CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05186_p0 (5363)

Formula C₂₂H₃₈N₂

MW 330.56

InChIKey JFIBVDBTCDTBRH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 9

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.86

logP 5.4648

PSA 24.06

MR 106.181

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.61228

PM7_Total_Energy_ev -3588.16047

PM7_Electronic_Energy_ev -33988.16463

PM7_Dipole_Debye 2.71972

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.835

PM7_LUMO_Energy_ev 1.323

PM7_COSMO_Area_square_ang 364.39

PM7_COSMO_Volue_cubic_ang 472.84

PM7_Electron_Affinity_ev -1.323

PM7_Ionization_Energy_ev 8.835

PM7_Energy_Gap_ev 10.158

PM7_Global_Hardness_ev 5.079

PM7_Global_Softness_ev 0.19688915140775742

PM7_Chemical_Potential_ev -3.756

PM7_Electronigativity_ev 3.756

PM7_Back_Donation_Energy_ev -1.26975

PM7_Electrophilicity_ev 1.3888103957471942

OPENEYE_Name ~{N}'-(2-adamantyl)-~{N}-[(2~{E})-3,7-dimethylocta-2,6-dienyl]ethane-1,2-diamine

SMILES C(=C(C)C)CCC(=CCNCCNC1C2CC3CC(C2)CC1C3)C

Canonical_SMILES C/C(=CCNCCN[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

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/b17-7+/t18-,19+,20-,21+,22-

AuxInfo 1/0/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)/rA:62nCCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:2.8502,5.4935,0;6.455,5.5649,0;2.1427,6.2002,0;5.7475,6.2716,0;;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;2.4009,7.1663,0;1.1769,5.9409,0;6.0058,7.2377,0;3.8159,5.7529,0;6.1967,4.5988,0;4.7817,6.0122,0;4.0069,3.114,0;4.9726,3.3734,0;3.0411,2.8547,0;5.9384,3.6327,0;2.721,5.0105,0;6.9379,5.6945,0;-.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;2.884,7.0372,0;1.9179,7.2955,0;2.5301,7.6493,0;1.3066,5.458,0;1.0472,6.4238,0;.694,5.8112,0;6.4888,7.1085,0;5.5228,7.3668,0;6.1349,7.7207,0;3.9456,5.27,0;3.6863,6.2358,0;5.7137,4.7279,0;6.6798,4.4697,0;4.652,6.4951,0;4.9114,5.5293,0;3.8772,3.5969,0;4.1365,2.6311,0;5.1023,2.8905,0;4.843,3.8563,0;2.6873,3.208,0;6.2922,3.2794,0;

Duplicates DB05186_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05186_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05186_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05186_p0.sdf

Formula	C₂₂H₃₈N₂
MW	330.56
InChIKey	JFIBVDBTCDTBRH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	9
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.86
logP	5.4648
PSA	24.06
MR	106.181
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.61228
PM7_Total_Energy_ev	-3588.16047
PM7_Electronic_Energy_ev	-33988.16463
PM7_Dipole_Debye	2.71972
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.835
PM7_LUMO_Energy_ev	1.323
PM7_COSMO_Area_square_ang	364.39
PM7_COSMO_Volue_cubic_ang	472.84
PM7_Electron_Affinity_ev	-1.323
PM7_Ionization_Energy_ev	8.835
PM7_Energy_Gap_ev	10.158
PM7_Global_Hardness_ev	5.079
PM7_Global_Softness_ev	0.19688915140775742
PM7_Chemical_Potential_ev	-3.756
PM7_Electronigativity_ev	3.756
PM7_Back_Donation_Energy_ev	-1.26975
PM7_Electrophilicity_ev	1.3888103957471942
OPENEYE_Name	~{N}'-(2-adamantyl)-~{N}-[(2~{E})-3,7-dimethylocta-2,6-dienyl]ethane-1,2-diamine
SMILES	C(=C(C)C)CCC(=CCNCCNC1C2CC3CC(C2)CC1C3)C
Canonical_SMILES	C/C(=CCNCCN[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
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/b17-7+/t18-,19+,20-,21+,22-
AuxInfo	1/0/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)/rA:62nCCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:2.8502,5.4935,0;6.455,5.5649,0;2.1427,6.2002,0;5.7475,6.2716,0;;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;2.4009,7.1663,0;1.1769,5.9409,0;6.0058,7.2377,0;3.8159,5.7529,0;6.1967,4.5988,0;4.7817,6.0122,0;4.0069,3.114,0;4.9726,3.3734,0;3.0411,2.8547,0;5.9384,3.6327,0;2.721,5.0105,0;6.9379,5.6945,0;-.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;2.884,7.0372,0;1.9179,7.2955,0;2.5301,7.6493,0;1.3066,5.458,0;1.0472,6.4238,0;.694,5.8112,0;6.4888,7.1085,0;5.5228,7.3668,0;6.1349,7.7207,0;3.9456,5.27,0;3.6863,6.2358,0;5.7137,4.7279,0;6.6798,4.4697,0;4.652,6.4951,0;4.9114,5.5293,0;3.8772,3.5969,0;4.1365,2.6311,0;5.1023,2.8905,0;4.843,3.8563,0;2.6873,3.208,0;6.2922,3.2794,0;
Duplicates	DB05186_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05186_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05186_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05186_p0.sdf