CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103833_p0 (3945)

Formula C₂₄H₄₈N₂

MW 364.66

InChIKey BIBWGJIUUSZPEB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 75

Rotat_Bonds 13

Unbranched_Chain 10

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 7.97

logP 6.2891

PSA 6.48

MR 122.701

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.15748

PM7_Total_Energy_ev -3969.98413

PM7_Electronic_Energy_ev -35951.99878

PM7_Dipole_Debye 1.96413

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.501

PM7_LUMO_Energy_ev 2.998

PM7_COSMO_Area_square_ang 480.77

PM7_COSMO_Volue_cubic_ang 544.83

PM7_Electron_Affinity_ev -2.998

PM7_Ionization_Energy_ev 8.501

PM7_Energy_Gap_ev 11.499

PM7_Global_Hardness_ev 5.7495

PM7_Global_Softness_ev 0.17392816766675362

PM7_Chemical_Potential_ev -2.7515

PM7_Electronigativity_ev 2.7515

PM7_Back_Donation_Energy_ev -1.437375

PM7_Electrophilicity_ev 0.6583835333507262

OPENEYE_Name 3-[(2~{S})-8-decyl-2-azaspiro[4.5]decan-2-yl]-~{N},~{N}-dimethyl-propan-1-amine

SMILES C1CC2(CCC1CCCCCCCCCC)CCN(C2)CCCN(C)C

Canonical_SMILES CCCCCCCCCC[C@@H]1CC[C@@]2(CC1)CCN(C2)CCCN(C)C

InChI 1/C24H48N2/c1-4-5-6-7-8-9-10-11-13-23-14-16-24(17-15-23)18-21-26(22-24)20-12-19-25(2)3/h23H,4-22H2,1-3H3

InChI_3D 1S/C24H48N2/c1-4-5-6-7-8-9-10-11-13-23-14-16-24(17-15-23)18-21-26(22-24)20-12-19-25(2)3/h23H,4-22H2,1-3H3/t23-,24-

AuxInfo 1/0/N:10,11,12,14,16,18,20,21,19,17,15,22,13,1,2,3,4,5,24,23,6,7,8,9,26,25/E:(2,3)(14,15)(16,17)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;;s1s2;s3s4s5s7;;;;s8;s10;s13;s14;s15;s16;s17;s18;s19s20;;s22;s22;s6s7s23;s11s12s24;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:.5073,-.869,0;.5073,.8746,0;1.5163,-.869,0;1.5163,.8746,0;2.6088,.8144,0;3.57,.5074,0;2.617,-.8182,0;;2.0197,-.0049,0;-7.6441,-6.4473,0;6.7232,-3.8316,0;7.7343,-2.4253,0;-.7644,-.6447,0;-6.8797,-5.8025,0;-1.5288,-1.2895,0;-6.1153,-5.1578,0;-2.2932,-1.9342,0;-5.3509,-4.5131,0;-3.0577,-2.5789,0;-4.5865,-3.8684,0;-3.8221,-3.2236,0;5.1989,-1.6691,0;4.3869,-1.0853,0;6.0108,-2.2528,0;3.575,-.5016,0;6.8228,-2.8366,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;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;-.3831,.3213,0;-7.9665,-6.065,0;-7.3218,-6.8295,0;-8.0264,-6.7696,0;7.2207,-3.8814,0;6.2257,-3.7818,0;6.6734,-4.3291,0;7.9399,-2.881,0;7.5286,-1.9695,0;8.19,-2.2196,0;-.4421,-1.0269,0;-1.0868,-.2625,0;-6.5574,-6.1847,0;-7.2021,-5.4203,0;-1.2065,-1.6717,0;-1.8512,-.9072,0;-5.793,-5.54,0;-6.4377,-4.7756,0;-1.9709,-2.3164,0;-2.6156,-1.552,0;-5.0285,-4.8953,0;-5.6733,-4.1309,0;-3.38,-2.1967,0;-2.7353,-2.9611,0;-4.2641,-4.2506,0;-4.9088,-3.4861,0;-4.1444,-2.8414,0;-3.4997,-3.6058,0;5.4907,-1.2631,0;4.907,-2.0751,0;4.0951,-1.4913,0;4.6788,-.6794,0;5.7189,-2.6588,0;6.3027,-1.8469,0;

Duplicates CHEMBL103833_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103833_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103833_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103833_p0.sdf

Formula	C₂₄H₄₈N₂
MW	364.66
InChIKey	BIBWGJIUUSZPEB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	75
Rotat_Bonds	13
Unbranched_Chain	10
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	7.97
logP	6.2891
PSA	6.48
MR	122.701
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.15748
PM7_Total_Energy_ev	-3969.98413
PM7_Electronic_Energy_ev	-35951.99878
PM7_Dipole_Debye	1.96413
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.501
PM7_LUMO_Energy_ev	2.998
PM7_COSMO_Area_square_ang	480.77
PM7_COSMO_Volue_cubic_ang	544.83
PM7_Electron_Affinity_ev	-2.998
PM7_Ionization_Energy_ev	8.501
PM7_Energy_Gap_ev	11.499
PM7_Global_Hardness_ev	5.7495
PM7_Global_Softness_ev	0.17392816766675362
PM7_Chemical_Potential_ev	-2.7515
PM7_Electronigativity_ev	2.7515
PM7_Back_Donation_Energy_ev	-1.437375
PM7_Electrophilicity_ev	0.6583835333507262
OPENEYE_Name	3-[(2~{S})-8-decyl-2-azaspiro[4.5]decan-2-yl]-~{N},~{N}-dimethyl-propan-1-amine
SMILES	C1CC2(CCC1CCCCCCCCCC)CCN(C2)CCCN(C)C
Canonical_SMILES	CCCCCCCCCC[C@@H]1CC[C@@]2(CC1)CCN(C2)CCCN(C)C
InChI	1/C24H48N2/c1-4-5-6-7-8-9-10-11-13-23-14-16-24(17-15-23)18-21-26(22-24)20-12-19-25(2)3/h23H,4-22H2,1-3H3
InChI_3D	1S/C24H48N2/c1-4-5-6-7-8-9-10-11-13-23-14-16-24(17-15-23)18-21-26(22-24)20-12-19-25(2)3/h23H,4-22H2,1-3H3/t23-,24-
AuxInfo	1/0/N:10,11,12,14,16,18,20,21,19,17,15,22,13,1,2,3,4,5,24,23,6,7,8,9,26,25/E:(2,3)(14,15)(16,17)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;;s1s2;s3s4s5s7;;;;s8;s10;s13;s14;s15;s16;s17;s18;s19s20;;s22;s22;s6s7s23;s11s12s24;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:.5073,-.869,0;.5073,.8746,0;1.5163,-.869,0;1.5163,.8746,0;2.6088,.8144,0;3.57,.5074,0;2.617,-.8182,0;;2.0197,-.0049,0;-7.6441,-6.4473,0;6.7232,-3.8316,0;7.7343,-2.4253,0;-.7644,-.6447,0;-6.8797,-5.8025,0;-1.5288,-1.2895,0;-6.1153,-5.1578,0;-2.2932,-1.9342,0;-5.3509,-4.5131,0;-3.0577,-2.5789,0;-4.5865,-3.8684,0;-3.8221,-3.2236,0;5.1989,-1.6691,0;4.3869,-1.0853,0;6.0108,-2.2528,0;3.575,-.5016,0;6.8228,-2.8366,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;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;-.3831,.3213,0;-7.9665,-6.065,0;-7.3218,-6.8295,0;-8.0264,-6.7696,0;7.2207,-3.8814,0;6.2257,-3.7818,0;6.6734,-4.3291,0;7.9399,-2.881,0;7.5286,-1.9695,0;8.19,-2.2196,0;-.4421,-1.0269,0;-1.0868,-.2625,0;-6.5574,-6.1847,0;-7.2021,-5.4203,0;-1.2065,-1.6717,0;-1.8512,-.9072,0;-5.793,-5.54,0;-6.4377,-4.7756,0;-1.9709,-2.3164,0;-2.6156,-1.552,0;-5.0285,-4.8953,0;-5.6733,-4.1309,0;-3.38,-2.1967,0;-2.7353,-2.9611,0;-4.2641,-4.2506,0;-4.9088,-3.4861,0;-4.1444,-2.8414,0;-3.4997,-3.6058,0;5.4907,-1.2631,0;4.907,-2.0751,0;4.0951,-1.4913,0;4.6788,-.6794,0;5.7189,-2.6588,0;6.3027,-1.8469,0;
Duplicates	CHEMBL103833_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103833_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103833_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103833_p0.sdf