CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188155 (102512)

Formula C₂₂H₃₉N₂

MW 331.56

InChIKey JFIBVDBTCDTBRH-FSSJHONCNA-O

Entry_Date 2023-11-01

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 111.01621

PM7_Total_Energy_ev -3595.77088

PM7_Electronic_Energy_ev -34438.35421

PM7_Dipole_Debye 5.53942

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.811

PM7_LUMO_Energy_ev -3.228

PM7_COSMO_Area_square_ang 368.96

PM7_COSMO_Volue_cubic_ang 477.35

PM7_Electron_Affinity_ev 3.228

PM7_Ionization_Energy_ev 11.811

PM7_Energy_Gap_ev 8.583

PM7_Global_Hardness_ev 4.2915

PM7_Global_Softness_ev 0.2330187580100198

PM7_Chemical_Potential_ev -7.5195

PM7_Electronigativity_ev 7.5195

PM7_Back_Donation_Energy_ev -1.072875

PM7_Electrophilicity_ev 6.587775865082139

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

SMILES C(=C(C)C)CCC(=CCNCC[NH2+]C1C2CC3CC(C2)CC1C3)C

Canonical_SMILES C/C(=CCNCC[NH2+][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/h24H/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:15,16,17,18,1,20,2,19,21,22,5,6,7,8,9,3,4,10,11,12,13,14,23,24/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;s19s21;s14s22;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:-.6873,9.0271,0;2.4009,7.1663,0;-1.6531,8.7677,0;1.4352,6.907,0;;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;-1.9114,7.8017,0;-2.3606,9.4745,0;1.1769,5.9409,0;.0202,8.3204,0;3.1084,6.4596,0;.7277,7.6137,0;3.5577,4.7868,0;3.2994,3.8207,0;3.8159,5.7529,0;3.0411,2.8547,0;-.5582,9.5101,0;2.5301,7.6493,0;-.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;-1.4284,7.6725,0;-2.3944,7.9308,0;-2.0405,7.3186,0;-2.714,9.1207,0;-2.0073,9.8282,0;-2.7144,9.8278,0;1.6599,5.8117,0;.6938,6.07,0;1.0477,5.4578,0;.3735,8.6741,0;-.3332,7.9666,0;2.7551,6.1058,0;3.4618,6.8133,0;.3743,7.2599,0;1.081,7.9674,0;4.0407,4.6577,0;3.0746,4.9159,0;2.8163,3.9499,0;3.7824,3.6916,0;4.2988,5.8826,0;3.5241,2.7255,0;2.558,2.9838,0;

Duplicates ChEBI188155

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188155.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188155.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188155.sdf

Formula	C₂₂H₃₉N₂
MW	331.56
InChIKey	JFIBVDBTCDTBRH-FSSJHONCNA-O
Entry_Date	2023-11-01
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	111.01621
PM7_Total_Energy_ev	-3595.77088
PM7_Electronic_Energy_ev	-34438.35421
PM7_Dipole_Debye	5.53942
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.811
PM7_LUMO_Energy_ev	-3.228
PM7_COSMO_Area_square_ang	368.96
PM7_COSMO_Volue_cubic_ang	477.35
PM7_Electron_Affinity_ev	3.228
PM7_Ionization_Energy_ev	11.811
PM7_Energy_Gap_ev	8.583
PM7_Global_Hardness_ev	4.2915
PM7_Global_Softness_ev	0.2330187580100198
PM7_Chemical_Potential_ev	-7.5195
PM7_Electronigativity_ev	7.5195
PM7_Back_Donation_Energy_ev	-1.072875
PM7_Electrophilicity_ev	6.587775865082139
OPENEYE_Name	2-adamantyl-[2-[[(2~{E})-3,7-dimethylocta-2,6-dienyl]amino]ethyl]ammonium
SMILES	C(=C(C)C)CCC(=CCNCC[NH2+]C1C2CC3CC(C2)CC1C3)C
Canonical_SMILES	C/C(=CCNCC[NH2+][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/h24H/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:15,16,17,18,1,20,2,19,21,22,5,6,7,8,9,3,4,10,11,12,13,14,23,24/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;s19s21;s14s22;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:-.6873,9.0271,0;2.4009,7.1663,0;-1.6531,8.7677,0;1.4352,6.907,0;;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;-1.9114,7.8017,0;-2.3606,9.4745,0;1.1769,5.9409,0;.0202,8.3204,0;3.1084,6.4596,0;.7277,7.6137,0;3.5577,4.7868,0;3.2994,3.8207,0;3.8159,5.7529,0;3.0411,2.8547,0;-.5582,9.5101,0;2.5301,7.6493,0;-.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;-1.4284,7.6725,0;-2.3944,7.9308,0;-2.0405,7.3186,0;-2.714,9.1207,0;-2.0073,9.8282,0;-2.7144,9.8278,0;1.6599,5.8117,0;.6938,6.07,0;1.0477,5.4578,0;.3735,8.6741,0;-.3332,7.9666,0;2.7551,6.1058,0;3.4618,6.8133,0;.3743,7.2599,0;1.081,7.9674,0;4.0407,4.6577,0;3.0746,4.9159,0;2.8163,3.9499,0;3.7824,3.6916,0;4.2988,5.8826,0;3.5241,2.7255,0;2.558,2.9838,0;
Duplicates	ChEBI188155
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188155.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188155.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188155.sdf