CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05186_p7 (5364)

Formula C₂₂H₃₉N₂

MW 331.56

InChIKey JFIBVDBTCDTBRH-ZACKTMLRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 9

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.86

logP 4.0477

PSA 28.64

MR 107.439

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 109.33484

PM7_Total_Energy_ev -3595.83896

PM7_Electronic_Energy_ev -34463.98295

PM7_Dipole_Debye 11.8169

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.942

PM7_LUMO_Energy_ev -3.535

PM7_COSMO_Area_square_ang 365.98

PM7_COSMO_Volue_cubic_ang 473.03

PM7_Electron_Affinity_ev 3.535

PM7_Ionization_Energy_ev 11.942

PM7_Energy_Gap_ev 8.407

PM7_Global_Hardness_ev 4.2035

PM7_Global_Softness_ev 0.23789699060306888

PM7_Chemical_Potential_ev -7.7385

PM7_Electronigativity_ev 7.7385

PM7_Back_Donation_Energy_ev -1.050875

PM7_Electrophilicity_ev 7.123157160699417

OPENEYE_Name 2-(2-adamantylamino)ethyl-[(2~{E})-3,7-dimethylocta-2,6-dienyl]ammonium

SMILES C(=C(C)C)CCC(=CC[NH2+]CCNC1C2CC3CC(C2)CC1C3)C

Canonical_SMILES C/C(=CC[NH2+]CCN[C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3)/CCC=C(C)C

InChI 1/C22H38N2/c1-16(2)5-4-6-17(3)7-8-23-9-10-24-22-20-12-18-11-19(14-20)15-21(22)13-18/h5,7,18-24H,4,6,8-15H2,1-3H3/p+1/fC22H39N2/h23H/q+1

InChI_3D 1S/C22H38N2/c1-16(2)5-4-6-17(3)7-8-23-9-10-24-22-20-12-18-11-19(14-20)15-21(22)13-18/h5,7,18-24H,4,6,8-15H2,1-3H3/p+1/b17-7+/t18-,19+,20-,21+,22-

AuxInfo 1/1/N:15,16,17,18,1,20,2,19,22,21,5,6,7,8,9,3,4,10,11,12,13,14,24,23/E:(1,2)(12,13,14,15)(18,19)(20,21)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;w2;;;;;;s5s6s7;s5s8s9;s6s8;s7s9;s12s13;s3;s3;s4;s1;s2;s4s18;;s21;s14s21;s19s22;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;/rC:-2.237,3.2307,0;-.4964,6.3882,0;-3.2028,2.9713,0;-1.4622,6.1289,0;;2.0572,-.0972,0;1.0593,1.4236,0;1.787,.5617,0;.8413,1.9596,0;1.0628,.2973,0;.8471,.9032,0;2.775,.8067,0;1.7946,2.2928,0;2.7828,1.8886,0;-3.4611,2.0053,0;-3.9103,3.678,0;-2.1697,6.8356,0;-1.9788,4.1968,0;.2111,5.6815,0;-1.7205,5.1628,0;2.3336,3.5614,0;1.6261,4.2681,0;3.0411,2.8547,0;.9186,4.9748,0;-1.8833,2.8773,0;-.3673,6.8713,0;-.0346,-.4988,0;-.4583,.1999,0;2.4773,-.3684,0;1.8283,-.5417,0;.5804,1.2798,0;.7852,1.8418,0;2.0566,.1406,0;1.4746,.1713,0;.3446,1.9019,0;.7293,2.4469,0;1.0366,-.202,0;.3817,1.0858,0;3.2465,.6403,0;1.8076,2.7926,0;3.2783,1.8217,0;-2.9781,1.8761,0;-3.9441,2.1344,0;-3.5902,1.5222,0;-4.2637,3.3243,0;-3.557,4.0318,0;-4.2641,4.0314,0;-1.8163,7.1894,0;-2.523,6.4819,0;-2.5234,7.189,0;-1.4957,4.0676,0;-2.4618,4.3259,0;.5644,6.0353,0;-.1423,5.3278,0;-2.2035,5.292,0;-1.2374,5.0337,0;2.6869,3.9151,0;1.9802,3.2076,0;1.2727,3.9144,0;1.9794,4.6218,0;3.524,2.9843,0;1.2719,5.3286,0;.5652,4.6211,0;

Duplicates DB05186_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05186_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05186_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05186_p7.sdf

Formula	C₂₂H₃₉N₂
MW	331.56
InChIKey	JFIBVDBTCDTBRH-ZACKTMLRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	9
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.86
logP	4.0477
PSA	28.64
MR	107.439
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	109.33484
PM7_Total_Energy_ev	-3595.83896
PM7_Electronic_Energy_ev	-34463.98295
PM7_Dipole_Debye	11.8169
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.942
PM7_LUMO_Energy_ev	-3.535
PM7_COSMO_Area_square_ang	365.98
PM7_COSMO_Volue_cubic_ang	473.03
PM7_Electron_Affinity_ev	3.535
PM7_Ionization_Energy_ev	11.942
PM7_Energy_Gap_ev	8.407
PM7_Global_Hardness_ev	4.2035
PM7_Global_Softness_ev	0.23789699060306888
PM7_Chemical_Potential_ev	-7.7385
PM7_Electronigativity_ev	7.7385
PM7_Back_Donation_Energy_ev	-1.050875
PM7_Electrophilicity_ev	7.123157160699417
OPENEYE_Name	2-(2-adamantylamino)ethyl-[(2~{E})-3,7-dimethylocta-2,6-dienyl]ammonium
SMILES	C(=C(C)C)CCC(=CC[NH2+]CCNC1C2CC3CC(C2)CC1C3)C
Canonical_SMILES	C/C(=CC[NH2+]CCN[C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3)/CCC=C(C)C
InChI	1/C22H38N2/c1-16(2)5-4-6-17(3)7-8-23-9-10-24-22-20-12-18-11-19(14-20)15-21(22)13-18/h5,7,18-24H,4,6,8-15H2,1-3H3/p+1/fC22H39N2/h23H/q+1
InChI_3D	1S/C22H38N2/c1-16(2)5-4-6-17(3)7-8-23-9-10-24-22-20-12-18-11-19(14-20)15-21(22)13-18/h5,7,18-24H,4,6,8-15H2,1-3H3/p+1/b17-7+/t18-,19+,20-,21+,22-
AuxInfo	1/1/N:15,16,17,18,1,20,2,19,22,21,5,6,7,8,9,3,4,10,11,12,13,14,24,23/E:(1,2)(12,13,14,15)(18,19)(20,21)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;w2;;;;;;s5s6s7;s5s8s9;s6s8;s7s9;s12s13;s3;s3;s4;s1;s2;s4s18;;s21;s14s21;s19s22;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;/rC:-2.237,3.2307,0;-.4964,6.3882,0;-3.2028,2.9713,0;-1.4622,6.1289,0;;2.0572,-.0972,0;1.0593,1.4236,0;1.787,.5617,0;.8413,1.9596,0;1.0628,.2973,0;.8471,.9032,0;2.775,.8067,0;1.7946,2.2928,0;2.7828,1.8886,0;-3.4611,2.0053,0;-3.9103,3.678,0;-2.1697,6.8356,0;-1.9788,4.1968,0;.2111,5.6815,0;-1.7205,5.1628,0;2.3336,3.5614,0;1.6261,4.2681,0;3.0411,2.8547,0;.9186,4.9748,0;-1.8833,2.8773,0;-.3673,6.8713,0;-.0346,-.4988,0;-.4583,.1999,0;2.4773,-.3684,0;1.8283,-.5417,0;.5804,1.2798,0;.7852,1.8418,0;2.0566,.1406,0;1.4746,.1713,0;.3446,1.9019,0;.7293,2.4469,0;1.0366,-.202,0;.3817,1.0858,0;3.2465,.6403,0;1.8076,2.7926,0;3.2783,1.8217,0;-2.9781,1.8761,0;-3.9441,2.1344,0;-3.5902,1.5222,0;-4.2637,3.3243,0;-3.557,4.0318,0;-4.2641,4.0314,0;-1.8163,7.1894,0;-2.523,6.4819,0;-2.5234,7.189,0;-1.4957,4.0676,0;-2.4618,4.3259,0;.5644,6.0353,0;-.1423,5.3278,0;-2.2035,5.292,0;-1.2374,5.0337,0;2.6869,3.9151,0;1.9802,3.2076,0;1.2727,3.9144,0;1.9794,4.6218,0;3.524,2.9843,0;1.2719,5.3286,0;.5652,4.6211,0;
Duplicates	DB05186_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05186_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05186_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05186_p7.sdf