CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31241 (9229)

Formula C₁₇H₁₇NO₂

MW 267.33

InChIKey JSGDAMUNBMFHFH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.16

logP 3.3119

PSA 21.7

MR 82.901

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.64273

PM7_Total_Energy_ev -3093.02748

PM7_Electronic_Energy_ev -22289.87156

PM7_Dipole_Debye 1.9707

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.847

PM7_LUMO_Energy_ev -0.367

PM7_COSMO_Area_square_ang 287.48

PM7_COSMO_Volue_cubic_ang 320.23

PM7_Electron_Affinity_ev 0.367

PM7_Ionization_Energy_ev 7.847

PM7_Energy_Gap_ev 7.48

PM7_Global_Hardness_ev 3.74

PM7_Global_Softness_ev 0.26737967914438504

PM7_Chemical_Potential_ev -4.107

PM7_Electronigativity_ev 4.107

PM7_Back_Donation_Energy_ev -0.935

PM7_Electrophilicity_ev 2.255006550802139

OPENEYE_Name (9~{S})-4,5-dimethoxy-9-azatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),2,4,6,12,14-hexaene

SMILES c1cc-2c3c(c1)CCN3Cc4c2cc(c(c4)OC)OC

Canonical_SMILES COc1cc2c(cc1OC)CN1c3c2cccc3CC1

InChI 1/C17H17NO2/c1-19-15-8-12-10-18-7-6-11-4-3-5-13(17(11)18)14(12)9-16(15)20-2/h3-5,8-9H,6-7,10H2,1-2H3

InChI_3D 1S/C17H17NO2/c1-19-15-8-12-10-18-7-6-11-4-3-5-13(17(11)18)14(12)9-16(15)20-2/h3-5,8-9H,6-7,10H2,1-2H3

AuxInfo 1/0/N:17,16,1,3,2,13,15,5,4,14,8,9,6,7,12,11,10,18,20,19/rA:37cCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4s6;d3;d5s7;d6s8;s4;s5d11;s8;s9;s13;;;s10s14s15;s11s16;s12s17;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:3.5704,3.0733,0;2.6713,2.5714,0;4.4538,2.5485,0;.8866,1.5462,0;.8866,-.5084,0;2.6635,1.5469,0;1.7733,1.0273,0;4.4381,1.5218,0;1.7746,0,0;3.5469,1.022,0;0,1.0273,0;;5.3118,1.0353,0;2.66,-.5097,0;5.3194,.0131,0;-1.732,1.0222,0;-.8638,-1.5013,0;3.5546,-.0001,0;-.8675,1.5247,0;-.8653,-.5013,0;3.5771,3.5733,0;2.2411,2.8262,0;4.8902,2.7925,0;.8866,2.0462,0;.8864,-1.0084,0;5.4768,1.5073,0;5.8051,.9535,0;2.9801,-.8938,0;2.3382,-.8924,0;5.8194,.0168,0;5.3231,-.4869,0;-1.4808,.5899,0;-2.1643,.7709,0;-1.9833,1.4544,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;

Duplicates ChEBI31241

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31241.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31241.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31241.sdf

Formula	C₁₇H₁₇NO₂
MW	267.33
InChIKey	JSGDAMUNBMFHFH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.16
logP	3.3119
PSA	21.7
MR	82.901
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.64273
PM7_Total_Energy_ev	-3093.02748
PM7_Electronic_Energy_ev	-22289.87156
PM7_Dipole_Debye	1.9707
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.847
PM7_LUMO_Energy_ev	-0.367
PM7_COSMO_Area_square_ang	287.48
PM7_COSMO_Volue_cubic_ang	320.23
PM7_Electron_Affinity_ev	0.367
PM7_Ionization_Energy_ev	7.847
PM7_Energy_Gap_ev	7.48
PM7_Global_Hardness_ev	3.74
PM7_Global_Softness_ev	0.26737967914438504
PM7_Chemical_Potential_ev	-4.107
PM7_Electronigativity_ev	4.107
PM7_Back_Donation_Energy_ev	-0.935
PM7_Electrophilicity_ev	2.255006550802139
OPENEYE_Name	(9~{S})-4,5-dimethoxy-9-azatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),2,4,6,12,14-hexaene
SMILES	c1cc-2c3c(c1)CCN3Cc4c2cc(c(c4)OC)OC
Canonical_SMILES	COc1cc2c(cc1OC)CN1c3c2cccc3CC1
InChI	1/C17H17NO2/c1-19-15-8-12-10-18-7-6-11-4-3-5-13(17(11)18)14(12)9-16(15)20-2/h3-5,8-9H,6-7,10H2,1-2H3
InChI_3D	1S/C17H17NO2/c1-19-15-8-12-10-18-7-6-11-4-3-5-13(17(11)18)14(12)9-16(15)20-2/h3-5,8-9H,6-7,10H2,1-2H3
AuxInfo	1/0/N:17,16,1,3,2,13,15,5,4,14,8,9,6,7,12,11,10,18,20,19/rA:37cCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4s6;d3;d5s7;d6s8;s4;s5d11;s8;s9;s13;;;s10s14s15;s11s16;s12s17;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:3.5704,3.0733,0;2.6713,2.5714,0;4.4538,2.5485,0;.8866,1.5462,0;.8866,-.5084,0;2.6635,1.5469,0;1.7733,1.0273,0;4.4381,1.5218,0;1.7746,0,0;3.5469,1.022,0;0,1.0273,0;;5.3118,1.0353,0;2.66,-.5097,0;5.3194,.0131,0;-1.732,1.0222,0;-.8638,-1.5013,0;3.5546,-.0001,0;-.8675,1.5247,0;-.8653,-.5013,0;3.5771,3.5733,0;2.2411,2.8262,0;4.8902,2.7925,0;.8866,2.0462,0;.8864,-1.0084,0;5.4768,1.5073,0;5.8051,.9535,0;2.9801,-.8938,0;2.3382,-.8924,0;5.8194,.0168,0;5.3231,-.4869,0;-1.4808,.5899,0;-2.1643,.7709,0;-1.9833,1.4544,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;
Duplicates	ChEBI31241
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31241.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31241.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31241.sdf