CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32074_p0 (10014)

Formula C₁₆H₁₉NO₄

MW 289.33

InChIKey CKAHWDNDUGDSLE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.71

logP 0.672

PSA 73.16

MR 80.8566

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.66902

PM7_Total_Energy_ev -3588.03975

PM7_Electronic_Energy_ev -26517.56126

PM7_Dipole_Debye 1.31116

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.451

PM7_LUMO_Energy_ev 0.094

PM7_COSMO_Area_square_ang 291.31

PM7_COSMO_Volue_cubic_ang 332.68

PM7_Electron_Affinity_ev -0.094

PM7_Ionization_Energy_ev 8.451

PM7_Energy_Gap_ev 8.545

PM7_Global_Hardness_ev 4.2725

PM7_Global_Softness_ev 0.23405500292568754

PM7_Chemical_Potential_ev -4.1785

PM7_Electronigativity_ev 4.1785

PM7_Back_Donation_Energy_ev -1.068125

PM7_Electrophilicity_ev 2.0432840550029256

OPENEYE_Name (1~{S},9~{R},14~{S},15~{S},16~{S})-5-methoxy-9-azatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-2,4,6,12-tetraene-4,14,15-triol

SMILES c1c2c(cc(c1OC)O)C3C4C(=CC(C3O)O)CCN4C2

Canonical_SMILES COc1cc2CN3CCC4=C[C@@H]([C@H]([C@@H](c2cc1O)[C@H]34)O)O

InChI 1/C16H19NO4/c1-21-13-5-9-7-17-3-2-8-4-12(19)16(20)14(15(8)17)10(9)6-11(13)18/h4-6,12,14-16,18-20H,2-3,7H2,1H3

InChI_3D 1S/C16H19NO4/c1-21-13-5-9-7-17-3-2-8-4-12(19)16(20)14(15(8)17)10(9)6-11(13)18/h4-6,12,14-16,18-20H,2-3,7H2,1H3/t12-,14-,15+,16+/m0/s1

AuxInfo 1/0/N:16,10,11,7,1,2,9,8,3,4,5,13,6,12,14,15,17,18,19,20,21/rA:40cCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s2;s1d5;;d7;s3;s8;s10;s4;s7;s8s12;s12s13;;s9s11s14;s5;s13;s15;s6s16;s1;s2;s7;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s16;s16;s18;s19;s20;/rC:.8866,-.5084,0;.8866,1.5462,0;1.7746,0,0;1.7733,1.0273,0;0,1.0273,0;;4.4538,2.5485,0;4.4381,1.5218,0;2.66,-.5097,0;5.3118,1.0353,0;5.3194,.0131,0;2.6635,1.5469,0;3.5704,3.0733,0;3.5469,1.022,0;2.6713,2.5714,0;-.8638,-1.5013,0;3.5546,-.0001,0;-.8675,1.5247,0;2.4641,4.4293,0;1.6848,2.4075,0;-.8653,-.5013,0;.8864,-1.0084,0;.8866,2.0462,0;4.8902,2.7925,0;2.9801,-.8938,0;2.3382,-.8924,0;5.4768,1.5073,0;5.8051,.9535,0;5.8194,.0168,0;5.3231,-.4869,0;2.6616,1.0469,0;3.8968,3.4521,0;3.5532,1.522,0;2.506,3.0433,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.2998,1.2735,0;2.6416,4.8967,0;1.3672,2.7937,0;

Duplicates ChEBI32074_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32074_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32074_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32074_p0.sdf

Formula	C₁₆H₁₉NO₄
MW	289.33
InChIKey	CKAHWDNDUGDSLE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.71
logP	0.672
PSA	73.16
MR	80.8566
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.66902
PM7_Total_Energy_ev	-3588.03975
PM7_Electronic_Energy_ev	-26517.56126
PM7_Dipole_Debye	1.31116
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.451
PM7_LUMO_Energy_ev	0.094
PM7_COSMO_Area_square_ang	291.31
PM7_COSMO_Volue_cubic_ang	332.68
PM7_Electron_Affinity_ev	-0.094
PM7_Ionization_Energy_ev	8.451
PM7_Energy_Gap_ev	8.545
PM7_Global_Hardness_ev	4.2725
PM7_Global_Softness_ev	0.23405500292568754
PM7_Chemical_Potential_ev	-4.1785
PM7_Electronigativity_ev	4.1785
PM7_Back_Donation_Energy_ev	-1.068125
PM7_Electrophilicity_ev	2.0432840550029256
OPENEYE_Name	(1~{S},9~{R},14~{S},15~{S},16~{S})-5-methoxy-9-azatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-2,4,6,12-tetraene-4,14,15-triol
SMILES	c1c2c(cc(c1OC)O)C3C4C(=CC(C3O)O)CCN4C2
Canonical_SMILES	COc1cc2CN3CCC4=C[C@@H]([C@H]([C@@H](c2cc1O)[C@H]34)O)O
InChI	1/C16H19NO4/c1-21-13-5-9-7-17-3-2-8-4-12(19)16(20)14(15(8)17)10(9)6-11(13)18/h4-6,12,14-16,18-20H,2-3,7H2,1H3
InChI_3D	1S/C16H19NO4/c1-21-13-5-9-7-17-3-2-8-4-12(19)16(20)14(15(8)17)10(9)6-11(13)18/h4-6,12,14-16,18-20H,2-3,7H2,1H3/t12-,14-,15+,16+/m0/s1
AuxInfo	1/0/N:16,10,11,7,1,2,9,8,3,4,5,13,6,12,14,15,17,18,19,20,21/rA:40cCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s2;s1d5;;d7;s3;s8;s10;s4;s7;s8s12;s12s13;;s9s11s14;s5;s13;s15;s6s16;s1;s2;s7;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s16;s16;s18;s19;s20;/rC:.8866,-.5084,0;.8866,1.5462,0;1.7746,0,0;1.7733,1.0273,0;0,1.0273,0;;4.4538,2.5485,0;4.4381,1.5218,0;2.66,-.5097,0;5.3118,1.0353,0;5.3194,.0131,0;2.6635,1.5469,0;3.5704,3.0733,0;3.5469,1.022,0;2.6713,2.5714,0;-.8638,-1.5013,0;3.5546,-.0001,0;-.8675,1.5247,0;2.4641,4.4293,0;1.6848,2.4075,0;-.8653,-.5013,0;.8864,-1.0084,0;.8866,2.0462,0;4.8902,2.7925,0;2.9801,-.8938,0;2.3382,-.8924,0;5.4768,1.5073,0;5.8051,.9535,0;5.8194,.0168,0;5.3231,-.4869,0;2.6616,1.0469,0;3.8968,3.4521,0;3.5532,1.522,0;2.506,3.0433,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.2998,1.2735,0;2.6416,4.8967,0;1.3672,2.7937,0;
Duplicates	ChEBI32074_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32074_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32074_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32074_p0.sdf