CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181130_p0_t1 (96806)

Formula C₂₀H₂₂N₃O₂

MW 336.41

InChIKey PCJBNSCEJNJPIX-WOTHXAOLNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.8

logP 1.9471

PSA 66.95

MR 103.891

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 140.73538

PM7_Total_Energy_ev -3895.21584

PM7_Electronic_Energy_ev -33783.48607

PM7_Dipole_Debye 7.84351

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12

PM7_LUMO_Energy_ev -4.66

PM7_COSMO_Area_square_ang 314.6

PM7_COSMO_Volue_cubic_ang 408.88

PM7_Electron_Affinity_ev 4.66

PM7_Ionization_Energy_ev 12

PM7_Energy_Gap_ev 7.34

PM7_Global_Hardness_ev 3.67

PM7_Global_Softness_ev 0.2724795640326976

PM7_Chemical_Potential_ev -8.33

PM7_Electronigativity_ev 8.33

PM7_Back_Donation_Energy_ev -0.9175

PM7_Electrophilicity_ev 9.453528610354223

OPENEYE_Name (10~{E})-10-[2-(4-hydroxyphenyl)ethylimino]-2,7-dimethyl-2-aza-7-azoniatricyclo[6.3.1.0^{4,12}]dodeca-1(12),3,7-trien-11-one

SMILES c1cc(ccc1CCN=C2C(=O)c3c4c(cn3C)CC[N+](=C4C2)C)O

Canonical_SMILES Oc1ccc(cc1)CC/N=C/1CC2=[N](C)CCc3c2c(C1=O)n(C)c3

InChI 1/C20H21N3O2/c1-22-10-8-14-12-23(2)19-18(14)17(22)11-16(20(19)25)21-9-7-13-3-5-15(24)6-4-13/h3-6,12H,7-11H2,1-2H3/p+1/fC20H22N3O2/h24H/q+1

InChI_3D 1S/C20H22N3O2/c1-22-10-8-14-12-23(2)19-18(14)17(22)11-16(20(19)25)21-9-7-13-3-5-15(24)6-4-13/h3-6,12,24H,7-11H2,1-2H3/b21-16+

AuxInfo 1/1/N:18,17,1,2,3,4,19,14,20,16,15,5,8,7,9,13,11,6,10,12,21,23,22,25,24/E:(3,4)(5,6)/F:m/E:m/CRV:22+1,24-1/rA:47nCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5s6;s1d2;s3d4;d6;s6;s10;s12;s7;s11s13;s14;;;s8;s19;w13s20;s5s10s17;d11s16s18;d12;s9;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s25;/rC:.0073,-3.9975,0;-1.7277,-4,0;.0088,-5.0027,0;-1.7262,-5.0052,0;2.6262,2.5061,0;1.7393,1.0052,0;2.6132,1.498,0;-.8609,-3.5013,0;-.8579,-5.5117,0;.8707,1.5184,0;1.7371,0,0;0,1.0089,0;;3.4848,1.0014,0;.8707,-.4993,0;3.4805,-.0074,0;.1746,3.2372,0;2.5983,-1.5053,0;-.8624,-2.5013,0;-.8638,-1.5013,0;-.8653,-.5013,0;.8761,2.5245,0;2.6039,-.5053,0;-.8675,1.5064,0;-.8565,-6.5117,0;.4396,-3.7462,0;-2.1607,-3.75,0;.4429,-5.2508,0;-2.1596,-5.2546,0;2.9839,2.8555,0;3.6547,1.4717,0;3.9771,.9141,0;1.1923,-.8822,0;.55,-.8829,0;3.9733,.0769,0;3.6486,-.4783,0;.531,3.5879,0;-.1817,2.8865,0;-.1761,3.5935,0;3.0983,-1.5081,0;2.0983,-1.5025,0;2.5955,-2.0053,0;-1.3624,-2.502,0;-.3624,-2.5005,0;-1.3638,-1.502,0;-.3638,-1.5005,0;-.4231,-6.761,0;

Duplicates ChEBI181130_p0_t1;ChEBI181130_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181130_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181130_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181130_p0_t1.sdf

Formula	C₂₀H₂₂N₃O₂
MW	336.41
InChIKey	PCJBNSCEJNJPIX-WOTHXAOLNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.8
logP	1.9471
PSA	66.95
MR	103.891
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	140.73538
PM7_Total_Energy_ev	-3895.21584
PM7_Electronic_Energy_ev	-33783.48607
PM7_Dipole_Debye	7.84351
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12
PM7_LUMO_Energy_ev	-4.66
PM7_COSMO_Area_square_ang	314.6
PM7_COSMO_Volue_cubic_ang	408.88
PM7_Electron_Affinity_ev	4.66
PM7_Ionization_Energy_ev	12
PM7_Energy_Gap_ev	7.34
PM7_Global_Hardness_ev	3.67
PM7_Global_Softness_ev	0.2724795640326976
PM7_Chemical_Potential_ev	-8.33
PM7_Electronigativity_ev	8.33
PM7_Back_Donation_Energy_ev	-0.9175
PM7_Electrophilicity_ev	9.453528610354223
OPENEYE_Name	(10~{E})-10-[2-(4-hydroxyphenyl)ethylimino]-2,7-dimethyl-2-aza-7-azoniatricyclo[6.3.1.0^{4,12}]dodeca-1(12),3,7-trien-11-one
SMILES	c1cc(ccc1CCN=C2C(=O)c3c4c(cn3C)CC[N+](=C4C2)C)O
Canonical_SMILES	Oc1ccc(cc1)CC/N=C/1CC2=[N](C)CCc3c2c(C1=O)n(C)c3
InChI	1/C20H21N3O2/c1-22-10-8-14-12-23(2)19-18(14)17(22)11-16(20(19)25)21-9-7-13-3-5-15(24)6-4-13/h3-6,12H,7-11H2,1-2H3/p+1/fC20H22N3O2/h24H/q+1
InChI_3D	1S/C20H22N3O2/c1-22-10-8-14-12-23(2)19-18(14)17(22)11-16(20(19)25)21-9-7-13-3-5-15(24)6-4-13/h3-6,12,24H,7-11H2,1-2H3/b21-16+
AuxInfo	1/1/N:18,17,1,2,3,4,19,14,20,16,15,5,8,7,9,13,11,6,10,12,21,23,22,25,24/E:(3,4)(5,6)/F:m/E:m/CRV:22+1,24-1/rA:47nCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5s6;s1d2;s3d4;d6;s6;s10;s12;s7;s11s13;s14;;;s8;s19;w13s20;s5s10s17;d11s16s18;d12;s9;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s25;/rC:.0073,-3.9975,0;-1.7277,-4,0;.0088,-5.0027,0;-1.7262,-5.0052,0;2.6262,2.5061,0;1.7393,1.0052,0;2.6132,1.498,0;-.8609,-3.5013,0;-.8579,-5.5117,0;.8707,1.5184,0;1.7371,0,0;0,1.0089,0;;3.4848,1.0014,0;.8707,-.4993,0;3.4805,-.0074,0;.1746,3.2372,0;2.5983,-1.5053,0;-.8624,-2.5013,0;-.8638,-1.5013,0;-.8653,-.5013,0;.8761,2.5245,0;2.6039,-.5053,0;-.8675,1.5064,0;-.8565,-6.5117,0;.4396,-3.7462,0;-2.1607,-3.75,0;.4429,-5.2508,0;-2.1596,-5.2546,0;2.9839,2.8555,0;3.6547,1.4717,0;3.9771,.9141,0;1.1923,-.8822,0;.55,-.8829,0;3.9733,.0769,0;3.6486,-.4783,0;.531,3.5879,0;-.1817,2.8865,0;-.1761,3.5935,0;3.0983,-1.5081,0;2.0983,-1.5025,0;2.5955,-2.0053,0;-1.3624,-2.502,0;-.3624,-2.5005,0;-1.3638,-1.502,0;-.3638,-1.5005,0;-.4231,-6.761,0;
Duplicates	ChEBI181130_p0_t1;ChEBI181130_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181130_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181130_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181130_p0_t1.sdf