CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12071_p7 (9805)

Formula C₁₅H₂₁N₂

MW 229.34

InChIKey NPTIPEQJIDTVKR-CKODPMGQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 17

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.26

logP 3.1015

PSA 19.85

MR 78.8884

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 168.66697

PM7_Total_Energy_ev -2491.90733

PM7_Electronic_Energy_ev -19409.49438

PM7_Dipole_Debye 10.90242

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.641

PM7_LUMO_Energy_ev -3.459

PM7_COSMO_Area_square_ang 248.86

PM7_COSMO_Volue_cubic_ang 293.54

PM7_Electron_Affinity_ev 3.459

PM7_Ionization_Energy_ev 11.641

PM7_Energy_Gap_ev 8.182

PM7_Global_Hardness_ev 4.091

PM7_Global_Softness_ev 0.24443901246638963

PM7_Chemical_Potential_ev -7.55

PM7_Electronigativity_ev 7.55

PM7_Back_Donation_Energy_ev -1.02275

PM7_Electrophilicity_ev 6.966817404057688

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

SMILES c1cc2c3c(c1)C4CCCC4CN3CC[NH2+]C2

Canonical_SMILES C1[NH2+]Cc2c3N(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/p+1/fC15H21N2/h16H/q+1

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/p+1/t12-,13-/m0/s1

AuxInfo 1/1/N:1,8,2,10,9,3,11,12,7,13,4,15,14,5,6,16,17/F:m/rA:38cCCCCCCCCCCCCCCCN+NHHHHHHHHHHHHHHHHHHHHH/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;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;-.8298,-3.7258,0;-1.1416,-3.1859,0;

Duplicates DB12071_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12071_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12071_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12071_p7.sdf

Formula	C₁₅H₂₁N₂
MW	229.34
InChIKey	NPTIPEQJIDTVKR-CKODPMGQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	17
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.26
logP	3.1015
PSA	19.85
MR	78.8884
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	168.66697
PM7_Total_Energy_ev	-2491.90733
PM7_Electronic_Energy_ev	-19409.49438
PM7_Dipole_Debye	10.90242
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.641
PM7_LUMO_Energy_ev	-3.459
PM7_COSMO_Area_square_ang	248.86
PM7_COSMO_Volue_cubic_ang	293.54
PM7_Electron_Affinity_ev	3.459
PM7_Ionization_Energy_ev	11.641
PM7_Energy_Gap_ev	8.182
PM7_Global_Hardness_ev	4.091
PM7_Global_Softness_ev	0.24443901246638963
PM7_Chemical_Potential_ev	-7.55
PM7_Electronigativity_ev	7.55
PM7_Back_Donation_Energy_ev	-1.02275
PM7_Electrophilicity_ev	6.966817404057688
OPENEYE_Name	(10~{S},12~{R},16~{S})-10-aza-7-azoniatetracyclo[8.6.1.0^{5,17}.0^{12,16}]heptadeca-1,3,5(17)-triene
SMILES	c1cc2c3c(c1)C4CCCC4CN3CC[NH2+]C2
Canonical_SMILES	C1[NH2+]Cc2c3N(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/p+1/fC15H21N2/h16H/q+1
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/p+1/t12-,13-/m0/s1
AuxInfo	1/1/N:1,8,2,10,9,3,11,12,7,13,4,15,14,5,6,16,17/F:m/rA:38cCCCCCCCCCCCCCCCN+NHHHHHHHHHHHHHHHHHHHHH/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;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;-.8298,-3.7258,0;-1.1416,-3.1859,0;
Duplicates	DB12071_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12071_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12071_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12071_p7.sdf