CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00719_p7 (800)

Formula C₂₀H₂₃N₂

MW 291.42

InChIKey SEBMTIQKRHYNIT-ICODUSJUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.72

logP 3.8598

PSA 17.33

MR 96.3277

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 199.4308

PM7_Total_Energy_ev -3132.5969

PM7_Electronic_Energy_ev -26182.34516

PM7_Dipole_Debye 15.06822

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.738

PM7_LUMO_Energy_ev -3.635

PM7_COSMO_Area_square_ang 315.38

PM7_COSMO_Volue_cubic_ang 377.28

PM7_Electron_Affinity_ev 3.635

PM7_Ionization_Energy_ev 11.738

PM7_Energy_Gap_ev 8.103

PM7_Global_Hardness_ev 4.0515

PM7_Global_Softness_ev 0.2468221646303838

PM7_Chemical_Potential_ev -7.6865

PM7_Electronigativity_ev 7.6865

PM7_Back_Donation_Energy_ev -1.012875

PM7_Electrophilicity_ev 7.291408398124152

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

SMILES c1ccc2c(c1)C(=C3CC[NH+](CC3)C)c4c(cccn4)CC2

Canonical_SMILES C[N@@H+]1CC/C(=C/2c3ccccc3CCc3c2nccc3)/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/p+1/fC20H23N2/h22H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHH/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;s22;/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;-1.6667,-6.152,0;-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;-1.2858,-5.8281,0;-2.0477,-6.4758,0;-1.3429,-6.5329,0;-3.1206,-5.2024,0;

Duplicates DB00719_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00719_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00719_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00719_p7.sdf

Formula	C₂₀H₂₃N₂
MW	291.42
InChIKey	SEBMTIQKRHYNIT-ICODUSJUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.72
logP	3.8598
PSA	17.33
MR	96.3277
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	199.4308
PM7_Total_Energy_ev	-3132.5969
PM7_Electronic_Energy_ev	-26182.34516
PM7_Dipole_Debye	15.06822
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.738
PM7_LUMO_Energy_ev	-3.635
PM7_COSMO_Area_square_ang	315.38
PM7_COSMO_Volue_cubic_ang	377.28
PM7_Electron_Affinity_ev	3.635
PM7_Ionization_Energy_ev	11.738
PM7_Energy_Gap_ev	8.103
PM7_Global_Hardness_ev	4.0515
PM7_Global_Softness_ev	0.2468221646303838
PM7_Chemical_Potential_ev	-7.6865
PM7_Electronigativity_ev	7.6865
PM7_Back_Donation_Energy_ev	-1.012875
PM7_Electrophilicity_ev	7.291408398124152
OPENEYE_Name	2-(1-methylpiperidin-1-ium-4-ylidene)-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaene
SMILES	c1ccc2c(c1)C(=C3CC[NH+](CC3)C)c4c(cccn4)CC2
Canonical_SMILES	C[N@@H+]1CC/C(=C/2c3ccccc3CCc3c2nccc3)/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/p+1/fC20H23N2/h22H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHH/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;s22;/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;-1.6667,-6.152,0;-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;-1.2858,-5.8281,0;-2.0477,-6.4758,0;-1.3429,-6.5329,0;-3.1206,-5.2024,0;
Duplicates	DB00719_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00719_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00719_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00719_p7.sdf