CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181130_p0_t0 (96805)

Formula C₂₀H₂₂N₃O₂

MW 336.41

InChIKey OLEMIURMTKKFSE-NYHQNRGHNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.32

logP 1.9804

PSA 66.62

MR 102.533

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 137.94843

PM7_Total_Energy_ev -3895.61227

PM7_Electronic_Energy_ev -30127.84703

PM7_Dipole_Debye 11.78193

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.148

PM7_LUMO_Energy_ev -4.862

PM7_COSMO_Area_square_ang 368.53

PM7_COSMO_Volue_cubic_ang 408.24

PM7_Electron_Affinity_ev 4.862

PM7_Ionization_Energy_ev 11.148

PM7_Energy_Gap_ev 6.286

PM7_Global_Hardness_ev 3.143

PM7_Global_Softness_ev 0.3181673560292714

PM7_Chemical_Potential_ev -8.005

PM7_Electronigativity_ev 8.005

PM7_Back_Donation_Energy_ev -0.78575

PM7_Electrophilicity_ev 10.194086064269806

OPENEYE_Name 10-[2-(4-hydroxyphenyl)ethylamino]-2,7-dimethyl-2-aza-7-azoniatricyclo[6.3.1.0^{4,12}]dodeca-1(12),3,7,9-tetraen-11-one

SMILES c1cc(ccc1CCNC2=CC3=[N+](CCc4c3c(n(c4)C)C2=O)C)O

Canonical_SMILES Oc1ccc(cc1)CCNC1=CC2=[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/h3-6,11-12,24H,7-10H2,1-2H3/p+1/fC20H22N3O2/h21H/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/h3-6,11-12,21,24H,7-10H2,1-2H3

AuxInfo 1/5/N:18,17,1,2,3,4,19,15,20,16,11,5,8,7,9,14,12,6,10,13,23,22,21,25,24/E:(3,4)(5,6)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5s6;s1d2;s3d4;d6;;s6s11;s10;d11s13;s7;s15;;;s8;s19;s5s10s17;d12s16s18;s14s20;d13;s9;s1;s2;s3;s4;s5;s11;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s23;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;.8707,-.4993,0;1.7371,0,0;0,1.0089,0;;3.4848,1.0014,0;3.4805,-.0074,0;.1746,3.2372,0;2.5983,-1.5053,0;-.8624,-2.5013,0;-.8638,-1.5013,0;.8761,2.5245,0;2.6039,-.5053,0;-.8653,-.5013,0;-.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;.8712,-.9993,0;3.6547,1.4717,0;3.9771,.9141,0;3.9733,.0769,0;3.6486,-.4783,0;-.1817,2.8865,0;.531,3.5879,0;-.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;-1.2987,-.2519,0;-.4231,-6.761,0;

Duplicates ChEBI181130_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181130_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181130_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181130_p0_t0.sdf

Formula	C₂₀H₂₂N₃O₂
MW	336.41
InChIKey	OLEMIURMTKKFSE-NYHQNRGHNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.32
logP	1.9804
PSA	66.62
MR	102.533
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	137.94843
PM7_Total_Energy_ev	-3895.61227
PM7_Electronic_Energy_ev	-30127.84703
PM7_Dipole_Debye	11.78193
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.148
PM7_LUMO_Energy_ev	-4.862
PM7_COSMO_Area_square_ang	368.53
PM7_COSMO_Volue_cubic_ang	408.24
PM7_Electron_Affinity_ev	4.862
PM7_Ionization_Energy_ev	11.148
PM7_Energy_Gap_ev	6.286
PM7_Global_Hardness_ev	3.143
PM7_Global_Softness_ev	0.3181673560292714
PM7_Chemical_Potential_ev	-8.005
PM7_Electronigativity_ev	8.005
PM7_Back_Donation_Energy_ev	-0.78575
PM7_Electrophilicity_ev	10.194086064269806
OPENEYE_Name	10-[2-(4-hydroxyphenyl)ethylamino]-2,7-dimethyl-2-aza-7-azoniatricyclo[6.3.1.0^{4,12}]dodeca-1(12),3,7,9-tetraen-11-one
SMILES	c1cc(ccc1CCNC2=CC3=[N+](CCc4c3c(n(c4)C)C2=O)C)O
Canonical_SMILES	Oc1ccc(cc1)CCNC1=CC2=[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/h3-6,11-12,24H,7-10H2,1-2H3/p+1/fC20H22N3O2/h21H/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/h3-6,11-12,21,24H,7-10H2,1-2H3
AuxInfo	1/5/N:18,17,1,2,3,4,19,15,20,16,11,5,8,7,9,14,12,6,10,13,23,22,21,25,24/E:(3,4)(5,6)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5s6;s1d2;s3d4;d6;;s6s11;s10;d11s13;s7;s15;;;s8;s19;s5s10s17;d12s16s18;s14s20;d13;s9;s1;s2;s3;s4;s5;s11;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s23;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;.8707,-.4993,0;1.7371,0,0;0,1.0089,0;;3.4848,1.0014,0;3.4805,-.0074,0;.1746,3.2372,0;2.5983,-1.5053,0;-.8624,-2.5013,0;-.8638,-1.5013,0;.8761,2.5245,0;2.6039,-.5053,0;-.8653,-.5013,0;-.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;.8712,-.9993,0;3.6547,1.4717,0;3.9771,.9141,0;3.9733,.0769,0;3.6486,-.4783,0;-.1817,2.8865,0;.531,3.5879,0;-.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;-1.2987,-.2519,0;-.4231,-6.761,0;
Duplicates	ChEBI181130_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181130_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181130_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181130_p0_t0.sdf