CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13793_p0 (11586)

Formula C₁₉H₂₂N₂O

MW 294.4

InChIKey WYJAPUKIYAZSEM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 5

Number_Bonds 48

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.29

logP 3.7125

PSA 25.24

MR 92.2185

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.284

PM7_Total_Energy_ev -3298.61065

PM7_Electronic_Energy_ev -27751.04497

PM7_Dipole_Debye 2.76516

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.442

PM7_LUMO_Energy_ev -0.328

PM7_COSMO_Area_square_ang 296.09

PM7_COSMO_Volue_cubic_ang 357.51

PM7_Electron_Affinity_ev 0.328

PM7_Ionization_Energy_ev 8.442

PM7_Energy_Gap_ev 8.114

PM7_Global_Hardness_ev 4.057

PM7_Global_Softness_ev 0.24648755237860487

PM7_Chemical_Potential_ev -4.385

PM7_Electronigativity_ev 4.385

PM7_Back_Donation_Energy_ev -1.01425

PM7_Electrophilicity_ev 2.36975905841755

OPENEYE_Name (11~{R},15~{S},19~{S})-15-ethyl-1,11-diazapentacyclo[9.6.2.0^{2,7}.0^{8,18}.0^{15,19}]nonadeca-2,4,6,8(18)-tetraen-17-one

SMILES c1ccc2c(c1)c3c4n2C(=O)CC5(C4N(CC3)CCC5)CC

Canonical_SMILES CC[C@]12CCCN3[C@@H]2c2n(C(=O)C1)c1c(c2CC3)cccc1

InChI 1/C19H22N2O/c1-2-19-9-5-10-20-11-8-14-13-6-3-4-7-15(13)21(16(22)12-19)17(14)18(19)20/h3-4,6-7,18H,2,5,8-12H2,1H3

InChI_3D 1S/C19H22N2O/c1-2-19-9-5-10-20-11-8-14-13-6-3-4-7-15(13)21(16(22)12-19)17(14)18(19)20/h3-4,6-7,18H,2,5,8-12H2,1H3/t18-,19+/m1/s1

AuxInfo 1/0/N:18,19,1,2,12,3,4,10,13,15,14,11,5,6,7,9,8,16,17,21,20,22/rA:44cCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;s6;s9;;s12;s10;s12;s8;s11s13s16;;s17s18;s7s8s9;s14s15s16;d9;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s18;s18;s19;s19;/rC:;.0017,-1.0099,0;.872,.5011,0;.8708,-1.5089,0;1.7404,-.0024,0;2.6024,.5091,0;1.7372,-1.0084,0;3.4747,-.0007,0;4.3446,-1.5087,0;2.6044,1.5141,0;5.216,-1.0066,0;6.0916,1.5023,0;6.0872,.4967,0;3.4759,2.0175,0;5.2222,2.0116,0;4.3496,.5044,0;5.2134,.0006,0;7.5918,-1.3799,0;6.7269,-.8779,0;3.4756,-1.0062,0;4.354,1.5099,0;4.3438,-2.5087,0;-.433,.2501,0;-.4308,-1.2608,0;.873,1.0011,0;.8715,-2.0089,0;2.1119,1.4279,0;2.4336,1.984,0;5.7083,-.9191,0;5.3871,-1.4764,0;6.2653,1.9712,0;6.5836,1.413,0;6.5801,.5809,0;6.2553,.0258,0;3.1545,2.4005,0;3.7974,2.4004,0;4.9015,2.3952,0;5.5452,2.3933,0;3.9171,.7554,0;7.8428,-.9475,0;7.3408,-1.8124,0;8.0242,-1.6309,0;6.9779,-.4455,0;6.4759,-1.3103,0;

Duplicates DB13793_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13793_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13793_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13793_p0.sdf

Formula	C₁₉H₂₂N₂O
MW	294.4
InChIKey	WYJAPUKIYAZSEM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	5
Number_Bonds	48
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.29
logP	3.7125
PSA	25.24
MR	92.2185
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.284
PM7_Total_Energy_ev	-3298.61065
PM7_Electronic_Energy_ev	-27751.04497
PM7_Dipole_Debye	2.76516
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.442
PM7_LUMO_Energy_ev	-0.328
PM7_COSMO_Area_square_ang	296.09
PM7_COSMO_Volue_cubic_ang	357.51
PM7_Electron_Affinity_ev	0.328
PM7_Ionization_Energy_ev	8.442
PM7_Energy_Gap_ev	8.114
PM7_Global_Hardness_ev	4.057
PM7_Global_Softness_ev	0.24648755237860487
PM7_Chemical_Potential_ev	-4.385
PM7_Electronigativity_ev	4.385
PM7_Back_Donation_Energy_ev	-1.01425
PM7_Electrophilicity_ev	2.36975905841755
OPENEYE_Name	(11~{R},15~{S},19~{S})-15-ethyl-1,11-diazapentacyclo[9.6.2.0^{2,7}.0^{8,18}.0^{15,19}]nonadeca-2,4,6,8(18)-tetraen-17-one
SMILES	c1ccc2c(c1)c3c4n2C(=O)CC5(C4N(CC3)CCC5)CC
Canonical_SMILES	CC[C@]12CCCN3[C@@H]2c2n(C(=O)C1)c1c(c2CC3)cccc1
InChI	1/C19H22N2O/c1-2-19-9-5-10-20-11-8-14-13-6-3-4-7-15(13)21(16(22)12-19)17(14)18(19)20/h3-4,6-7,18H,2,5,8-12H2,1H3
InChI_3D	1S/C19H22N2O/c1-2-19-9-5-10-20-11-8-14-13-6-3-4-7-15(13)21(16(22)12-19)17(14)18(19)20/h3-4,6-7,18H,2,5,8-12H2,1H3/t18-,19+/m1/s1
AuxInfo	1/0/N:18,19,1,2,12,3,4,10,13,15,14,11,5,6,7,9,8,16,17,21,20,22/rA:44cCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;s6;s9;;s12;s10;s12;s8;s11s13s16;;s17s18;s7s8s9;s14s15s16;d9;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s18;s18;s19;s19;/rC:;.0017,-1.0099,0;.872,.5011,0;.8708,-1.5089,0;1.7404,-.0024,0;2.6024,.5091,0;1.7372,-1.0084,0;3.4747,-.0007,0;4.3446,-1.5087,0;2.6044,1.5141,0;5.216,-1.0066,0;6.0916,1.5023,0;6.0872,.4967,0;3.4759,2.0175,0;5.2222,2.0116,0;4.3496,.5044,0;5.2134,.0006,0;7.5918,-1.3799,0;6.7269,-.8779,0;3.4756,-1.0062,0;4.354,1.5099,0;4.3438,-2.5087,0;-.433,.2501,0;-.4308,-1.2608,0;.873,1.0011,0;.8715,-2.0089,0;2.1119,1.4279,0;2.4336,1.984,0;5.7083,-.9191,0;5.3871,-1.4764,0;6.2653,1.9712,0;6.5836,1.413,0;6.5801,.5809,0;6.2553,.0258,0;3.1545,2.4005,0;3.7974,2.4004,0;4.9015,2.3952,0;5.5452,2.3933,0;3.9171,.7554,0;7.8428,-.9475,0;7.3408,-1.8124,0;8.0242,-1.6309,0;6.9779,-.4455,0;6.4759,-1.3103,0;
Duplicates	DB13793_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13793_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13793_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13793_p0.sdf