CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04864_p0 (5211)

Formula C₁₅H₁₈N₂O

MW 242.32

InChIKey ZRJBHWIHUMBLCN-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 0

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.54

logP 2.6978

PSA 58.88

MR 72.8651

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.21573

PM7_Total_Energy_ev -2752.97099

PM7_Electronic_Energy_ev -20018.05611

PM7_Dipole_Debye 6.60875

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.871

PM7_LUMO_Energy_ev -0.033

PM7_COSMO_Area_square_ang 267.45

PM7_COSMO_Volue_cubic_ang 302.85

PM7_Electron_Affinity_ev 0.033

PM7_Ionization_Energy_ev 8.871

PM7_Energy_Gap_ev 8.838

PM7_Global_Hardness_ev 4.419

PM7_Global_Softness_ev 0.22629554197782303

PM7_Chemical_Potential_ev -4.452

PM7_Electronigativity_ev 4.452

PM7_Back_Donation_Energy_ev -1.10475

PM7_Electrophilicity_ev 2.242623217922607

OPENEYE_Name (1~{R},9~{R},13~{E})-1-amino-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,10-trien-5-one

SMILES c1cc(=O)[nH]c2c1C3(C(=CC)C(C2)C=C(C3)C)N

Canonical_SMILES C/C=C/1[C@H]2C=C(C[C@]1(N)c1c(C2)[nH]c(=O)cc1)C

InChI 1/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/f/h17H

InChI_3D 1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/b11-3+/t10-,15+/m0/s1

AuxInfo 1/1/N:15,14,9,1,2,3,11,10,5,12,8,4,6,7,13,17,16,18/F:m/rA:36cCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;d4;s2;;w8;s5;s6;s3s8s11;s4s8s10;s5;s9;s6s7;s13;d7;s1;s2;s3;s9;s10;s10;s11;s11;s12;s14;s14;s14;s15;s15;s15;s16;s17;s17;/rC:1.5455,-.8888,0;.5157,-.889,0;4.0723,1.7632,0;2.0517,.0022,0;4.5856,.8785,0;1.536,.8911,0;;3.5672,.8861,0;5.3172,.8898,0;4.0723,-.0006,0;2.0411,1.7728,0;3.0619,1.7728,0;3.0724,.0093,0;6.3356,.8761,0;5.8154,1.7569,0;.514,.889,0;3.0698,-1.7407,0;-1,-.0007,0;1.797,-1.3209,0;.2662,-1.3223,0;4.3239,2.1953,0;5.5681,.4573,0;4.541,-.1747,0;3.9814,-.4923,0;1.5709,1.9428,0;2.1274,2.2653,0;3.0643,2.2728,0;6.3363,1.3761,0;6.3349,.3761,0;6.8356,.8754,0;5.3818,2.0059,0;6.2489,1.5078,0;6.0645,2.1904,0;.2637,1.3218,0;3.5025,-1.9913,0;2.6365,-1.9901,0;

Duplicates DB04864_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04864_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04864_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04864_p0.sdf

Formula	C₁₅H₁₈N₂O
MW	242.32
InChIKey	ZRJBHWIHUMBLCN-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	0
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.54
logP	2.6978
PSA	58.88
MR	72.8651
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.21573
PM7_Total_Energy_ev	-2752.97099
PM7_Electronic_Energy_ev	-20018.05611
PM7_Dipole_Debye	6.60875
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.871
PM7_LUMO_Energy_ev	-0.033
PM7_COSMO_Area_square_ang	267.45
PM7_COSMO_Volue_cubic_ang	302.85
PM7_Electron_Affinity_ev	0.033
PM7_Ionization_Energy_ev	8.871
PM7_Energy_Gap_ev	8.838
PM7_Global_Hardness_ev	4.419
PM7_Global_Softness_ev	0.22629554197782303
PM7_Chemical_Potential_ev	-4.452
PM7_Electronigativity_ev	4.452
PM7_Back_Donation_Energy_ev	-1.10475
PM7_Electrophilicity_ev	2.242623217922607
OPENEYE_Name	(1~{R},9~{R},13~{E})-1-amino-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,10-trien-5-one
SMILES	c1cc(=O)[nH]c2c1C3(C(=CC)C(C2)C=C(C3)C)N
Canonical_SMILES	C/C=C/1[C@H]2C=C(C[C@]1(N)c1c(C2)[nH]c(=O)cc1)C
InChI	1/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/f/h17H
InChI_3D	1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/b11-3+/t10-,15+/m0/s1
AuxInfo	1/1/N:15,14,9,1,2,3,11,10,5,12,8,4,6,7,13,17,16,18/F:m/rA:36cCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;d4;s2;;w8;s5;s6;s3s8s11;s4s8s10;s5;s9;s6s7;s13;d7;s1;s2;s3;s9;s10;s10;s11;s11;s12;s14;s14;s14;s15;s15;s15;s16;s17;s17;/rC:1.5455,-.8888,0;.5157,-.889,0;4.0723,1.7632,0;2.0517,.0022,0;4.5856,.8785,0;1.536,.8911,0;;3.5672,.8861,0;5.3172,.8898,0;4.0723,-.0006,0;2.0411,1.7728,0;3.0619,1.7728,0;3.0724,.0093,0;6.3356,.8761,0;5.8154,1.7569,0;.514,.889,0;3.0698,-1.7407,0;-1,-.0007,0;1.797,-1.3209,0;.2662,-1.3223,0;4.3239,2.1953,0;5.5681,.4573,0;4.541,-.1747,0;3.9814,-.4923,0;1.5709,1.9428,0;2.1274,2.2653,0;3.0643,2.2728,0;6.3363,1.3761,0;6.3349,.3761,0;6.8356,.8754,0;5.3818,2.0059,0;6.2489,1.5078,0;6.0645,2.1904,0;.2637,1.3218,0;3.5025,-1.9913,0;2.6365,-1.9901,0;
Duplicates	DB04864_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04864_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04864_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04864_p0.sdf