CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01090 (1275)

Formula C₁₅H₃₂N₂

MW 240.43

InChIKey XSBSKEQEUFOSDD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 49

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.06

logP 2.5551

PSA 0

MR 85.727

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 305.93025

PM7_Total_Energy_ev -2632.66085

PM7_Electronic_Energy_ev -20566.23935

PM7_Dipole_Debye 0.41026

PM7_Point_Group C2

PM7_HOMO_Energy_ev -17.742

PM7_LUMO_Energy_ev -5.859

PM7_COSMO_Area_square_ang 315.6

PM7_COSMO_Volue_cubic_ang 354.91

PM7_Electron_Affinity_ev 5.859

PM7_Ionization_Energy_ev 17.742

PM7_Energy_Gap_ev 11.883

PM7_Global_Hardness_ev 5.9415

PM7_Global_Softness_ev 0.16830766641420516

PM7_Chemical_Potential_ev -11.8005

PM7_Electronigativity_ev 11.8005

PM7_Back_Donation_Energy_ev -1.485375

PM7_Electrophilicity_ev 11.718572772027265

OPENEYE_Name 1-methyl-1-[5-(1-methylpyrrolidin-1-ium-1-yl)pentyl]pyrrolidin-1-ium

SMILES C1CC[N+](C1)(C)CCCCC[N+]2(CCCC2)C

Canonical_SMILES C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1

InChI 1/C15H32N2/c1-16(12-6-7-13-16)10-4-3-5-11-17(2)14-8-9-15-17/h3-15H2,1-2H3/q+2

InChI_3D 1S/C15H32N2/c1-16(12-6-7-13-16)10-4-3-5-11-17(2)14-8-9-15-17/h3-15H2,1-2H3/q+2

AuxInfo 1/0/N:9,10,11,12,13,1,2,3,4,14,15,5,6,7,8,16,17/E:(1,2)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(16,17)/CRV:16+1,17+1/rA:49nCCCCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s1;s2;s3;s4;;;;s11;s11;s12;s13;s5s6s9s14;s7s8s10s15;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;1.0015,0,0;6.0151,8.6632,0;5.0136,8.6632,0;-.3065,.9518,0;1.3133,.9518,0;6.3216,7.7114,0;4.7018,7.7114,0;-.673,2.8406,0;6.6881,5.8227,0;3.0076,4.3316,0;2.3391,3.5879,0;3.676,5.0754,0;1.6706,2.8441,0;4.3445,5.8191,0;.5008,1.5426,0;5.5143,7.1206,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;5.9633,9.1606,0;6.5044,8.7663,0;4.5247,8.768,0;5.0663,9.1605,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;6.7785,7.9145,0;6.5722,7.2788,0;4.4514,7.2787,0;4.2454,7.9156,0;-.3021,3.1759,0;-1.0438,2.5052,0;-1.0084,3.2114,0;7.059,6.1581,0;6.3173,5.4873,0;7.0235,5.4518,0;2.6357,4.6659,0;3.3794,3.9974,0;2.711,3.2536,0;1.9672,3.9221,0;3.3042,5.4096,0;4.0479,4.7411,0;2.0425,2.5099,0;1.2988,3.1784,0;3.9726,6.1533,0;4.7164,5.4849,0;

Duplicates DB01090

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01090.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01090.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01090.sdf

Formula	C₁₅H₃₂N₂
MW	240.43
InChIKey	XSBSKEQEUFOSDD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	49
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.06
logP	2.5551
PSA	0
MR	85.727
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	305.93025
PM7_Total_Energy_ev	-2632.66085
PM7_Electronic_Energy_ev	-20566.23935
PM7_Dipole_Debye	0.41026
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-17.742
PM7_LUMO_Energy_ev	-5.859
PM7_COSMO_Area_square_ang	315.6
PM7_COSMO_Volue_cubic_ang	354.91
PM7_Electron_Affinity_ev	5.859
PM7_Ionization_Energy_ev	17.742
PM7_Energy_Gap_ev	11.883
PM7_Global_Hardness_ev	5.9415
PM7_Global_Softness_ev	0.16830766641420516
PM7_Chemical_Potential_ev	-11.8005
PM7_Electronigativity_ev	11.8005
PM7_Back_Donation_Energy_ev	-1.485375
PM7_Electrophilicity_ev	11.718572772027265
OPENEYE_Name	1-methyl-1-[5-(1-methylpyrrolidin-1-ium-1-yl)pentyl]pyrrolidin-1-ium
SMILES	C1CC[N+](C1)(C)CCCCC[N+]2(CCCC2)C
Canonical_SMILES	C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1
InChI	1/C15H32N2/c1-16(12-6-7-13-16)10-4-3-5-11-17(2)14-8-9-15-17/h3-15H2,1-2H3/q+2
InChI_3D	1S/C15H32N2/c1-16(12-6-7-13-16)10-4-3-5-11-17(2)14-8-9-15-17/h3-15H2,1-2H3/q+2
AuxInfo	1/0/N:9,10,11,12,13,1,2,3,4,14,15,5,6,7,8,16,17/E:(1,2)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(16,17)/CRV:16+1,17+1/rA:49nCCCCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s1;s2;s3;s4;;;;s11;s11;s12;s13;s5s6s9s14;s7s8s10s15;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;1.0015,0,0;6.0151,8.6632,0;5.0136,8.6632,0;-.3065,.9518,0;1.3133,.9518,0;6.3216,7.7114,0;4.7018,7.7114,0;-.673,2.8406,0;6.6881,5.8227,0;3.0076,4.3316,0;2.3391,3.5879,0;3.676,5.0754,0;1.6706,2.8441,0;4.3445,5.8191,0;.5008,1.5426,0;5.5143,7.1206,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;5.9633,9.1606,0;6.5044,8.7663,0;4.5247,8.768,0;5.0663,9.1605,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;6.7785,7.9145,0;6.5722,7.2788,0;4.4514,7.2787,0;4.2454,7.9156,0;-.3021,3.1759,0;-1.0438,2.5052,0;-1.0084,3.2114,0;7.059,6.1581,0;6.3173,5.4873,0;7.0235,5.4518,0;2.6357,4.6659,0;3.3794,3.9974,0;2.711,3.2536,0;1.9672,3.9221,0;3.3042,5.4096,0;4.0479,4.7411,0;2.0425,2.5099,0;1.2988,3.1784,0;3.9726,6.1533,0;4.7164,5.4849,0;
Duplicates	DB01090
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01090.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01090.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01090.sdf