18,17/F:m/rA:37cCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;d7;s3;;;s10;s7s11;s11;s4s8s10s14;s9s12;s5s14;s6;s13;s1;s2;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s16;s18;s19;s16;/rC:;-.5,-.866,0;1,0,0;1.5,-.866,0;1,-1.7321,0;0,-1.7321,0;4.1975,-.7313,0;3.2612,-.38,0;1.3653,.9309,0;3.2219,-.3349,0;3.5889,-2.3529,0;3.1472,.6623,0;4.3613,-1.7178,0;2.6526,-2.0016,0;2.4888,-1.0151,0;2.3209,1.2256,0;1.7651,-2.4622,0;-.5,-2.5981,0;5.3044,-1.3852,0;-.25,.433,0;-1,-.866,0;4.5837,-.4138,0;3.1793,.1133,0;.8709,1.0054,0;1.328,1.4295,0;3.6997,-.1875,0;3.4719,-.7679,0;3.9687,-2.6781,0;3.3346,-2.7834,0;3.3298,1.1277,0;3.6416,.5878,0;4.607,-2.1533,0;3.0389,-1.684,0;2.0709,1.6586,0;-.25,-3.0311,0;5.6842,-1.7104,0;2.6874,1.5657,0;
Duplicates	ChEBI31920_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31920_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31920_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31920_p7.sdf