CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5746_p0 (2469)

Formula C₃₀H₄₂N₄O₂

MW 490.69

InChIKey LNCIXDIFZNXBDP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 81

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.76

logP 4.1092

PSA 47.1

MR 161.03

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.54008

PM7_Total_Energy_ev -5586.542

PM7_Electronic_Energy_ev -56218.34001

PM7_Dipole_Debye 9.14288

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.705

PM7_LUMO_Energy_ev 0.498

PM7_COSMO_Area_square_ang 515.53

PM7_COSMO_Volue_cubic_ang 641.01

PM7_Electron_Affinity_ev -0.498

PM7_Ionization_Energy_ev 8.705

PM7_Energy_Gap_ev 9.203

PM7_Global_Hardness_ev 4.6015

PM7_Global_Softness_ev 0.21732043898728676

PM7_Chemical_Potential_ev -4.1035

PM7_Electronigativity_ev 4.1035

PM7_Back_Donation_Energy_ev -1.150375

PM7_Electrophilicity_ev 1.8296981690753016

OPENEYE_Name (4~{S},5~{R})-5-methyl-1-[4-[(4~{S},5~{R})-5-methyl-2-oxo-4-phenyl-1,5-diazocan-1-yl]butyl]-4-phenyl-1,5-diazocan-2-one

SMILES c1ccc(cc1)C2CC(=O)N(CCCN2C)CCCCN3C(=O)CC(N(CCC3)C)c4ccccc4

Canonical_SMILES CN1CCCN(C(=O)C[C@H]1c1ccccc1)CCCCN1CCCN([C@@H](CC1=O)c1ccccc1)C

InChI 1/C30H42N4O2/c1-31-17-11-21-33(29(35)23-27(31)25-13-5-3-6-14-25)19-9-10-20-34-22-12-18-32(2)28(24-30(34)36)26-15-7-4-8-16-26/h3-8,13-16,27-28H,9-12,17-24H2,1-2H3

InChI_3D 1S/C30H42N4O2/c1-31-17-11-21-33(29(35)23-27(31)25-13-5-3-6-14-25)19-9-10-20-34-22-12-18-32(2)28(24-30(34)36)26-15-7-4-8-16-26/h3-8,13-16,27-28H,9-12,17-24H2,1-2H3/t27-,28-/m0/s1

AuxInfo 1/0/N:25,26,1,2,3,4,5,6,27,28,17,18,7,8,9,10,21,22,29,30,19,20,15,16,11,12,23,24,13,14,33,34,31,32,35,36/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)(13,14,15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s13;s14;;;s17;s18;s17;s18;s11s15;s12s16;;;;s27;s27;s28;s13s19s29;s14s20s30;s21s23s25;s22s24s26;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;/rC:4.3227,3.2503,0;-5.3232,7.2945,0;4.8223,2.384,0;3.3227,3.2565,0;-6.2912,7.0436,0;-4.6178,6.5857,0;4.3168,1.5152,0;2.8171,2.3877,0;-6.5565,6.0741,0;-4.883,5.6162,0;3.3117,1.5126,0;-5.8538,5.3554,0;.7158,.7106,0;-4.6061,2.9419,0;1.7208,.7106,0;-5.3106,3.6587,0;.7057,-1.7156,0;-6.3293,1.234,0;-.005,-1.005,0;-5.3243,1.2253,0;1.7107,-1.7156,0;-7.0338,1.9507,0;2.4316,0,0;-6.3156,3.6675,0;3.3439,-1.3857,0;-7.9434,3.3467,0;-1.8444,.7733,0;-2.7667,1.16,0;-.9222,.3867,0;-3.6889,1.5466,0;;-4.6111,1.9333,0;2.4213,-.9999,0;-7.0215,2.9592,0;.3348,1.6352,0;-3.6796,3.3183,0;4.5741,3.6825,0;-5.1912,7.7768,0;5.3223,2.3831,0;3.0747,3.6908,0;-6.6424,7.3996,0;-4.1343,6.7133,0;4.5666,1.0821,0;2.3172,2.3908,0;-7.0405,5.9486,0;-4.5303,5.2618,0;1.5914,1.1936,0;2.1538,.9606,0;-4.8754,3.9049,0;-5.4358,4.1427,0;.8351,-2.1986,0;.2727,-1.9656,0;-6.7645,.9877,0;-6.2041,.7499,0;-.2557,-1.4376,0;-.4875,-.874,0;-5.4571,.7432,0;-4.8927,.9729,0;2.1443,-1.9646,0;1.5819,-2.1987,0;-7.5153,2.0854,0;-7.288,1.5202,0;2.9137,-.1327,0;-6.7482,3.9182,0;3.5368,-.9244,0;3.151,-1.847,0;3.8052,-1.5786,0;-7.7496,3.8077,0;-8.1371,2.8858,0;-8.4043,3.5405,0;-1.6511,1.2344,0;-2.0378,.3122,0;-2.5733,1.6211,0;-2.96,.6989,0;-.7289,.8478,0;-1.1156,-.0744,0;-3.4956,2.0078,0;-3.8822,1.0855,0;

Duplicates ChEBI5746_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5746_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5746_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5746_p0.sdf

Formula	C₃₀H₄₂N₄O₂
MW	490.69
InChIKey	LNCIXDIFZNXBDP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	81
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.76
logP	4.1092
PSA	47.1
MR	161.03
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.54008
PM7_Total_Energy_ev	-5586.542
PM7_Electronic_Energy_ev	-56218.34001
PM7_Dipole_Debye	9.14288
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.705
PM7_LUMO_Energy_ev	0.498
PM7_COSMO_Area_square_ang	515.53
PM7_COSMO_Volue_cubic_ang	641.01
PM7_Electron_Affinity_ev	-0.498
PM7_Ionization_Energy_ev	8.705
PM7_Energy_Gap_ev	9.203
PM7_Global_Hardness_ev	4.6015
PM7_Global_Softness_ev	0.21732043898728676
PM7_Chemical_Potential_ev	-4.1035
PM7_Electronigativity_ev	4.1035
PM7_Back_Donation_Energy_ev	-1.150375
PM7_Electrophilicity_ev	1.8296981690753016
OPENEYE_Name	(4~{S},5~{R})-5-methyl-1-[4-[(4~{S},5~{R})-5-methyl-2-oxo-4-phenyl-1,5-diazocan-1-yl]butyl]-4-phenyl-1,5-diazocan-2-one
SMILES	c1ccc(cc1)C2CC(=O)N(CCCN2C)CCCCN3C(=O)CC(N(CCC3)C)c4ccccc4
Canonical_SMILES	CN1CCCN(C(=O)C[C@H]1c1ccccc1)CCCCN1CCCN([C@@H](CC1=O)c1ccccc1)C
InChI	1/C30H42N4O2/c1-31-17-11-21-33(29(35)23-27(31)25-13-5-3-6-14-25)19-9-10-20-34-22-12-18-32(2)28(24-30(34)36)26-15-7-4-8-16-26/h3-8,13-16,27-28H,9-12,17-24H2,1-2H3
InChI_3D	1S/C30H42N4O2/c1-31-17-11-21-33(29(35)23-27(31)25-13-5-3-6-14-25)19-9-10-20-34-22-12-18-32(2)28(24-30(34)36)26-15-7-4-8-16-26/h3-8,13-16,27-28H,9-12,17-24H2,1-2H3/t27-,28-/m0/s1
AuxInfo	1/0/N:25,26,1,2,3,4,5,6,27,28,17,18,7,8,9,10,21,22,29,30,19,20,15,16,11,12,23,24,13,14,33,34,31,32,35,36/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)(13,14,15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s13;s14;;;s17;s18;s17;s18;s11s15;s12s16;;;;s27;s27;s28;s13s19s29;s14s20s30;s21s23s25;s22s24s26;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;/rC:4.3227,3.2503,0;-5.3232,7.2945,0;4.8223,2.384,0;3.3227,3.2565,0;-6.2912,7.0436,0;-4.6178,6.5857,0;4.3168,1.5152,0;2.8171,2.3877,0;-6.5565,6.0741,0;-4.883,5.6162,0;3.3117,1.5126,0;-5.8538,5.3554,0;.7158,.7106,0;-4.6061,2.9419,0;1.7208,.7106,0;-5.3106,3.6587,0;.7057,-1.7156,0;-6.3293,1.234,0;-.005,-1.005,0;-5.3243,1.2253,0;1.7107,-1.7156,0;-7.0338,1.9507,0;2.4316,0,0;-6.3156,3.6675,0;3.3439,-1.3857,0;-7.9434,3.3467,0;-1.8444,.7733,0;-2.7667,1.16,0;-.9222,.3867,0;-3.6889,1.5466,0;;-4.6111,1.9333,0;2.4213,-.9999,0;-7.0215,2.9592,0;.3348,1.6352,0;-3.6796,3.3183,0;4.5741,3.6825,0;-5.1912,7.7768,0;5.3223,2.3831,0;3.0747,3.6908,0;-6.6424,7.3996,0;-4.1343,6.7133,0;4.5666,1.0821,0;2.3172,2.3908,0;-7.0405,5.9486,0;-4.5303,5.2618,0;1.5914,1.1936,0;2.1538,.9606,0;-4.8754,3.9049,0;-5.4358,4.1427,0;.8351,-2.1986,0;.2727,-1.9656,0;-6.7645,.9877,0;-6.2041,.7499,0;-.2557,-1.4376,0;-.4875,-.874,0;-5.4571,.7432,0;-4.8927,.9729,0;2.1443,-1.9646,0;1.5819,-2.1987,0;-7.5153,2.0854,0;-7.288,1.5202,0;2.9137,-.1327,0;-6.7482,3.9182,0;3.5368,-.9244,0;3.151,-1.847,0;3.8052,-1.5786,0;-7.7496,3.8077,0;-8.1371,2.8858,0;-8.4043,3.5405,0;-1.6511,1.2344,0;-2.0378,.3122,0;-2.5733,1.6211,0;-2.96,.6989,0;-.7289,.8478,0;-1.1156,-.0744,0;-3.4956,2.0078,0;-3.8822,1.0855,0;
Duplicates	ChEBI5746_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5746_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5746_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5746_p0.sdf