CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06766_p0 (6092)

Formula C₁₉H₂₁N₃O

MW 307.39

InChIKey MWTBKTRZPHJQLH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.59

logP 2.7171

PSA 38.13

MR 95.0385

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.50298

PM7_Total_Energy_ev -3469.51678

PM7_Electronic_Energy_ev -28142.6824

PM7_Dipole_Debye 7.4693

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.933

PM7_LUMO_Energy_ev -0.429

PM7_COSMO_Area_square_ang 320.67

PM7_COSMO_Volue_cubic_ang 380.22

PM7_Electron_Affinity_ev 0.429

PM7_Ionization_Energy_ev 8.933

PM7_Energy_Gap_ev 8.504

PM7_Global_Hardness_ev 4.252

PM7_Global_Softness_ev 0.23518344308560676

PM7_Chemical_Potential_ev -4.681

PM7_Electronigativity_ev 4.681

PM7_Back_Donation_Energy_ev -1.063

PM7_Electrophilicity_ev 2.576641698024459

OPENEYE_Name 11-(1-methyl-4-piperidylidene)-5,6-dihydroimidazo[2,1-b][3]benzazepine-3-carbaldehyde

SMILES c1ccc2c(c1)C(=C3CCN(CC3)C)c4ncc(n4CC2)C=O

Canonical_SMILES O=Cc1cnc2n1CCc1c(C2=C2CCN(CC2)C)cccc1

InChI 1/C19H21N3O/c1-21-9-6-15(7-10-21)18-17-5-3-2-4-14(17)8-11-22-16(13-23)12-20-19(18)22/h2-5,12-13H,6-11H2,1H3

InChI_3D 1S/C19H21N3O/c1-21-9-6-15(7-10-21)18-17-5-3-2-4-14(17)8-11-22-16(13-23)12-20-19(18)22/h2-5,12-13H,6-11H2,1H3

AuxInfo 1/0/N:19,2,1,4,3,14,15,13,17,18,16,5,12,7,11,8,6,10,9,20,22,21,23/E:(6,7)(9,10)/rA:44nCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5;;s6s9;d10;s8;s7;s11;s11;s13;s14;s15;;s5d9;s8s9s16;s17s18s19;d12;s1;s2;s3;s4;s5;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:2.5896,-1.7985,0;2.8121,-2.7734,0;1.634,-1.5037,0;2.0791,-3.4536,0;-2.5125,-2.3289,0;.901,-2.1839,0;1.1235,-3.1588,0;-2.1195,-3.2484,0;-.901,-2.1839,0;0,-1.75,0;;-2.6324,-4.1069,0;.5,-3.9406,0;-.8675,.4975,0;.8675,.4975,0;-.5,-3.9406,0;-.8675,1.5027,0;.8675,1.5027,0;0,3.0104,0;-1.7594,-1.671,0;-1.1235,-3.1588,0;0,2.0104,0;-3.6323,-4.0919,0;2.9561,-1.4584,0;3.2899,-2.9208,0;1.5228,-1.0162,0;2.1903,-3.941,0;-3,-2.2177,0;-2.3889,-4.5436,0;.9505,-4.1576,0;.3887,-4.4281,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-.3887,-4.4281,0;-.9505,-4.1576,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;

Duplicates DB06766_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06766_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06766_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06766_p0.sdf

Formula	C₁₉H₂₁N₃O
MW	307.39
InChIKey	MWTBKTRZPHJQLH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.59
logP	2.7171
PSA	38.13
MR	95.0385
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.50298
PM7_Total_Energy_ev	-3469.51678
PM7_Electronic_Energy_ev	-28142.6824
PM7_Dipole_Debye	7.4693
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.933
PM7_LUMO_Energy_ev	-0.429
PM7_COSMO_Area_square_ang	320.67
PM7_COSMO_Volue_cubic_ang	380.22
PM7_Electron_Affinity_ev	0.429
PM7_Ionization_Energy_ev	8.933
PM7_Energy_Gap_ev	8.504
PM7_Global_Hardness_ev	4.252
PM7_Global_Softness_ev	0.23518344308560676
PM7_Chemical_Potential_ev	-4.681
PM7_Electronigativity_ev	4.681
PM7_Back_Donation_Energy_ev	-1.063
PM7_Electrophilicity_ev	2.576641698024459
OPENEYE_Name	11-(1-methyl-4-piperidylidene)-5,6-dihydroimidazo[2,1-b][3]benzazepine-3-carbaldehyde
SMILES	c1ccc2c(c1)C(=C3CCN(CC3)C)c4ncc(n4CC2)C=O
Canonical_SMILES	O=Cc1cnc2n1CCc1c(C2=C2CCN(CC2)C)cccc1
InChI	1/C19H21N3O/c1-21-9-6-15(7-10-21)18-17-5-3-2-4-14(17)8-11-22-16(13-23)12-20-19(18)22/h2-5,12-13H,6-11H2,1H3
InChI_3D	1S/C19H21N3O/c1-21-9-6-15(7-10-21)18-17-5-3-2-4-14(17)8-11-22-16(13-23)12-20-19(18)22/h2-5,12-13H,6-11H2,1H3
AuxInfo	1/0/N:19,2,1,4,3,14,15,13,17,18,16,5,12,7,11,8,6,10,9,20,22,21,23/E:(6,7)(9,10)/rA:44nCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5;;s6s9;d10;s8;s7;s11;s11;s13;s14;s15;;s5d9;s8s9s16;s17s18s19;d12;s1;s2;s3;s4;s5;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:2.5896,-1.7985,0;2.8121,-2.7734,0;1.634,-1.5037,0;2.0791,-3.4536,0;-2.5125,-2.3289,0;.901,-2.1839,0;1.1235,-3.1588,0;-2.1195,-3.2484,0;-.901,-2.1839,0;0,-1.75,0;;-2.6324,-4.1069,0;.5,-3.9406,0;-.8675,.4975,0;.8675,.4975,0;-.5,-3.9406,0;-.8675,1.5027,0;.8675,1.5027,0;0,3.0104,0;-1.7594,-1.671,0;-1.1235,-3.1588,0;0,2.0104,0;-3.6323,-4.0919,0;2.9561,-1.4584,0;3.2899,-2.9208,0;1.5228,-1.0162,0;2.1903,-3.941,0;-3,-2.2177,0;-2.3889,-4.5436,0;.9505,-4.1576,0;.3887,-4.4281,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-.3887,-4.4281,0;-.9505,-4.1576,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;
Duplicates	DB06766_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06766_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06766_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06766_p0.sdf