CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13439_p7 (11189)

Formula C₂₀H₂₆N

MW 280.43

InChIKey JXJPYHDHJZJWRI-WYEDCNIJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 5.34

logP 4.8466

PSA 4.44

MR 95.2037

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 169.27153

PM7_Total_Energy_ev -2987.39967

PM7_Electronic_Energy_ev -24168.84747

PM7_Dipole_Debye 12.93148

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.784

PM7_LUMO_Energy_ev -3.61

PM7_COSMO_Area_square_ang 334.98

PM7_COSMO_Volue_cubic_ang 381.75

PM7_Electron_Affinity_ev 3.61

PM7_Ionization_Energy_ev 11.784

PM7_Energy_Gap_ev 8.174

PM7_Global_Hardness_ev 4.087

PM7_Global_Softness_ev 0.24467824810374358

PM7_Chemical_Potential_ev -7.697

PM7_Electronigativity_ev 7.697

PM7_Back_Donation_Energy_ev -1.02175

PM7_Electrophilicity_ev 7.247835698556399

OPENEYE_Name 1-(3,3-diphenylpropyl)piperidin-1-ium

SMILES c1ccc(cc1)C(c2ccccc2)CC[NH+]3CCCCC3

Canonical_SMILES C1CC[NH+](CC1)CCC(c1ccccc1)c1ccccc1

InChI 1/C20H25N/c1-4-10-18(11-5-1)20(19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1-2,4-7,10-13,20H,3,8-9,14-17H2/p+1/fC20H26N/h21H/q+1

InChI_3D 1S/C20H25N/c1-4-10-18(11-5-1)20(19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1-2,4-7,10-13,20H,3,8-9,14-17H2/p+1

AuxInfo 1/1/N:1,2,13,3,4,5,6,14,15,7,8,9,10,18,16,17,19,11,12,20,21/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(15,16)(18,19)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;s13;s14;s15;;s18;s11s12s18;s16s17s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;/rC:.4598,7.3011,0;-5.292,2.4555,0;.6382,6.3171,0;-.4796,7.644,0;-5.4704,3.4395,0;-4.3526,2.1126,0;-.1305,5.6695,0;-1.2484,6.9964,0;-4.7017,4.0871,0;-3.5838,2.7603,0;-1.0777,6.0058,0;-3.7545,3.7508,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.4161,4.8783,0;0,2.0104,0;.8422,7.6233,0;-5.6744,2.1334,0;1.1086,6.1477,0;-.5667,8.1364,0;-5.9408,3.6089,0;-4.2655,1.6203,0;-.0413,5.1775,0;-1.7181,7.1679,0;-4.7909,4.5791,0;-3.1141,2.5888,0;.321,-.3833,0;-.321,-.3833,0;-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;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.7382,5.2607,0;.3221,2.3928,0;

Duplicates DB13439_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13439_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13439_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13439_p7.sdf

Formula	C₂₀H₂₆N
MW	280.43
InChIKey	JXJPYHDHJZJWRI-WYEDCNIJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	5.34
logP	4.8466
PSA	4.44
MR	95.2037
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	169.27153
PM7_Total_Energy_ev	-2987.39967
PM7_Electronic_Energy_ev	-24168.84747
PM7_Dipole_Debye	12.93148
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.784
PM7_LUMO_Energy_ev	-3.61
PM7_COSMO_Area_square_ang	334.98
PM7_COSMO_Volue_cubic_ang	381.75
PM7_Electron_Affinity_ev	3.61
PM7_Ionization_Energy_ev	11.784
PM7_Energy_Gap_ev	8.174
PM7_Global_Hardness_ev	4.087
PM7_Global_Softness_ev	0.24467824810374358
PM7_Chemical_Potential_ev	-7.697
PM7_Electronigativity_ev	7.697
PM7_Back_Donation_Energy_ev	-1.02175
PM7_Electrophilicity_ev	7.247835698556399
OPENEYE_Name	1-(3,3-diphenylpropyl)piperidin-1-ium
SMILES	c1ccc(cc1)C(c2ccccc2)CC[NH+]3CCCCC3
Canonical_SMILES	C1CC[NH+](CC1)CCC(c1ccccc1)c1ccccc1
InChI	1/C20H25N/c1-4-10-18(11-5-1)20(19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1-2,4-7,10-13,20H,3,8-9,14-17H2/p+1/fC20H26N/h21H/q+1
InChI_3D	1S/C20H25N/c1-4-10-18(11-5-1)20(19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1-2,4-7,10-13,20H,3,8-9,14-17H2/p+1
AuxInfo	1/1/N:1,2,13,3,4,5,6,14,15,7,8,9,10,18,16,17,19,11,12,20,21/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(15,16)(18,19)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;s13;s14;s15;;s18;s11s12s18;s16s17s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;/rC:.4598,7.3011,0;-5.292,2.4555,0;.6382,6.3171,0;-.4796,7.644,0;-5.4704,3.4395,0;-4.3526,2.1126,0;-.1305,5.6695,0;-1.2484,6.9964,0;-4.7017,4.0871,0;-3.5838,2.7603,0;-1.0777,6.0058,0;-3.7545,3.7508,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.4161,4.8783,0;0,2.0104,0;.8422,7.6233,0;-5.6744,2.1334,0;1.1086,6.1477,0;-.5667,8.1364,0;-5.9408,3.6089,0;-4.2655,1.6203,0;-.0413,5.1775,0;-1.7181,7.1679,0;-4.7909,4.5791,0;-3.1141,2.5888,0;.321,-.3833,0;-.321,-.3833,0;-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;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.7382,5.2607,0;.3221,2.3928,0;
Duplicates	DB13439_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13439_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13439_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13439_p7.sdf