CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00719_p0 (799)

Formula C₂₀H₂₂N₂

MW 290.41

InChIKey SEBMTIQKRHYNIT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.72

logP 3.6456

PSA 16.13

MR 95.365

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 62.19341

PM7_Total_Energy_ev -3125.22175

PM7_Electronic_Energy_ev -25843.49613

PM7_Dipole_Debye 4.21675

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.667

PM7_LUMO_Energy_ev -0.066

PM7_COSMO_Area_square_ang 313.9

PM7_COSMO_Volue_cubic_ang 373.65

PM7_Electron_Affinity_ev 0.066

PM7_Ionization_Energy_ev 8.667

PM7_Energy_Gap_ev 8.601

PM7_Global_Hardness_ev 4.3005

PM7_Global_Softness_ev 0.2325311010347634

PM7_Chemical_Potential_ev -4.3665

PM7_Electronigativity_ev 4.3665

PM7_Back_Donation_Energy_ev -1.075125

PM7_Electrophilicity_ev 2.216756452738054

OPENEYE_Name 2-(1-methyl-4-piperidylidene)-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaene

SMILES c1ccc2c(c1)C(=C3CCN(CC3)C)c4c(cccn4)CC2

Canonical_SMILES CN1CCC(=C2c3ccccc3CCc3c2nccc3)CC1

InChI 1/C20H22N2/c1-22-13-10-16(11-14-22)19-18-7-3-2-5-15(18)8-9-17-6-4-12-21-20(17)19/h2-7,12H,8-11,13-14H2,1H3

InChI_3D 1S/C20H22N2/c1-22-13-10-16(11-14-22)19-18-7-3-2-5-15(18)8-9-17-6-4-12-21-20(17)19/h2-7,12H,8-11,13-14H2,1H3

AuxInfo 1/0/N:20,2,1,3,5,6,4,14,15,16,17,7,18,19,9,13,10,8,12,11,21,22/E:(10,11)(13,14)/rA:44nCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;d5s8;s6;d10;s8s11;d12;s9;s10s14;s13;s13;s16;s17;;d7s11;s18s19s20;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;/rC:-.2102,-.9833,0;;-5.6612,-.0428,0;-1.1671,-1.29,0;-.7466,.6767,0;-4.9235,.647,0;-5.4299,-1.0265,0;-1.9095,-.62,0;-1.6992,.3634,0;-3.9613,.3569,0;-3.73,-.6268,0;-2.8166,-1.0582,0;-2.8089,-2.8082,0;-2.3279,1.1516,0;-3.332,1.1502,0;-1.9392,-3.3019,0;-3.6742,-3.3095,0;-1.9348,-4.3071,0;-3.6698,-4.3147,0;-2.7957,-5.8186,0;-4.4609,-1.3206,0;-2.8001,-4.8186,0;.1605,-1.3188,0;.4759,.1535,0;-6.1397,.1021,0;-1.2723,-1.7788,0;-.6427,1.1658,0;-5.0373,1.1339,0;-5.7945,-1.3686,0;-2.4396,1.639,0;-1.8775,1.3688,0;-3.783,1.3662,0;-3.2216,1.6379,0;-1.7712,-2.831,0;-1.4464,-3.3861,0;-4.1663,-3.398,0;-3.8464,-2.8401,0;-1.443,-4.2171,0;-1.7599,-4.7755,0;-3.8406,-4.7846,0;-4.1624,-4.229,0;-2.2957,-5.8164,0;-3.2957,-5.8207,0;-2.7935,-6.3185,0;

Duplicates DB00719_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00719_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00719_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00719_p0.sdf

Formula	C₂₀H₂₂N₂
MW	290.41
InChIKey	SEBMTIQKRHYNIT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.72
logP	3.6456
PSA	16.13
MR	95.365
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	62.19341
PM7_Total_Energy_ev	-3125.22175
PM7_Electronic_Energy_ev	-25843.49613
PM7_Dipole_Debye	4.21675
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.667
PM7_LUMO_Energy_ev	-0.066
PM7_COSMO_Area_square_ang	313.9
PM7_COSMO_Volue_cubic_ang	373.65
PM7_Electron_Affinity_ev	0.066
PM7_Ionization_Energy_ev	8.667
PM7_Energy_Gap_ev	8.601
PM7_Global_Hardness_ev	4.3005
PM7_Global_Softness_ev	0.2325311010347634
PM7_Chemical_Potential_ev	-4.3665
PM7_Electronigativity_ev	4.3665
PM7_Back_Donation_Energy_ev	-1.075125
PM7_Electrophilicity_ev	2.216756452738054
OPENEYE_Name	2-(1-methyl-4-piperidylidene)-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaene
SMILES	c1ccc2c(c1)C(=C3CCN(CC3)C)c4c(cccn4)CC2
Canonical_SMILES	CN1CCC(=C2c3ccccc3CCc3c2nccc3)CC1
InChI	1/C20H22N2/c1-22-13-10-16(11-14-22)19-18-7-3-2-5-15(18)8-9-17-6-4-12-21-20(17)19/h2-7,12H,8-11,13-14H2,1H3
InChI_3D	1S/C20H22N2/c1-22-13-10-16(11-14-22)19-18-7-3-2-5-15(18)8-9-17-6-4-12-21-20(17)19/h2-7,12H,8-11,13-14H2,1H3
AuxInfo	1/0/N:20,2,1,3,5,6,4,14,15,16,17,7,18,19,9,13,10,8,12,11,21,22/E:(10,11)(13,14)/rA:44nCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;d5s8;s6;d10;s8s11;d12;s9;s10s14;s13;s13;s16;s17;;d7s11;s18s19s20;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;/rC:-.2102,-.9833,0;;-5.6612,-.0428,0;-1.1671,-1.29,0;-.7466,.6767,0;-4.9235,.647,0;-5.4299,-1.0265,0;-1.9095,-.62,0;-1.6992,.3634,0;-3.9613,.3569,0;-3.73,-.6268,0;-2.8166,-1.0582,0;-2.8089,-2.8082,0;-2.3279,1.1516,0;-3.332,1.1502,0;-1.9392,-3.3019,0;-3.6742,-3.3095,0;-1.9348,-4.3071,0;-3.6698,-4.3147,0;-2.7957,-5.8186,0;-4.4609,-1.3206,0;-2.8001,-4.8186,0;.1605,-1.3188,0;.4759,.1535,0;-6.1397,.1021,0;-1.2723,-1.7788,0;-.6427,1.1658,0;-5.0373,1.1339,0;-5.7945,-1.3686,0;-2.4396,1.639,0;-1.8775,1.3688,0;-3.783,1.3662,0;-3.2216,1.6379,0;-1.7712,-2.831,0;-1.4464,-3.3861,0;-4.1663,-3.398,0;-3.8464,-2.8401,0;-1.443,-4.2171,0;-1.7599,-4.7755,0;-3.8406,-4.7846,0;-4.1624,-4.229,0;-2.2957,-5.8164,0;-3.2957,-5.8207,0;-2.7935,-6.3185,0;
Duplicates	DB00719_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00719_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00719_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00719_p0.sdf