CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13935 (11705)

Formula C₁₈H₁₈N₂O

MW 278.35

InChIKey ATKWLNSCJYLXPF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.14

logP 3.26858

PSA 47.26

MR 86.7738

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.25233

PM7_Total_Energy_ev -3120.56719

PM7_Electronic_Energy_ev -23912.83792

PM7_Dipole_Debye 6.58687

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.203

PM7_LUMO_Energy_ev -1.008

PM7_COSMO_Area_square_ang 292.56

PM7_COSMO_Volue_cubic_ang 342.26

PM7_Electron_Affinity_ev 1.008

PM7_Ionization_Energy_ev 8.203

PM7_Energy_Gap_ev 7.195

PM7_Global_Hardness_ev 3.5975

PM7_Global_Softness_ev 0.27797081306462823

PM7_Chemical_Potential_ev -4.6055

PM7_Electronigativity_ev 4.6055

PM7_Back_Donation_Energy_ev -0.899375

PM7_Electrophilicity_ev 2.947968068102849

OPENEYE_Name 4-[(1~{S},5~{R})-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile

SMILES C(#N)c1ccc(c2c1cccc2)N3C4CCC3CC(C4)O

Canonical_SMILES N#Cc1ccc(c2c1cccc2)N1[C@@H]2CC[C@H]1C[C@H](C2)O

InChI 1/C18H18N2O/c19-11-12-5-8-18(17-4-2-1-3-16(12)17)20-13-6-7-14(20)10-15(21)9-13/h1-5,8,13-15,21H,6-7,9-10H2

InChI_3D 1S/C18H18N2O/c19-11-12-5-8-18(17-4-2-1-3-16(12)17)20-13-6-7-14(20)10-15(21)9-13/h1-5,8,13-15,21H,6-7,9-10H2/t13-,14+,15+

AuxInfo 1/0/N:2,3,5,6,4,12,13,7,14,15,1,8,16,17,18,9,10,11,19,20,21/E:(6,7)(9,10)(13,14)/rA:39cCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/rB:;d2;;s2;s3;s4;s1d4;d5s8;d6s9;d7s10;;s12;;;s12s14;s13s15;s14s15;t1;s11s16s17;s18;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s21;/rC:-2.3575,7.8216,0;.3763,6.5758,0;.4715,5.5746,0;-3.0827,6.2448,0;-.5348,6.9893,0;-.3445,4.987,0;-2.9862,5.2437,0;-2.263,6.8261,0;-1.353,6.4114,0;-1.2565,5.4104,0;-2.0701,4.8241,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;-.8184,.9864,0;-1.6002,2.4331,0;-2.1336,1.3957,0;;-2.452,8.8171,0;-1.9728,3.8288,0;.9876,-.1572,0;.7833,6.8663,0;.9268,5.368,0;-3.5374,6.4528,0;-.5819,7.487,0;-.2971,4.4892,0;-3.3935,4.9538,0;-3.7918,1.7539,0;-3.3682,2.1899,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-.8993,.493,0;-1.2438,.7236,0;-1.2032,2.7371,0;-2.1118,.8962,0;-.2476,-.4344,0;1.3025,.2312,0;

Duplicates DB13935

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13935.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13935.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13935.sdf

Formula	C₁₈H₁₈N₂O
MW	278.35
InChIKey	ATKWLNSCJYLXPF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.14
logP	3.26858
PSA	47.26
MR	86.7738
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.25233
PM7_Total_Energy_ev	-3120.56719
PM7_Electronic_Energy_ev	-23912.83792
PM7_Dipole_Debye	6.58687
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.203
PM7_LUMO_Energy_ev	-1.008
PM7_COSMO_Area_square_ang	292.56
PM7_COSMO_Volue_cubic_ang	342.26
PM7_Electron_Affinity_ev	1.008
PM7_Ionization_Energy_ev	8.203
PM7_Energy_Gap_ev	7.195
PM7_Global_Hardness_ev	3.5975
PM7_Global_Softness_ev	0.27797081306462823
PM7_Chemical_Potential_ev	-4.6055
PM7_Electronigativity_ev	4.6055
PM7_Back_Donation_Energy_ev	-0.899375
PM7_Electrophilicity_ev	2.947968068102849
OPENEYE_Name	4-[(1~{S},5~{R})-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile
SMILES	C(#N)c1ccc(c2c1cccc2)N3C4CCC3CC(C4)O
Canonical_SMILES	N#Cc1ccc(c2c1cccc2)N1[C@@H]2CC[C@H]1C[C@H](C2)O
InChI	1/C18H18N2O/c19-11-12-5-8-18(17-4-2-1-3-16(12)17)20-13-6-7-14(20)10-15(21)9-13/h1-5,8,13-15,21H,6-7,9-10H2
InChI_3D	1S/C18H18N2O/c19-11-12-5-8-18(17-4-2-1-3-16(12)17)20-13-6-7-14(20)10-15(21)9-13/h1-5,8,13-15,21H,6-7,9-10H2/t13-,14+,15+
AuxInfo	1/0/N:2,3,5,6,4,12,13,7,14,15,1,8,16,17,18,9,10,11,19,20,21/E:(6,7)(9,10)(13,14)/rA:39cCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/rB:;d2;;s2;s3;s4;s1d4;d5s8;d6s9;d7s10;;s12;;;s12s14;s13s15;s14s15;t1;s11s16s17;s18;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s21;/rC:-2.3575,7.8216,0;.3763,6.5758,0;.4715,5.5746,0;-3.0827,6.2448,0;-.5348,6.9893,0;-.3445,4.987,0;-2.9862,5.2437,0;-2.263,6.8261,0;-1.353,6.4114,0;-1.2565,5.4104,0;-2.0701,4.8241,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;-.8184,.9864,0;-1.6002,2.4331,0;-2.1336,1.3957,0;;-2.452,8.8171,0;-1.9728,3.8288,0;.9876,-.1572,0;.7833,6.8663,0;.9268,5.368,0;-3.5374,6.4528,0;-.5819,7.487,0;-.2971,4.4892,0;-3.3935,4.9538,0;-3.7918,1.7539,0;-3.3682,2.1899,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-.8993,.493,0;-1.2438,.7236,0;-1.2032,2.7371,0;-2.1118,.8962,0;-.2476,-.4344,0;1.3025,.2312,0;
Duplicates	DB13935
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13935.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13935.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13935.sdf