CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13489_p7 (11248)

Formula C₁₉H₂₅N₂

MW 281.42

InChIKey VZSXTYKGYWISGQ-KUNGAOKSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.32

logP 3.9395

PSA 7.68

MR 94.8307

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 192.59799

PM7_Total_Energy_ev -3036.47712

PM7_Electronic_Energy_ev -25150.38412

PM7_Dipole_Debye 14.95896

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.928

PM7_LUMO_Energy_ev -3.819

PM7_COSMO_Area_square_ang 319.9

PM7_COSMO_Volue_cubic_ang 380.83

PM7_Electron_Affinity_ev 3.819

PM7_Ionization_Energy_ev 10.928

PM7_Energy_Gap_ev 7.109

PM7_Global_Hardness_ev 3.5545

PM7_Global_Softness_ev 0.2813335208890139

PM7_Chemical_Potential_ev -7.3735

PM7_Electronigativity_ev 7.3735

PM7_Back_Donation_Energy_ev -0.888625

PM7_Electrophilicity_ev 7.647841081727388

OPENEYE_Name ~{N}-benzyl-1-methyl-~{N}-phenyl-piperidin-1-ium-4-amine

SMILES c1ccc(cc1)CN(c2ccccc2)C3CC[NH+](CC3)C

Canonical_SMILES C[N@@H+]1CC[C@H](CC1)N(c1ccccc1)Cc1ccccc1

InChI 1/C19H24N2/c1-20-14-12-19(13-15-20)21(18-10-6-3-7-11-18)16-17-8-4-2-5-9-17/h2-11,19H,12-16H2,1H3/p+1/fC19H25N2/h20H/q+1

InChI_3D 1S/C19H24N2/c1-20-14-12-19(13-15-20)21(18-10-6-3-7-11-18)16-17-8-4-2-5-9-17/h2-11,19H,12-16H2,1H3/p+1

AuxInfo 1/1/N:18,1,2,3,4,5,6,7,8,9,10,13,14,15,16,19,11,12,17,20,21/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCN+NHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s13;s14;s13s14;;s11;s15s16s18;s12s17s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;/rC:5.0737,-.6491,0;.0912,-4.1695,0;4.7335,-1.5895,0;4.4339,.1195,0;-.5531,-3.4047,0;1.0767,-3.9997,0;3.7434,-1.7631,0;3.4438,-.0541,0;-.2083,-2.4604,0;1.4214,-3.0554,0;3.0935,-.9963,0;.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1275,3.3488,0;2.1086,-1.169,0;0,2.0104,0;1.1236,-1.3417,0;5.5662,-.5627,0;-.0802,-4.6392,0;5.0551,-1.9723,0;4.606,.5889,0;-1.0454,-3.4918,0;1.3972,-4.3835,0;3.5733,-2.2332,0;3.1239,.3301,0;-.5305,-2.0781,0;1.9142,-2.9705,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;2.1949,-1.6615,0;2.0222,-.6765,0;.3221,2.3928,0;

Duplicates DB13489_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13489_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13489_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13489_p7.sdf

Formula	C₁₉H₂₅N₂
MW	281.42
InChIKey	VZSXTYKGYWISGQ-KUNGAOKSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.32
logP	3.9395
PSA	7.68
MR	94.8307
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	192.59799
PM7_Total_Energy_ev	-3036.47712
PM7_Electronic_Energy_ev	-25150.38412
PM7_Dipole_Debye	14.95896
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.928
PM7_LUMO_Energy_ev	-3.819
PM7_COSMO_Area_square_ang	319.9
PM7_COSMO_Volue_cubic_ang	380.83
PM7_Electron_Affinity_ev	3.819
PM7_Ionization_Energy_ev	10.928
PM7_Energy_Gap_ev	7.109
PM7_Global_Hardness_ev	3.5545
PM7_Global_Softness_ev	0.2813335208890139
PM7_Chemical_Potential_ev	-7.3735
PM7_Electronigativity_ev	7.3735
PM7_Back_Donation_Energy_ev	-0.888625
PM7_Electrophilicity_ev	7.647841081727388
OPENEYE_Name	~{N}-benzyl-1-methyl-~{N}-phenyl-piperidin-1-ium-4-amine
SMILES	c1ccc(cc1)CN(c2ccccc2)C3CC[NH+](CC3)C
Canonical_SMILES	C[N@@H+]1CC[C@H](CC1)N(c1ccccc1)Cc1ccccc1
InChI	1/C19H24N2/c1-20-14-12-19(13-15-20)21(18-10-6-3-7-11-18)16-17-8-4-2-5-9-17/h2-11,19H,12-16H2,1H3/p+1/fC19H25N2/h20H/q+1
InChI_3D	1S/C19H24N2/c1-20-14-12-19(13-15-20)21(18-10-6-3-7-11-18)16-17-8-4-2-5-9-17/h2-11,19H,12-16H2,1H3/p+1
AuxInfo	1/1/N:18,1,2,3,4,5,6,7,8,9,10,13,14,15,16,19,11,12,17,20,21/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCN+NHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s13;s14;s13s14;;s11;s15s16s18;s12s17s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;/rC:5.0737,-.6491,0;.0912,-4.1695,0;4.7335,-1.5895,0;4.4339,.1195,0;-.5531,-3.4047,0;1.0767,-3.9997,0;3.7434,-1.7631,0;3.4438,-.0541,0;-.2083,-2.4604,0;1.4214,-3.0554,0;3.0935,-.9963,0;.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1275,3.3488,0;2.1086,-1.169,0;0,2.0104,0;1.1236,-1.3417,0;5.5662,-.5627,0;-.0802,-4.6392,0;5.0551,-1.9723,0;4.606,.5889,0;-1.0454,-3.4918,0;1.3972,-4.3835,0;3.5733,-2.2332,0;3.1239,.3301,0;-.5305,-2.0781,0;1.9142,-2.9705,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;2.1949,-1.6615,0;2.0222,-.6765,0;.3221,2.3928,0;
Duplicates	DB13489_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13489_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13489_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13489_p7.sdf