CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05513_p0 (5478)

Formula C₂₂H₄₄N₂

MW 336.6

InChIKey SERHTTSLBVGRBY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 69

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.86

logP 5.5089

PSA 6.48

MR 112.827

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.52839

PM7_Total_Energy_ev -3669.79652

PM7_Electronic_Energy_ev -35495.98178

PM7_Dipole_Debye 1.0942

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.309

PM7_LUMO_Energy_ev 3.154

PM7_COSMO_Area_square_ang 407

PM7_COSMO_Volue_cubic_ang 505.59

PM7_Electron_Affinity_ev -3.154

PM7_Ionization_Energy_ev 8.309

PM7_Energy_Gap_ev 11.463

PM7_Global_Hardness_ev 5.7315

PM7_Global_Softness_ev 0.17447439588240427

PM7_Chemical_Potential_ev -2.5775

PM7_Electronigativity_ev 2.5775

PM7_Back_Donation_Energy_ev -1.432875

PM7_Electrophilicity_ev 0.5795608697548634

OPENEYE_Name 3-[(2~{R})-8,8-dipropyl-2-azaspiro[4.5]decan-2-yl]-~{N},~{N}-diethyl-propan-1-amine

SMILES C1CC(CCC12CCN(C2)CCCN(CC)CC)(CCC)CCC

Canonical_SMILES CCCC1(CCC)CCC2(CC1)CCN(C2)CCCN(CC)CC

InChI 1/C22H44N2/c1-5-10-21(11-6-2)12-14-22(15-13-21)16-19-24(20-22)18-9-17-23(7-3)8-4/h5-20H2,1-4H3

InChI_3D 1S/C22H44N2/c1-5-10-21(11-6-2)12-14-22(15-13-21)16-19-24(20-22)18-9-17-23(7-3)8-4/h5-20H2,1-4H3

AuxInfo 1/0/N:10,11,12,13,16,17,20,21,18,14,15,3,4,1,2,5,22,19,6,7,9,8,24,23/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)/rA:68cCCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;;s1s2s5s7;s3s4;;;;;s9;s9;s10s14;s11s15;;s18;s12;s13;s18;s6s7s19;s20s21s22;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:1.5163,-.869,0;1.5163,.8746,0;.5073,-.869,0;.5073,.8746,0;2.6088,.8144,0;3.57,.5074,0;2.617,-.8182,0;2.0197,-.0049,0;;-2.8666,-2.4177,0;-2.8733,2.4097,0;6.6236,-4.8266,0;8.6458,-2.014,0;-1.3377,-1.1283,0;-1.3409,1.1245,0;-2.1021,-1.773,0;-2.1071,1.7671,0;5.1989,-1.6691,0;4.3869,-1.0853,0;6.7232,-3.8316,0;7.7343,-2.4253,0;6.0108,-2.2528,0;3.575,-.5016,0;6.8228,-2.8366,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;2.1746,1.0622,0;2.8099,1.2722,0;3.6715,.997,0;4.0675,.4576,0;2.8227,-1.2739,0;2.1853,-1.0704,0;-2.5442,-2.7999,0;-3.1889,-2.0355,0;-3.2488,-2.7401,0;-3.1946,2.0266,0;-3.2564,2.731,0;-2.552,2.7928,0;7.1211,-4.8764,0;6.1261,-4.7768,0;6.5738,-5.3241,0;8.8514,-2.4697,0;8.4401,-1.5582,0;9.1015,-1.8083,0;-1.6601,-.7461,0;-1.0154,-1.5105,0;-1.6622,.7414,0;-1.0196,1.5076,0;-2.4245,-1.3908,0;-1.7798,-2.1552,0;-2.4284,1.384,0;-1.7858,2.1502,0;4.907,-2.0751,0;5.4907,-1.2631,0;4.0951,-1.4913,0;4.6788,-.6794,0;6.2257,-3.7818,0;7.2207,-3.8814,0;7.5286,-1.9695,0;7.9399,-2.881,0;5.7189,-2.6588,0;6.3027,-1.8469,0;

Duplicates DB05513_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05513_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05513_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05513_p0.sdf

Formula	C₂₂H₄₄N₂
MW	336.6
InChIKey	SERHTTSLBVGRBY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	69
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.86
logP	5.5089
PSA	6.48
MR	112.827
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.52839
PM7_Total_Energy_ev	-3669.79652
PM7_Electronic_Energy_ev	-35495.98178
PM7_Dipole_Debye	1.0942
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.309
PM7_LUMO_Energy_ev	3.154
PM7_COSMO_Area_square_ang	407
PM7_COSMO_Volue_cubic_ang	505.59
PM7_Electron_Affinity_ev	-3.154
PM7_Ionization_Energy_ev	8.309
PM7_Energy_Gap_ev	11.463
PM7_Global_Hardness_ev	5.7315
PM7_Global_Softness_ev	0.17447439588240427
PM7_Chemical_Potential_ev	-2.5775
PM7_Electronigativity_ev	2.5775
PM7_Back_Donation_Energy_ev	-1.432875
PM7_Electrophilicity_ev	0.5795608697548634
OPENEYE_Name	3-[(2~{R})-8,8-dipropyl-2-azaspiro[4.5]decan-2-yl]-~{N},~{N}-diethyl-propan-1-amine
SMILES	C1CC(CCC12CCN(C2)CCCN(CC)CC)(CCC)CCC
Canonical_SMILES	CCCC1(CCC)CCC2(CC1)CCN(C2)CCCN(CC)CC
InChI	1/C22H44N2/c1-5-10-21(11-6-2)12-14-22(15-13-21)16-19-24(20-22)18-9-17-23(7-3)8-4/h5-20H2,1-4H3
InChI_3D	1S/C22H44N2/c1-5-10-21(11-6-2)12-14-22(15-13-21)16-19-24(20-22)18-9-17-23(7-3)8-4/h5-20H2,1-4H3
AuxInfo	1/0/N:10,11,12,13,16,17,20,21,18,14,15,3,4,1,2,5,22,19,6,7,9,8,24,23/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)/rA:68cCCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;;s1s2s5s7;s3s4;;;;;s9;s9;s10s14;s11s15;;s18;s12;s13;s18;s6s7s19;s20s21s22;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:1.5163,-.869,0;1.5163,.8746,0;.5073,-.869,0;.5073,.8746,0;2.6088,.8144,0;3.57,.5074,0;2.617,-.8182,0;2.0197,-.0049,0;;-2.8666,-2.4177,0;-2.8733,2.4097,0;6.6236,-4.8266,0;8.6458,-2.014,0;-1.3377,-1.1283,0;-1.3409,1.1245,0;-2.1021,-1.773,0;-2.1071,1.7671,0;5.1989,-1.6691,0;4.3869,-1.0853,0;6.7232,-3.8316,0;7.7343,-2.4253,0;6.0108,-2.2528,0;3.575,-.5016,0;6.8228,-2.8366,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;2.1746,1.0622,0;2.8099,1.2722,0;3.6715,.997,0;4.0675,.4576,0;2.8227,-1.2739,0;2.1853,-1.0704,0;-2.5442,-2.7999,0;-3.1889,-2.0355,0;-3.2488,-2.7401,0;-3.1946,2.0266,0;-3.2564,2.731,0;-2.552,2.7928,0;7.1211,-4.8764,0;6.1261,-4.7768,0;6.5738,-5.3241,0;8.8514,-2.4697,0;8.4401,-1.5582,0;9.1015,-1.8083,0;-1.6601,-.7461,0;-1.0154,-1.5105,0;-1.6622,.7414,0;-1.0196,1.5076,0;-2.4245,-1.3908,0;-1.7798,-2.1552,0;-2.4284,1.384,0;-1.7858,2.1502,0;4.907,-2.0751,0;5.4907,-1.2631,0;4.0951,-1.4913,0;4.6788,-.6794,0;6.2257,-3.7818,0;7.2207,-3.8814,0;7.5286,-1.9695,0;7.9399,-2.881,0;5.7189,-2.6588,0;6.3027,-1.8469,0;
Duplicates	DB05513_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05513_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05513_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05513_p0.sdf