CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3318_t0 (1168)

Formula C₄₀H₄₈N₄O₂

MW 616.84

InChIKey HVWCEUHZKLPKRE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 94

Number_Heavy_Atoms 46

Number_Rings 12

Number_Bonds 105

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 12

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 1

XLogP3 0

XLogP 3.43

logP 4.3214

PSA 46.94

MR 196.554

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 312.33483

PM7_Total_Energy_ev -6881.85737

PM7_Electronic_Energy_ev -92762.90488

PM7_Dipole_Debye 6.53627

PM7_Point_Group C2

PM7_HOMO_Energy_ev -12.996

PM7_LUMO_Energy_ev -5.035

PM7_COSMO_Area_square_ang 524.91

PM7_COSMO_Volue_cubic_ang 749.69

PM7_Electron_Affinity_ev 5.035

PM7_Ionization_Energy_ev 12.996

PM7_Energy_Gap_ev 7.961

PM7_Global_Hardness_ev 3.9805

PM7_Global_Softness_ev 0.25122472051249845

PM7_Chemical_Potential_ev -9.0155

PM7_Electronigativity_ev 9.0155

PM7_Back_Donation_Energy_ev -0.995125

PM7_Electrophilicity_ev 10.209677207637231

OPENEYE_Name (1~{R},8~{R},9~{R},10~{R},11~{R},13~{S},14~{S},17~{R},24~{R},25~{R},26~{R},27~{R},28~{E},30~{S},33~{S},35~{R},36~{R},38~{E})-28,38-di(ethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniadodecacyclo[25.5.2.2^{11,14}.1^{1,26}.1^{10,17}.0^{2,7}.0^{9,25}.0^{13,17}.0^{18,23}.0^{30,33}.0^{8,35}.0^{24,36}]octatriaconta-2,4,6,18,20,22-hexaene-35,36-diol

SMILES c1ccc2c(c1)C34CC[N+]5(C3CC(C(=CC)C5)C6C4(N2C7C6N8c9ccccc9C12C8(C7C3C(=CC)C[N+](C1C3)(CC2)C)O)O)C

Canonical_SMILES C/C=C1/C[N@+]2(C)CC[C@@]34[C@@H]2C[C@@H]1[C@@H]1[C@@H]2[C@H](N([C@]31O)c1c4cccc1)[C@@H]1[C@@]3(N2c2ccccc2[C@]23CC[N@@+]3([C@H]2C[C@H]1/C(=CC)/C3)C)O

InChI 1/C40H48N4O2/c1-5-23-21-43(3)17-15-37-27-11-7-10-14-30(27)42-36-34-26-20-32-38(16-18-44(32,4)22-24(26)6-2)28-12-8-9-13-29(28)41(40(34,38)46)35(36)33(39(37,42)45)25(23)19-31(37)43/h5-14,25-26,31-36,45-46H,15-22H2,1-4H3/q+2

InChI_3D 1S/C40H48N4O2/c1-5-23-21-43(3)17-15-37-27-11-7-10-14-30(27)42-36-34-26-20-32-38(16-18-44(32,4)22-24(26)6-2)28-12-8-9-13-29(28)41(40(34,38)46)35(36)33(39(37,42)45)25(23)19-31(37)43/h5-14,25-26,31-36,45-46H,15-22H2,1-4H3/q+2/b23-5-,24-6-/t25-,26-,31-,32-,33+,34+,35+,36+,37+,38+,39+,40+,43-,44-/m0/s1

AuxInfo 1/0/N:37,38,39,40,15,16,1,2,4,3,5,6,8,7,19,20,23,24,21,22,17,18,13,14,25,26,9,10,12,11,31,32,27,28,29,30,33,34,35,36,42,41,43,44,45,46/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)(37,38)(39,40)(41,42)(43,44)(45,46)/CRV:43+1,44+1/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;w13;w14;s13;s14;;;;;s19;s20;s13s21;s14s22;s25;s26;s27;s28s29;s21;s22;s9s19s31;s10s20s32;s27s33;s28s34;s15;s16;;;s11s30s35;s12s29s36;s17s23s31s39;s18s24s32s40;s35;s36;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s30;s31;s32;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s45;s46;/rC:;14.2522,-.2701,0;-.5,.866,0;14.7522,-1.1362,0;1,0,0;13.2522,-.2701,0;0,1.7321,0;14.2522,-2.0022,0;1.5,.866,0;12.7522,-1.1362,0;1,1.7321,0;13.2522,-2.0022,0;4.6254,-1.0001,0;9.6268,.73,0;5.2946,-1.7433,0;8.9577,1.4732,0;3.6473,-1.2081,0;10.605,.9379,0;1.6691,.4862,0;12.5831,-.7563,0;4.2653,.6941,0;10.0515,-1.163,0;1.9781,-.4649,0;12.2741,.1948,0;4.9344,-.0491,0;9.3178,-.221,0;5.9126,.1588,0;8.3396,-.429,0;6.7216,-.429,0;7.5306,.1588,0;4.5743,1.6451,0;10.9651,-.7563,0;2.4781,1.0739,0;11.7741,-1.3441,0;6.2216,1.1099,0;11.6696,-2.3386,0;4.9855,-2.6943,0;9.2667,2.4242,0;2.2664,-2.0636,0;11.9859,1.7935,0;7.2216,1.1099,0;12.5831,-2.7453,0;2.9781,-.4649,0;11.2741,.1948,0;7.2502,2.5257,0;12.0334,-4.0503,0;-.25,-.433,0;14.5022,.1629,0;-1,.866,0;15.2522,-1.1362,0;1.25,-.433,0;13.0022,.1629,0;-.25,2.1651,0;14.5022,-2.4352,0;5.7836,-1.6393,0;8.4686,1.3692,0;3.8346,-1.6716,0;3.2233,-1.473,0;10.4176,1.4015,0;11.029,1.2029,0;1.2124,.2828,0;1.4191,.9192,0;13.0399,-.5529,0;12.8331,-1.1893,0;3.9575,.3001,0;3.8238,.9288,0;9.5527,-1.1979,0;9.9306,-.6779,0;2.0304,-.9622,0;1.4891,-.5689,0;12.2218,.692,0;12.7632,.2987,0;4.4454,-.153,0;9.8069,-.1171,0;5.8086,-.3302,0;8.4436,.0601,0;7.1971,-.5835,0;7.0551,.3133,0;4.3243,2.0781,0;10.9128,-1.2535,0;4.51,-2.5398,0;5.4611,-2.8488,0;4.831,-3.1699,0;9.7422,2.2697,0;8.7912,2.5787,0;9.4212,2.8997,0;2.7231,-2.267,0;1.8096,-1.8602,0;2.063,-2.5204,0;11.5291,1.9969,0;12.4426,1.5901,0;12.1892,2.2503,0;7.0469,2.9824,0;11.6618,-4.3849,0;

Duplicates ChEBI3318_t0;ChEBI3318_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3318_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3318_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3318_t0.sdf

Formula	C₄₀H₄₈N₄O₂
MW	616.84
InChIKey	HVWCEUHZKLPKRE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	94
Number_Heavy_Atoms	46
Number_Rings	12
Number_Bonds	105
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	12
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	1
XLogP3	0
XLogP	3.43
logP	4.3214
PSA	46.94
MR	196.554
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	312.33483
PM7_Total_Energy_ev	-6881.85737
PM7_Electronic_Energy_ev	-92762.90488
PM7_Dipole_Debye	6.53627
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-12.996
PM7_LUMO_Energy_ev	-5.035
PM7_COSMO_Area_square_ang	524.91
PM7_COSMO_Volue_cubic_ang	749.69
PM7_Electron_Affinity_ev	5.035
PM7_Ionization_Energy_ev	12.996
PM7_Energy_Gap_ev	7.961
PM7_Global_Hardness_ev	3.9805
PM7_Global_Softness_ev	0.25122472051249845
PM7_Chemical_Potential_ev	-9.0155
PM7_Electronigativity_ev	9.0155
PM7_Back_Donation_Energy_ev	-0.995125
PM7_Electrophilicity_ev	10.209677207637231
OPENEYE_Name	(1~{R},8~{R},9~{R},10~{R},11~{R},13~{S},14~{S},17~{R},24~{R},25~{R},26~{R},27~{R},28~{E},30~{S},33~{S},35~{R},36~{R},38~{E})-28,38-di(ethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniadodecacyclo[25.5.2.2^{11,14}.1^{1,26}.1^{10,17}.0^{2,7}.0^{9,25}.0^{13,17}.0^{18,23}.0^{30,33}.0^{8,35}.0^{24,36}]octatriaconta-2,4,6,18,20,22-hexaene-35,36-diol
SMILES	c1ccc2c(c1)C34CC[N+]5(C3CC(C(=CC)C5)C6C4(N2C7C6N8c9ccccc9C12C8(C7C3C(=CC)C[N+](C1C3)(CC2)C)O)O)C
Canonical_SMILES	C/C=C1/C[N@+]2(C)CC[C@@]34[C@@H]2C[C@@H]1[C@@H]1[C@@H]2[C@H](N([C@]31O)c1c4cccc1)[C@@H]1[C@@]3(N2c2ccccc2[C@]23CC[N@@+]3([C@H]2C[C@H]1/C(=CC)/C3)C)O
InChI	1/C40H48N4O2/c1-5-23-21-43(3)17-15-37-27-11-7-10-14-30(27)42-36-34-26-20-32-38(16-18-44(32,4)22-24(26)6-2)28-12-8-9-13-29(28)41(40(34,38)46)35(36)33(39(37,42)45)25(23)19-31(37)43/h5-14,25-26,31-36,45-46H,15-22H2,1-4H3/q+2
InChI_3D	1S/C40H48N4O2/c1-5-23-21-43(3)17-15-37-27-11-7-10-14-30(27)42-36-34-26-20-32-38(16-18-44(32,4)22-24(26)6-2)28-12-8-9-13-29(28)41(40(34,38)46)35(36)33(39(37,42)45)25(23)19-31(37)43/h5-14,25-26,31-36,45-46H,15-22H2,1-4H3/q+2/b23-5-,24-6-/t25-,26-,31-,32-,33+,34+,35+,36+,37+,38+,39+,40+,43-,44-/m0/s1
AuxInfo	1/0/N:37,38,39,40,15,16,1,2,4,3,5,6,8,7,19,20,23,24,21,22,17,18,13,14,25,26,9,10,12,11,31,32,27,28,29,30,33,34,35,36,42,41,43,44,45,46/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)(37,38)(39,40)(41,42)(43,44)(45,46)/CRV:43+1,44+1/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;w13;w14;s13;s14;;;;;s19;s20;s13s21;s14s22;s25;s26;s27;s28s29;s21;s22;s9s19s31;s10s20s32;s27s33;s28s34;s15;s16;;;s11s30s35;s12s29s36;s17s23s31s39;s18s24s32s40;s35;s36;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s30;s31;s32;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s45;s46;/rC:;14.2522,-.2701,0;-.5,.866,0;14.7522,-1.1362,0;1,0,0;13.2522,-.2701,0;0,1.7321,0;14.2522,-2.0022,0;1.5,.866,0;12.7522,-1.1362,0;1,1.7321,0;13.2522,-2.0022,0;4.6254,-1.0001,0;9.6268,.73,0;5.2946,-1.7433,0;8.9577,1.4732,0;3.6473,-1.2081,0;10.605,.9379,0;1.6691,.4862,0;12.5831,-.7563,0;4.2653,.6941,0;10.0515,-1.163,0;1.9781,-.4649,0;12.2741,.1948,0;4.9344,-.0491,0;9.3178,-.221,0;5.9126,.1588,0;8.3396,-.429,0;6.7216,-.429,0;7.5306,.1588,0;4.5743,1.6451,0;10.9651,-.7563,0;2.4781,1.0739,0;11.7741,-1.3441,0;6.2216,1.1099,0;11.6696,-2.3386,0;4.9855,-2.6943,0;9.2667,2.4242,0;2.2664,-2.0636,0;11.9859,1.7935,0;7.2216,1.1099,0;12.5831,-2.7453,0;2.9781,-.4649,0;11.2741,.1948,0;7.2502,2.5257,0;12.0334,-4.0503,0;-.25,-.433,0;14.5022,.1629,0;-1,.866,0;15.2522,-1.1362,0;1.25,-.433,0;13.0022,.1629,0;-.25,2.1651,0;14.5022,-2.4352,0;5.7836,-1.6393,0;8.4686,1.3692,0;3.8346,-1.6716,0;3.2233,-1.473,0;10.4176,1.4015,0;11.029,1.2029,0;1.2124,.2828,0;1.4191,.9192,0;13.0399,-.5529,0;12.8331,-1.1893,0;3.9575,.3001,0;3.8238,.9288,0;9.5527,-1.1979,0;9.9306,-.6779,0;2.0304,-.9622,0;1.4891,-.5689,0;12.2218,.692,0;12.7632,.2987,0;4.4454,-.153,0;9.8069,-.1171,0;5.8086,-.3302,0;8.4436,.0601,0;7.1971,-.5835,0;7.0551,.3133,0;4.3243,2.0781,0;10.9128,-1.2535,0;4.51,-2.5398,0;5.4611,-2.8488,0;4.831,-3.1699,0;9.7422,2.2697,0;8.7912,2.5787,0;9.4212,2.8997,0;2.7231,-2.267,0;1.8096,-1.8602,0;2.063,-2.5204,0;11.5291,1.9969,0;12.4426,1.5901,0;12.1892,2.2503,0;7.0469,2.9824,0;11.6618,-4.3849,0;
Duplicates	ChEBI3318_t0;ChEBI3318_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3318_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3318_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3318_t0.sdf