CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5746_p7 (2470)

Formula C₃₀H₄₄N₄O₂

MW 492.7

InChIKey LNCIXDIFZNXBDP-NXVWPYMDNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 80

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 83

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.76

logP 4.5376

PSA 49.5

MR 162.955

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 265.99094

PM7_Total_Energy_ev -5600.41069

PM7_Electronic_Energy_ev -57581.28983

PM7_Dipole_Debye 12.91093

PM7_Point_Group C2

PM7_HOMO_Energy_ev -13.985

PM7_LUMO_Energy_ev -5.034

PM7_COSMO_Area_square_ang 519.52

PM7_COSMO_Volue_cubic_ang 645.5

PM7_Electron_Affinity_ev 5.034

PM7_Ionization_Energy_ev 13.985

PM7_Energy_Gap_ev 8.951

PM7_Global_Hardness_ev 4.4755

PM7_Global_Softness_ev 0.22343872193051056

PM7_Chemical_Potential_ev -9.5095

PM7_Electronigativity_ev 9.5095

PM7_Back_Donation_Energy_ev -1.118875

PM7_Electrophilicity_ev 10.102847754440845

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

SMILES c1ccc(cc1)C2CC(=O)N(CCC[NH+]2C)CCCCN3C(=O)CC([NH+](CCC3)C)c4ccccc4

Canonical_SMILES C[N@@H+]1CCCN(C(=O)C[C@H]1c1ccccc1)CCCCN1CCC[N@H+]([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/p+2/fC30H44N4O2/h31-32H/q+2

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/p+2/t27-,28-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;s34;/rC:4.3227,3.2503,0;-8.9338,-1.317,0;4.8223,2.384,0;3.3227,3.2565,0;-9.4334,-.4507,0;-7.9338,-1.3232,0;4.3168,1.5152,0;2.8171,2.3877,0;-8.9279,.4181,0;-7.4283,-.4544,0;3.3117,1.5126,0;-7.9228,.4207,0;.7158,.7106,0;-5.3269,1.2227,0;1.7208,.7106,0;-6.3319,1.2227,0;.7057,-1.7156,0;-5.3168,3.6489,0;-.005,-1.005,0;-4.6061,2.9383,0;1.7107,-1.7156,0;-6.3218,3.6489,0;2.4316,0,0;-7.0427,1.9333,0;4.1142,-.5566,0;-8.7253,2.4899,0;-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;-7.0324,2.9332,0;.3348,1.6352,0;-4.9459,.2981,0;4.5741,3.6825,0;-9.1852,-1.7492,0;5.3223,2.3831,0;3.0747,3.6908,0;-9.9334,-.4498,0;-7.6858,-1.7574,0;4.5666,1.0821,0;2.3172,2.3908,0;-9.1777,.8512,0;-6.9283,-.4575,0;1.5914,1.1936,0;2.1538,.9606,0;-6.2025,.7398,0;-6.7649,.9727,0;.8351,-2.1986,0;.2727,-1.9656,0;-5.4462,4.1319,0;-4.8838,3.8989,0;-.2557,-1.4376,0;-.4875,-.874,0;-4.3554,3.3709,0;-4.1236,2.8073,0;2.1443,-1.9646,0;1.5819,-2.1987,0;-6.7554,3.8979,0;-6.193,4.132,0;2.9137,-.1327,0;-7.5248,2.066,0;3.9875,-.0729,0;4.2409,-1.0403,0;4.5979,-.4299,0;-8.5987,2.0062,0;-8.852,2.9736,0;-9.209,2.3632,0;-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;-3.8822,1.0855,0;-3.4956,2.0078,0;2.6708,-1.4332,0;-7.282,3.3665,0;

Duplicates ChEBI5746_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5746_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5746_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5746_p7.sdf

Formula	C₃₀H₄₄N₄O₂
MW	492.7
InChIKey	LNCIXDIFZNXBDP-NXVWPYMDNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	80
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	83
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.76
logP	4.5376
PSA	49.5
MR	162.955
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	265.99094
PM7_Total_Energy_ev	-5600.41069
PM7_Electronic_Energy_ev	-57581.28983
PM7_Dipole_Debye	12.91093
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-13.985
PM7_LUMO_Energy_ev	-5.034
PM7_COSMO_Area_square_ang	519.52
PM7_COSMO_Volue_cubic_ang	645.5
PM7_Electron_Affinity_ev	5.034
PM7_Ionization_Energy_ev	13.985
PM7_Energy_Gap_ev	8.951
PM7_Global_Hardness_ev	4.4755
PM7_Global_Softness_ev	0.22343872193051056
PM7_Chemical_Potential_ev	-9.5095
PM7_Electronigativity_ev	9.5095
PM7_Back_Donation_Energy_ev	-1.118875
PM7_Electrophilicity_ev	10.102847754440845
OPENEYE_Name	(4~{S},5~{R})-5-methyl-1-[4-[(4~{S},5~{R})-5-methyl-2-oxo-4-phenyl-1,5-diazocan-5-ium-1-yl]butyl]-4-phenyl-1,5-diazocan-5-ium-2-one
SMILES	c1ccc(cc1)C2CC(=O)N(CCC[NH+]2C)CCCCN3C(=O)CC([NH+](CCC3)C)c4ccccc4
Canonical_SMILES	C[N@@H+]1CCCN(C(=O)C[C@H]1c1ccccc1)CCCCN1CCC[N@H+]([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/p+2/fC30H44N4O2/h31-32H/q+2
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/p+2/t27-,28-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;s34;/rC:4.3227,3.2503,0;-8.9338,-1.317,0;4.8223,2.384,0;3.3227,3.2565,0;-9.4334,-.4507,0;-7.9338,-1.3232,0;4.3168,1.5152,0;2.8171,2.3877,0;-8.9279,.4181,0;-7.4283,-.4544,0;3.3117,1.5126,0;-7.9228,.4207,0;.7158,.7106,0;-5.3269,1.2227,0;1.7208,.7106,0;-6.3319,1.2227,0;.7057,-1.7156,0;-5.3168,3.6489,0;-.005,-1.005,0;-4.6061,2.9383,0;1.7107,-1.7156,0;-6.3218,3.6489,0;2.4316,0,0;-7.0427,1.9333,0;4.1142,-.5566,0;-8.7253,2.4899,0;-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;-7.0324,2.9332,0;.3348,1.6352,0;-4.9459,.2981,0;4.5741,3.6825,0;-9.1852,-1.7492,0;5.3223,2.3831,0;3.0747,3.6908,0;-9.9334,-.4498,0;-7.6858,-1.7574,0;4.5666,1.0821,0;2.3172,2.3908,0;-9.1777,.8512,0;-6.9283,-.4575,0;1.5914,1.1936,0;2.1538,.9606,0;-6.2025,.7398,0;-6.7649,.9727,0;.8351,-2.1986,0;.2727,-1.9656,0;-5.4462,4.1319,0;-4.8838,3.8989,0;-.2557,-1.4376,0;-.4875,-.874,0;-4.3554,3.3709,0;-4.1236,2.8073,0;2.1443,-1.9646,0;1.5819,-2.1987,0;-6.7554,3.8979,0;-6.193,4.132,0;2.9137,-.1327,0;-7.5248,2.066,0;3.9875,-.0729,0;4.2409,-1.0403,0;4.5979,-.4299,0;-8.5987,2.0062,0;-8.852,2.9736,0;-9.209,2.3632,0;-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;-3.8822,1.0855,0;-3.4956,2.0078,0;2.6708,-1.4332,0;-7.282,3.3665,0;
Duplicates	ChEBI5746_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5746_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5746_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5746_p7.sdf