CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112358_p7 (13539)

Formula C₂₆H₄₈N₂

MW 388.68

InChIKey SUZIFGLEDOTNTO-KTLJYSDINA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 76

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 80

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.92

logP 6.2653

PSA 8.88

MR 131.813

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 286.91631

PM7_Total_Energy_ev -4200.37746

PM7_Electronic_Energy_ev -45469.1411

PM7_Dipole_Debye 2.60918

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.907

PM7_LUMO_Energy_ev -6.624

PM7_COSMO_Area_square_ang 424.27

PM7_COSMO_Volue_cubic_ang 540.99

PM7_Electron_Affinity_ev 6.624

PM7_Ionization_Energy_ev 15.907

PM7_Energy_Gap_ev 9.283

PM7_Global_Hardness_ev 4.6415

PM7_Global_Softness_ev 0.21544759237315522

PM7_Chemical_Potential_ev -11.2655

PM7_Electronigativity_ev 11.2655

PM7_Back_Donation_Energy_ev -1.160375

PM7_Electrophilicity_ev 13.671387509425832

OPENEYE_Name 3,7-bis(cyclohexylmethyl)spiro[3,7-diazoniabicyclo[3.3.1]nonane-9,1'-cyclohexane]

SMILES C1CCC(CC1)C[NH+]2CC3C[NH+](CC(C2)C34CCCCC4)CC5CCCCC5

Canonical_SMILES C1CCC2(CC1)[C@@H]1C[N@@H+](C[C@H]2C[N@@H+](C1)CC1CCCCC1)CC1CCCCC1

InChI 1/C26H46N2/c1-4-10-22(11-5-1)16-27-18-24-20-28(17-23-12-6-2-7-13-23)21-25(19-27)26(24)14-8-3-9-15-26/h22-25H,1-21H2/p+2/fC26H48N2/h27-28H/q+2

InChI_3D 1S/C26H46N2/c1-4-10-22(11-5-1)16-27-18-24-20-28(17-23-12-6-2-7-13-23)21-25(19-27)26(24)14-8-3-9-15-26/h22-25H,1-21H2/p+2/t24-,25+

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,25,26,16,17,18,19,22,23,20,21,24,27,28/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(18,19,20,21)(22,23)(24,25)(27,28)/F:m/E:m/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2;s2;s3;s3;s4;s5;s6;s7;s8;s9;;;;;s16s18;s17s19;s10s11;s12s13;s14s15s20s21;s22;s23;s16s17s25;s18s19s26;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s25;s25;s26;s26;s27;s28;/rC:5.5426,-6.5197,0;-.6804,-8.7229,0;;5.0476,-5.6508,0;5.0426,-7.3858,0;.1885,-8.2278,0;-1.5465,-8.2231,0;.8717,-.5,0;-.868,-.5075,0;4.0424,-5.6479,0;4.0374,-7.3829,0;.1912,-7.2226,0;-1.5438,-7.2179,0;.8772,-1.4999,0;-.8644,-1.5152,0;.3646,-3.3832,0;1.3697,-3.3832,0;-1.3767,-3.3781,0;-.3716,-3.3781,0;-.5035,-2.8806,0;.5016,-2.8806,0;3.5322,-6.5139,0;-.6749,-6.7125,0;.0092,-2.0075,0;2.1971,-5.3826,0;.4562,-5.3772,0;.862,-4.2512,0;-.8791,-4.2461,0;5.925,-6.8418,0;5.9269,-6.1998,0;-1.0024,-9.1054,0;-.3604,-9.1071,0;-.3231,.3815,0;.32,.3842,0;5.5183,-5.482,0;4.9627,-5.158,0;4.9549,-7.878,0;5.5123,-7.5572,0;.3573,-8.6984,0;.6812,-8.1428,0;-2.0388,-8.1354,0;-1.7179,-8.6928,0;1.041,-.0295,0;1.3645,-.5846,0;-1.36,-.5964,0;-1.0413,-.0385,0;4.1316,-5.1559,0;3.5737,-5.4737,0;3.5678,-7.5544,0;4.1238,-7.8754,0;.6832,-7.3117,0;.3653,-6.7539,0;-1.7154,-6.7483,0;-2.0363,-7.3043,0;1.3691,-1.4104,0;1.0508,-1.9688,0;-1.0316,-1.9864,0;-1.3573,-1.4313,0;.4524,-2.891,0;.8572,-3.2976,0;1.6209,-2.9509,0;1.8017,-3.635,0;-1.8107,-3.6264,0;-1.6246,-2.9439,0;-.8635,-3.2885,0;-.4556,-2.8852,0;-.8547,-2.5247,0;.8571,-2.5291,0;3.1489,-6.835,0;-.996,-6.3293,0;1.8739,-5.764,0;2.5204,-5.0011,0;.7794,-4.9957,0;.8377,-5.7004,0;.4777,-4.571,0;-1.2634,-4.566,0;

Duplicates CHEMBL112358_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112358_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112358_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112358_p7.sdf

Formula	C₂₆H₄₈N₂
MW	388.68
InChIKey	SUZIFGLEDOTNTO-KTLJYSDINA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	76
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	80
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.92
logP	6.2653
PSA	8.88
MR	131.813
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	286.91631
PM7_Total_Energy_ev	-4200.37746
PM7_Electronic_Energy_ev	-45469.1411
PM7_Dipole_Debye	2.60918
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.907
PM7_LUMO_Energy_ev	-6.624
PM7_COSMO_Area_square_ang	424.27
PM7_COSMO_Volue_cubic_ang	540.99
PM7_Electron_Affinity_ev	6.624
PM7_Ionization_Energy_ev	15.907
PM7_Energy_Gap_ev	9.283
PM7_Global_Hardness_ev	4.6415
PM7_Global_Softness_ev	0.21544759237315522
PM7_Chemical_Potential_ev	-11.2655
PM7_Electronigativity_ev	11.2655
PM7_Back_Donation_Energy_ev	-1.160375
PM7_Electrophilicity_ev	13.671387509425832
OPENEYE_Name	3,7-bis(cyclohexylmethyl)spiro[3,7-diazoniabicyclo[3.3.1]nonane-9,1'-cyclohexane]
SMILES	C1CCC(CC1)C[NH+]2CC3C[NH+](CC(C2)C34CCCCC4)CC5CCCCC5
Canonical_SMILES	C1CCC2(CC1)[C@@H]1C[N@@H+](C[C@H]2C[N@@H+](C1)CC1CCCCC1)CC1CCCCC1
InChI	1/C26H46N2/c1-4-10-22(11-5-1)16-27-18-24-20-28(17-23-12-6-2-7-13-23)21-25(19-27)26(24)14-8-3-9-15-26/h22-25H,1-21H2/p+2/fC26H48N2/h27-28H/q+2
InChI_3D	1S/C26H46N2/c1-4-10-22(11-5-1)16-27-18-24-20-28(17-23-12-6-2-7-13-23)21-25(19-27)26(24)14-8-3-9-15-26/h22-25H,1-21H2/p+2/t24-,25+
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,25,26,16,17,18,19,22,23,20,21,24,27,28/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(18,19,20,21)(22,23)(24,25)(27,28)/F:m/E:m/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2;s2;s3;s3;s4;s5;s6;s7;s8;s9;;;;;s16s18;s17s19;s10s11;s12s13;s14s15s20s21;s22;s23;s16s17s25;s18s19s26;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s25;s25;s26;s26;s27;s28;/rC:5.5426,-6.5197,0;-.6804,-8.7229,0;;5.0476,-5.6508,0;5.0426,-7.3858,0;.1885,-8.2278,0;-1.5465,-8.2231,0;.8717,-.5,0;-.868,-.5075,0;4.0424,-5.6479,0;4.0374,-7.3829,0;.1912,-7.2226,0;-1.5438,-7.2179,0;.8772,-1.4999,0;-.8644,-1.5152,0;.3646,-3.3832,0;1.3697,-3.3832,0;-1.3767,-3.3781,0;-.3716,-3.3781,0;-.5035,-2.8806,0;.5016,-2.8806,0;3.5322,-6.5139,0;-.6749,-6.7125,0;.0092,-2.0075,0;2.1971,-5.3826,0;.4562,-5.3772,0;.862,-4.2512,0;-.8791,-4.2461,0;5.925,-6.8418,0;5.9269,-6.1998,0;-1.0024,-9.1054,0;-.3604,-9.1071,0;-.3231,.3815,0;.32,.3842,0;5.5183,-5.482,0;4.9627,-5.158,0;4.9549,-7.878,0;5.5123,-7.5572,0;.3573,-8.6984,0;.6812,-8.1428,0;-2.0388,-8.1354,0;-1.7179,-8.6928,0;1.041,-.0295,0;1.3645,-.5846,0;-1.36,-.5964,0;-1.0413,-.0385,0;4.1316,-5.1559,0;3.5737,-5.4737,0;3.5678,-7.5544,0;4.1238,-7.8754,0;.6832,-7.3117,0;.3653,-6.7539,0;-1.7154,-6.7483,0;-2.0363,-7.3043,0;1.3691,-1.4104,0;1.0508,-1.9688,0;-1.0316,-1.9864,0;-1.3573,-1.4313,0;.4524,-2.891,0;.8572,-3.2976,0;1.6209,-2.9509,0;1.8017,-3.635,0;-1.8107,-3.6264,0;-1.6246,-2.9439,0;-.8635,-3.2885,0;-.4556,-2.8852,0;-.8547,-2.5247,0;.8571,-2.5291,0;3.1489,-6.835,0;-.996,-6.3293,0;1.8739,-5.764,0;2.5204,-5.0011,0;.7794,-4.9957,0;.8377,-5.7004,0;.4777,-4.571,0;-1.2634,-4.566,0;
Duplicates	CHEMBL112358_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112358_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112358_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112358_p7.sdf