CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12071_p0 (9804)

Formula C₁₅H₂₀N₂

MW 228.34

InChIKey NPTIPEQJIDTVKR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 17

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.26

logP 2.8873

PSA 15.27

MR 77.9257

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.00904

PM7_Total_Energy_ev -2484.31018

PM7_Electronic_Energy_ev -18969.43909

PM7_Dipole_Debye 3.35247

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.49

PM7_LUMO_Energy_ev 0.658

PM7_COSMO_Area_square_ang 250.46

PM7_COSMO_Volue_cubic_ang 292.11

PM7_Electron_Affinity_ev -0.658

PM7_Ionization_Energy_ev 7.49

PM7_Energy_Gap_ev 8.148

PM7_Global_Hardness_ev 4.074

PM7_Global_Softness_ev 0.24545900834560627

PM7_Chemical_Potential_ev -3.416

PM7_Electronigativity_ev 3.416

PM7_Back_Donation_Energy_ev -1.0185

PM7_Electrophilicity_ev 1.4321374570446734

OPENEYE_Name (12~{R},16~{S})-7,10-diazatetracyclo[8.6.1.0^{5,17}.0^{12,16}]heptadeca-1,3,5(17)-triene

SMILES c1cc2c3c(c1)C4CCCC4CN3CCNC2

Canonical_SMILES C1NCc2c3N(C1)C[C@@H]1CCC[C@@H]1c3ccc2

InChI 1/C15H20N2/c1-3-11-9-16-7-8-17-10-12-4-2-5-13(12)14(6-1)15(11)17/h1,3,6,12-13,16H,2,4-5,7-10H2

InChI_3D 1S/C15H20N2/c1-3-11-9-16-7-8-17-10-12-4-2-5-13(12)14(6-1)15(11)17/h1,3,6,12-13,16H,2,4-5,7-10H2/t12-,13-/m0/s1

AuxInfo 1/0/N:1,8,2,10,9,3,11,12,7,13,4,15,14,5,6,16,17/rA:37cCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;;s8;s8;;s11;;s5s9;s10s13s14;s7s11;s6s12s13;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;1.5,-.866,0;1,-1.7321,0;-.7219,-2.2632,0;4.0827,-.5296,0;3.1691,-.1229,0;3.9781,-1.5241,0;.1791,-3.8237,0;1.1347,-3.5289,0;2.5,-2.5981,0;2.5,-.866,0;3,-1.7321,0;-.6472,-3.2604,0;1.5,-2.5981,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-1.1997,-2.4106,0;-.9719,-1.8302,0;4.2372,-.0541,0;4.5717,-.6336,0;2.7646,.171,0;3.4191,.3101,0;4.4781,-1.5241,0;4.0304,-2.0214,0;.4291,-4.2567,0;-.1874,-4.1638,0;1.6291,-3.6035,0;1.172,-4.0276,0;2.9698,-2.7691,0;2.4132,-3.0905,0;2.25,-1.299,0;3.2034,-1.2753,0;-1.0802,-3.5104,0;

Duplicates DB12071_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12071_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12071_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12071_p0.sdf

Formula	C₁₅H₂₀N₂
MW	228.34
InChIKey	NPTIPEQJIDTVKR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	17
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.26
logP	2.8873
PSA	15.27
MR	77.9257
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.00904
PM7_Total_Energy_ev	-2484.31018
PM7_Electronic_Energy_ev	-18969.43909
PM7_Dipole_Debye	3.35247
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.49
PM7_LUMO_Energy_ev	0.658
PM7_COSMO_Area_square_ang	250.46
PM7_COSMO_Volue_cubic_ang	292.11
PM7_Electron_Affinity_ev	-0.658
PM7_Ionization_Energy_ev	7.49
PM7_Energy_Gap_ev	8.148
PM7_Global_Hardness_ev	4.074
PM7_Global_Softness_ev	0.24545900834560627
PM7_Chemical_Potential_ev	-3.416
PM7_Electronigativity_ev	3.416
PM7_Back_Donation_Energy_ev	-1.0185
PM7_Electrophilicity_ev	1.4321374570446734
OPENEYE_Name	(12~{R},16~{S})-7,10-diazatetracyclo[8.6.1.0^{5,17}.0^{12,16}]heptadeca-1,3,5(17)-triene
SMILES	c1cc2c3c(c1)C4CCCC4CN3CCNC2
Canonical_SMILES	C1NCc2c3N(C1)C[C@@H]1CCC[C@@H]1c3ccc2
InChI	1/C15H20N2/c1-3-11-9-16-7-8-17-10-12-4-2-5-13(12)14(6-1)15(11)17/h1,3,6,12-13,16H,2,4-5,7-10H2
InChI_3D	1S/C15H20N2/c1-3-11-9-16-7-8-17-10-12-4-2-5-13(12)14(6-1)15(11)17/h1,3,6,12-13,16H,2,4-5,7-10H2/t12-,13-/m0/s1
AuxInfo	1/0/N:1,8,2,10,9,3,11,12,7,13,4,15,14,5,6,16,17/rA:37cCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;;s8;s8;;s11;;s5s9;s10s13s14;s7s11;s6s12s13;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;1.5,-.866,0;1,-1.7321,0;-.7219,-2.2632,0;4.0827,-.5296,0;3.1691,-.1229,0;3.9781,-1.5241,0;.1791,-3.8237,0;1.1347,-3.5289,0;2.5,-2.5981,0;2.5,-.866,0;3,-1.7321,0;-.6472,-3.2604,0;1.5,-2.5981,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-1.1997,-2.4106,0;-.9719,-1.8302,0;4.2372,-.0541,0;4.5717,-.6336,0;2.7646,.171,0;3.4191,.3101,0;4.4781,-1.5241,0;4.0304,-2.0214,0;.4291,-4.2567,0;-.1874,-4.1638,0;1.6291,-3.6035,0;1.172,-4.0276,0;2.9698,-2.7691,0;2.4132,-3.0905,0;2.25,-1.299,0;3.2034,-1.2753,0;-1.0802,-3.5104,0;
Duplicates	DB12071_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12071_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12071_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12071_p0.sdf