CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06148_s0_p0 (5669)

Formula C₁₈H₂₀N₂

MW 264.37

InChIKey UEQUQVLFIPOEMF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.18

logP 3.0868

PSA 6.48

MR 90.2

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 69.14682

PM7_Total_Energy_ev -2852.12772

PM7_Electronic_Energy_ev -22580.6279

PM7_Dipole_Debye 1.48817

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.847

PM7_LUMO_Energy_ev 0.164

PM7_COSMO_Area_square_ang 288.46

PM7_COSMO_Volue_cubic_ang 337.31

PM7_Electron_Affinity_ev -0.164

PM7_Ionization_Energy_ev 7.847

PM7_Energy_Gap_ev 8.011

PM7_Global_Hardness_ev 4.0055

PM7_Global_Softness_ev 0.24965672200724004

PM7_Chemical_Potential_ev -3.8415

PM7_Electronigativity_ev 3.8415

PM7_Back_Donation_Energy_ev -1.001375

PM7_Electrophilicity_ev 1.8421073835975534

OPENEYE_Name (5~{S},7~{R})-5-methyl-2,5-diazatetracyclo[13.4.0.0^{2,7}.0^{8,13}]nonadeca-1(19),8,10,12,15,17-hexaene

SMILES c1ccc2c(c1)Cc3ccccc3N4C2CN(CC4)C

Canonical_SMILES CN1CCN2[C@@H](C1)c1ccccc1Cc1c2cccc1

InChI 1/C18H20N2/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19/h2-9,18H,10-13H2,1H3

InChI_3D 1S/C18H20N2/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19/h2-9,18H,10-13H2,1H3/t18-/m0/s1

AuxInfo 1/0/N:18,1,3,2,4,5,7,6,8,15,14,13,16,9,11,10,12,17,20,19/rA:40cCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;s9s11;;s14;;s10s16;;s12s14s17;s15s16s18;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;/rC:;-.2319,.986,0;5.2314,.0433,0;5.4423,1.0288,0;.9712,-.2948,0;.5074,1.6773,0;4.2724,-.2641,0;4.6939,1.7071,0;1.7038,.4006,0;1.472,1.3866,0;3.5284,.4074,0;3.7392,1.3931,0;2.6192,-.0318,0;3.6067,3.0505,0;3.1042,3.9206,0;1.5956,3.0447,0;2.1035,2.1801,0;1.597,4.7828,0;3.1091,2.183,0;2.0986,3.9177,0;-.3646,-.3421,0;-.7105,1.1309,0;5.6021,-.2923,0;5.9182,1.1822,0;1.0863,-.7814,0;.3936,2.1642,0;4.1672,-.7529,0;4.7978,2.1962,0;2.9322,-.4217,0;2.3096,-.4244,0;3.9894,3.3723,0;3.9903,2.7298,0;3.0164,4.4128,0;3.5739,4.0921,0;1.2143,2.7213,0;1.2116,3.3649,0;2.3512,2.6144,0;2.0295,5.0336,0;1.1644,4.532,0;1.3462,5.2153,0;

Duplicates DB06148_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06148_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06148_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06148_s0_p0.sdf

Formula	C₁₈H₂₀N₂
MW	264.37
InChIKey	UEQUQVLFIPOEMF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.18
logP	3.0868
PSA	6.48
MR	90.2
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	69.14682
PM7_Total_Energy_ev	-2852.12772
PM7_Electronic_Energy_ev	-22580.6279
PM7_Dipole_Debye	1.48817
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.847
PM7_LUMO_Energy_ev	0.164
PM7_COSMO_Area_square_ang	288.46
PM7_COSMO_Volue_cubic_ang	337.31
PM7_Electron_Affinity_ev	-0.164
PM7_Ionization_Energy_ev	7.847
PM7_Energy_Gap_ev	8.011
PM7_Global_Hardness_ev	4.0055
PM7_Global_Softness_ev	0.24965672200724004
PM7_Chemical_Potential_ev	-3.8415
PM7_Electronigativity_ev	3.8415
PM7_Back_Donation_Energy_ev	-1.001375
PM7_Electrophilicity_ev	1.8421073835975534
OPENEYE_Name	(5~{S},7~{R})-5-methyl-2,5-diazatetracyclo[13.4.0.0^{2,7}.0^{8,13}]nonadeca-1(19),8,10,12,15,17-hexaene
SMILES	c1ccc2c(c1)Cc3ccccc3N4C2CN(CC4)C
Canonical_SMILES	CN1CCN2[C@@H](C1)c1ccccc1Cc1c2cccc1
InChI	1/C18H20N2/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19/h2-9,18H,10-13H2,1H3
InChI_3D	1S/C18H20N2/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19/h2-9,18H,10-13H2,1H3/t18-/m0/s1
AuxInfo	1/0/N:18,1,3,2,4,5,7,6,8,15,14,13,16,9,11,10,12,17,20,19/rA:40cCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;s9s11;;s14;;s10s16;;s12s14s17;s15s16s18;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;/rC:;-.2319,.986,0;5.2314,.0433,0;5.4423,1.0288,0;.9712,-.2948,0;.5074,1.6773,0;4.2724,-.2641,0;4.6939,1.7071,0;1.7038,.4006,0;1.472,1.3866,0;3.5284,.4074,0;3.7392,1.3931,0;2.6192,-.0318,0;3.6067,3.0505,0;3.1042,3.9206,0;1.5956,3.0447,0;2.1035,2.1801,0;1.597,4.7828,0;3.1091,2.183,0;2.0986,3.9177,0;-.3646,-.3421,0;-.7105,1.1309,0;5.6021,-.2923,0;5.9182,1.1822,0;1.0863,-.7814,0;.3936,2.1642,0;4.1672,-.7529,0;4.7978,2.1962,0;2.9322,-.4217,0;2.3096,-.4244,0;3.9894,3.3723,0;3.9903,2.7298,0;3.0164,4.4128,0;3.5739,4.0921,0;1.2143,2.7213,0;1.2116,3.3649,0;2.3512,2.6144,0;2.0295,5.0336,0;1.1644,4.532,0;1.3462,5.2153,0;
Duplicates	DB06148_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06148_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06148_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06148_s0_p0.sdf