CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13793_p7 (11587)

Formula C₁₉H₂₃N₂O

MW 295.4

InChIKey WYJAPUKIYAZSEM-NMZIURDYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 22

Number_Rings 5

Number_Bonds 49

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.29

logP 3.9267

PSA 26.44

MR 93.1812

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 136.55043

PM7_Total_Energy_ev -3305.73132

PM7_Electronic_Energy_ev -28178.1092

PM7_Dipole_Debye 11.43818

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.588

PM7_LUMO_Energy_ev -3.834

PM7_COSMO_Area_square_ang 298.04

PM7_COSMO_Volue_cubic_ang 362.11

PM7_Electron_Affinity_ev 3.834

PM7_Ionization_Energy_ev 11.588

PM7_Energy_Gap_ev 7.754

PM7_Global_Hardness_ev 3.877

PM7_Global_Softness_ev 0.25793139025019346

PM7_Chemical_Potential_ev -7.711

PM7_Electronigativity_ev 7.711

PM7_Back_Donation_Energy_ev -0.96925

PM7_Electrophilicity_ev 7.668238457570286

OPENEYE_Name (11~{R},15~{S},19~{S})-15-ethyl-1-aza-11-azoniapentacyclo[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(C4[NH+](CC3)CCC5)CC

Canonical_SMILES CC[C@]12CCC[N@H+]3[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/p+1/fC19H23N2O/h20H/q+1

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/p+1/t18-,19+/m1/s1

AuxInfo 1/1/N:18,19,1,2,12,3,4,10,13,15,14,11,5,6,7,9,8,16,17,21,20,22/F:m/rA:45cCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/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;4.7865,1.259,0;

Duplicates DB13793_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13793_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13793_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13793_p7.sdf

Formula	C₁₉H₂₃N₂O
MW	295.4
InChIKey	WYJAPUKIYAZSEM-NMZIURDYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	22
Number_Rings	5
Number_Bonds	49
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.29
logP	3.9267
PSA	26.44
MR	93.1812
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	136.55043
PM7_Total_Energy_ev	-3305.73132
PM7_Electronic_Energy_ev	-28178.1092
PM7_Dipole_Debye	11.43818
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.588
PM7_LUMO_Energy_ev	-3.834
PM7_COSMO_Area_square_ang	298.04
PM7_COSMO_Volue_cubic_ang	362.11
PM7_Electron_Affinity_ev	3.834
PM7_Ionization_Energy_ev	11.588
PM7_Energy_Gap_ev	7.754
PM7_Global_Hardness_ev	3.877
PM7_Global_Softness_ev	0.25793139025019346
PM7_Chemical_Potential_ev	-7.711
PM7_Electronigativity_ev	7.711
PM7_Back_Donation_Energy_ev	-0.96925
PM7_Electrophilicity_ev	7.668238457570286
OPENEYE_Name	(11~{R},15~{S},19~{S})-15-ethyl-1-aza-11-azoniapentacyclo[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(C4[NH+](CC3)CCC5)CC
Canonical_SMILES	CC[C@]12CCC[N@H+]3[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/p+1/fC19H23N2O/h20H/q+1
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/p+1/t18-,19+/m1/s1
AuxInfo	1/1/N:18,19,1,2,12,3,4,10,13,15,14,11,5,6,7,9,8,16,17,21,20,22/F:m/rA:45cCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/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;4.7865,1.259,0;
Duplicates	DB13793_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13793_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13793_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13793_p7.sdf