CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01058_s0 (1234)

Formula C₁₉H₂₄N₂O₂

MW 312.41

InChIKey FSVJFNAIGNNGKK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.06

logP 2.4107

PSA 40.62

MR 96.931

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.6749

PM7_Total_Energy_ev -3621.61899

PM7_Electronic_Energy_ev -29404.67704

PM7_Dipole_Debye 7.0304

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.38

PM7_LUMO_Energy_ev -0.304

PM7_COSMO_Area_square_ang 327.45

PM7_COSMO_Volue_cubic_ang 385.77

PM7_Electron_Affinity_ev 0.304

PM7_Ionization_Energy_ev 9.38

PM7_Energy_Gap_ev 9.076

PM7_Global_Hardness_ev 4.538

PM7_Global_Softness_ev 0.22036139268400176

PM7_Chemical_Potential_ev -4.842

PM7_Electronigativity_ev 4.842

PM7_Back_Donation_Energy_ev -1.1345

PM7_Electrophilicity_ev 2.5831824592331425

OPENEYE_Name (11~{b}~{S})-2-(cyclohexanecarbonyl)-3,6,7,11~{b}-tetrahydro-1~{H}-pyrazino[2,1-a]isoquinolin-4-one

SMILES c1ccc2c(c1)CCN3C2CN(CC3=O)C(=O)C4CCCCC4

Canonical_SMILES O=C(N1CC(=O)N2[C@H](C1)c1ccccc1CC2)C1CCCCC1

InChI 1/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2

InChI_3D 1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2/t17-/m1/s1

AuxInfo 1/0/N:11,12,13,1,2,3,14,15,4,9,16,17,10,5,19,6,18,7,8,21,20,22,23/E:(2,3)(7,8)/rA:47cCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s5;s7;;s11;s11;s12;s13;s9;;s6s17;s8s14s15;s7s16s18;s8s10s17;d7;d8;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;/rC:;.4981,-.8737,0;.5098,.866,0;1.5058,-.8814,0;1.5098,.8605,0;2.0078,-.0133,0;4.5383,.8534,0;5.0292,-1.771,0;2.0203,1.7335,0;5.0414,-.0275,0;4.4928,-5.2635,0;5.2621,-4.6246,0;3.5528,-4.9222,0;5.0897,-3.6343,0;3.3804,-3.9319,0;3.0288,1.7326,0;3.5212,-.8973,0;3.0202,-.024,0;4.148,-3.2829,0;3.5288,.8513,0;4.5328,-.9029,0;5.0394,1.7188,0;6.0292,-1.7751,0;-.5,.0035,0;.2453,-1.3051,0;.2628,1.3007,0;1.754,-1.3155,0;1.5511,1.9064,0;2.1083,2.2257,0;5.4257,.2923,0;5.4233,-.3502,0;4.2423,-5.6962,0;4.8748,-5.5861,0;5.5103,-5.0586,0;5.7325,-4.4551,0;3.0528,-4.9216,0;3.4659,-5.4146,0;5.5897,-3.6364,0;5.1795,-3.1424,0;3.1296,-3.4993,0;2.9105,-4.1028,0;2.9435,2.2253,0;3.4995,1.9011,0;3.6058,-1.3901,0;3.0507,-1.0666,0;2.7731,.4107,0;3.765,-2.9614,0;

Duplicates DB01058_s0;DB11749

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01058_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01058_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01058_s0.sdf

Formula	C₁₉H₂₄N₂O₂
MW	312.41
InChIKey	FSVJFNAIGNNGKK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.06
logP	2.4107
PSA	40.62
MR	96.931
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.6749
PM7_Total_Energy_ev	-3621.61899
PM7_Electronic_Energy_ev	-29404.67704
PM7_Dipole_Debye	7.0304
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.38
PM7_LUMO_Energy_ev	-0.304
PM7_COSMO_Area_square_ang	327.45
PM7_COSMO_Volue_cubic_ang	385.77
PM7_Electron_Affinity_ev	0.304
PM7_Ionization_Energy_ev	9.38
PM7_Energy_Gap_ev	9.076
PM7_Global_Hardness_ev	4.538
PM7_Global_Softness_ev	0.22036139268400176
PM7_Chemical_Potential_ev	-4.842
PM7_Electronigativity_ev	4.842
PM7_Back_Donation_Energy_ev	-1.1345
PM7_Electrophilicity_ev	2.5831824592331425
OPENEYE_Name	(11~{b}~{S})-2-(cyclohexanecarbonyl)-3,6,7,11~{b}-tetrahydro-1~{H}-pyrazino[2,1-a]isoquinolin-4-one
SMILES	c1ccc2c(c1)CCN3C2CN(CC3=O)C(=O)C4CCCCC4
Canonical_SMILES	O=C(N1CC(=O)N2[C@H](C1)c1ccccc1CC2)C1CCCCC1
InChI	1/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2
InChI_3D	1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2/t17-/m1/s1
AuxInfo	1/0/N:11,12,13,1,2,3,14,15,4,9,16,17,10,5,19,6,18,7,8,21,20,22,23/E:(2,3)(7,8)/rA:47cCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s5;s7;;s11;s11;s12;s13;s9;;s6s17;s8s14s15;s7s16s18;s8s10s17;d7;d8;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;/rC:;.4981,-.8737,0;.5098,.866,0;1.5058,-.8814,0;1.5098,.8605,0;2.0078,-.0133,0;4.5383,.8534,0;5.0292,-1.771,0;2.0203,1.7335,0;5.0414,-.0275,0;4.4928,-5.2635,0;5.2621,-4.6246,0;3.5528,-4.9222,0;5.0897,-3.6343,0;3.3804,-3.9319,0;3.0288,1.7326,0;3.5212,-.8973,0;3.0202,-.024,0;4.148,-3.2829,0;3.5288,.8513,0;4.5328,-.9029,0;5.0394,1.7188,0;6.0292,-1.7751,0;-.5,.0035,0;.2453,-1.3051,0;.2628,1.3007,0;1.754,-1.3155,0;1.5511,1.9064,0;2.1083,2.2257,0;5.4257,.2923,0;5.4233,-.3502,0;4.2423,-5.6962,0;4.8748,-5.5861,0;5.5103,-5.0586,0;5.7325,-4.4551,0;3.0528,-4.9216,0;3.4659,-5.4146,0;5.5897,-3.6364,0;5.1795,-3.1424,0;3.1296,-3.4993,0;2.9105,-4.1028,0;2.9435,2.2253,0;3.4995,1.9011,0;3.6058,-1.3901,0;3.0507,-1.0666,0;2.7731,.4107,0;3.765,-2.9614,0;
Duplicates	DB01058_s0;DB11749
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01058_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01058_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01058_s0.sdf