CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3253 (1148)

Formula C₄₀H₄₄N₄O

MW 596.81

InChIKey DWELRYDMYVJVSL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 89

Number_Heavy_Atoms 45

Number_Rings 12

Number_Bonds 100

Rotat_Bonds 0

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 5

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 3.98

logP 6.1516

PSA 15.71

MR 194.367

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 397.39474

PM7_Total_Energy_ev -6531.51091

PM7_Electronic_Energy_ev -86648.12579

PM7_Dipole_Debye 4.10001

PM7_Point_Group C2

PM7_HOMO_Energy_ev -13.05

PM7_LUMO_Energy_ev -5.008

PM7_COSMO_Area_square_ang 506.91

PM7_COSMO_Volue_cubic_ang 721.15

PM7_Electron_Affinity_ev 5.008

PM7_Ionization_Energy_ev 13.05

PM7_Energy_Gap_ev 8.042

PM7_Global_Hardness_ev 4.021

PM7_Global_Softness_ev 0.2486943546381497

PM7_Chemical_Potential_ev -9.029

PM7_Electronigativity_ev 9.029

PM7_Back_Donation_Energy_ev -1.00525

PM7_Electrophilicity_ev 10.137135165381746

OPENEYE_Name (1~{R},9~{R},11~{R},13~{S},15~{S},16~{S},19~{R},29~{S},30~{E},32~{S},35~{S},38~{E})-30,38-di(ethylidene)-16,32-dimethyl-10-oxa-8,26-diaza-16,32-diazoniadodecacyclo[27.5.2.2^{13,16}.1^{8,12}.0^{1,9}.0^{2,7}.0^{9,28}.0^{11,19}.0^{11,26}.0^{15,19}.0^{20,25}.0^{32,35}]nonatriaconta-2,4,6,12(39),20,22,24,27-octaene

SMILES c1ccc2c(c1)C34CC[N+]5(C3CC(C6=CN7c8ccccc8C91C73C(=CN2C46O3)C2C(=CC)C[N+](C9C2)(CC1)C)C(=CC)C5)C

Canonical_SMILES C/C=C1/C[N@+]2(C)CC[C@@]34[C@@H]2C[C@@H]1C1=CN2c5ccccc5[C@]56[C@]72O[C@@]31N(C=C7[C@H]1C[C@@H]6[N@@+](CC5)(C/C/1=C/C)C)c1c4cccc1

InChI 1/C40H44N4O/c1-5-25-23-43(3)17-15-37-29-11-7-10-14-34(29)42-22-32-28-20-36-38(16-18-44(36,4)24-26(28)6-2)30-12-8-9-13-33(30)41-21-31(27(25)19-35(37)43)39(37,42)45-40(32,38)41/h5-14,21-22,27-28,35-36H,15-20,23-24H2,1-4H3/q+2

InChI_3D 1S/C40H44N4O/c1-5-25-23-43(3)17-15-37-29-11-7-10-14-34(29)42-22-32-28-20-36-38(16-18-44(36,4)24-26(28)6-2)30-12-8-9-13-33(30)41-21-31(27(25)19-35(37)43)39(37,42)45-40(32,38)41/h5-14,21-22,27-28,35-36H,15-20,23-24H2,1-4H3/q+2/b25-5-,26-6-/t27-,28-,35-,36-,37+,38+,39+,40+,43-,44-/m0/s1

AuxInfo 1/0/N:37,38,40,39,19,20,2,1,3,4,6,5,7,8,24,23,28,27,25,26,13,14,21,22,17,18,29,30,10,9,15,16,11,12,32,31,34,33,36,35,41,42,44,43,45/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)/CRV:43+1,44+1/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;d13;d14;;;w17;w18;s17;s18;;;;;s23;s24;s15s17s25;s16s18s26;s26;s25;s9s23s31;s10s24s32;s16s33;s15s34;s19;s20;;;s11s13s35;s12s14s36;s22s27s31s39;s21s28s32s40;s35s36;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;/rC:;10.196,1.7777,0;-.5,-.866,0;9.387,2.3654,0;1,0,0;10.0914,.7831,0;0,-1.7321,0;8.4734,1.9587,0;1.5,-.866,0;9.1779,.3764,0;1,-1.7321,0;8.3689,.9642,0;10.0891,-4.8291,0;6.5817,.5843,0;9.42,-4.0859,0;5.9126,-.1588,0;10.7072,-2.927,0;4.6254,1.0001,0;11.8781,-4.2275,0;5.7964,2.3006,0;11.0162,-1.9759,0;3.6473,1.208,0;1.6691,-.4862,0;9.538,.1685,0;9.0599,-2.3917,0;4.2653,-.6941,0;1.9781,.4649,0;10.4516,-.2382,0;9.729,-3.1349,0;4.9344,.0491,0;4.5743,-1.6451,0;8.0817,-2.5996,0;2.4781,-1.0739,0;8.8689,-.5747,0;8.802,-5.988,0;9.82,-4.5868,0;12.8563,-4.0196,0;5.4874,3.2517,0;2.2664,2.0636,0;12.0114,-.692,0;9.7801,-5.7801,0;7.5599,.3764,0;2.9781,.4649,0;10.347,-1.2328,0;9.7155,-5.5813,0;-.25,.433,0;10.6527,1.981,0;-1,-.866,0;9.4392,2.8627,0;1.25,.433,0;10.496,.4893,0;-.25,-2.1651,0;8.0689,2.2526,0;10.5782,-4.7251,0;6.4272,1.0598,0;11.7236,-4.703,0;6.2855,2.1967,0;11.324,-1.5819,0;11.4576,-2.2106,0;3.2233,1.473,0;3.8346,1.6716,0;1.4191,-.9192,0;1.2124,-.2828,0;9.1335,.4624,0;9.788,.6015,0;8.8726,-1.9281,0;9.4839,-2.1268,0;3.8238,-.9288,0;3.9575,-.3001,0;1.4891,.5689,0;2.0304,.9622,0;10.6061,.2373,0;10.9406,-.3422,0;10.0636,-3.5064,0;5.269,.4207,0;4.7777,-2.1019,0;7.6062,-2.7542,0;12.7523,-3.5305,0;12.9602,-4.5086,0;13.3454,-3.9156,0;5.0119,3.0972,0;5.9629,3.4062,0;5.3329,3.7272,0;1.8096,1.8602,0;2.7231,2.267,0;2.063,2.5204,0;11.8569,-.2165,0;12.1659,-1.1675,0;12.4869,-.5375,0;

Duplicates ChEBI3253

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3253.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3253.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3253.sdf

Formula	C₄₀H₄₄N₄O
MW	596.81
InChIKey	DWELRYDMYVJVSL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	89
Number_Heavy_Atoms	45
Number_Rings	12
Number_Bonds	100
Rotat_Bonds	0
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	5
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	3.98
logP	6.1516
PSA	15.71
MR	194.367
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	397.39474
PM7_Total_Energy_ev	-6531.51091
PM7_Electronic_Energy_ev	-86648.12579
PM7_Dipole_Debye	4.10001
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-13.05
PM7_LUMO_Energy_ev	-5.008
PM7_COSMO_Area_square_ang	506.91
PM7_COSMO_Volue_cubic_ang	721.15
PM7_Electron_Affinity_ev	5.008
PM7_Ionization_Energy_ev	13.05
PM7_Energy_Gap_ev	8.042
PM7_Global_Hardness_ev	4.021
PM7_Global_Softness_ev	0.2486943546381497
PM7_Chemical_Potential_ev	-9.029
PM7_Electronigativity_ev	9.029
PM7_Back_Donation_Energy_ev	-1.00525
PM7_Electrophilicity_ev	10.137135165381746
OPENEYE_Name	(1~{R},9~{R},11~{R},13~{S},15~{S},16~{S},19~{R},29~{S},30~{E},32~{S},35~{S},38~{E})-30,38-di(ethylidene)-16,32-dimethyl-10-oxa-8,26-diaza-16,32-diazoniadodecacyclo[27.5.2.2^{13,16}.1^{8,12}.0^{1,9}.0^{2,7}.0^{9,28}.0^{11,19}.0^{11,26}.0^{15,19}.0^{20,25}.0^{32,35}]nonatriaconta-2,4,6,12(39),20,22,24,27-octaene
SMILES	c1ccc2c(c1)C34CC[N+]5(C3CC(C6=CN7c8ccccc8C91C73C(=CN2C46O3)C2C(=CC)C[N+](C9C2)(CC1)C)C(=CC)C5)C
Canonical_SMILES	C/C=C1/C[N@+]2(C)CC[C@@]34[C@@H]2C[C@@H]1C1=CN2c5ccccc5[C@]56[C@]72O[C@@]31N(C=C7[C@H]1C[C@@H]6[N@@+](CC5)(C/C/1=C/C)C)c1c4cccc1
InChI	1/C40H44N4O/c1-5-25-23-43(3)17-15-37-29-11-7-10-14-34(29)42-22-32-28-20-36-38(16-18-44(36,4)24-26(28)6-2)30-12-8-9-13-33(30)41-21-31(27(25)19-35(37)43)39(37,42)45-40(32,38)41/h5-14,21-22,27-28,35-36H,15-20,23-24H2,1-4H3/q+2
InChI_3D	1S/C40H44N4O/c1-5-25-23-43(3)17-15-37-29-11-7-10-14-34(29)42-22-32-28-20-36-38(16-18-44(36,4)24-26(28)6-2)30-12-8-9-13-33(30)41-21-31(27(25)19-35(37)43)39(37,42)45-40(32,38)41/h5-14,21-22,27-28,35-36H,15-20,23-24H2,1-4H3/q+2/b25-5-,26-6-/t27-,28-,35-,36-,37+,38+,39+,40+,43-,44-/m0/s1
AuxInfo	1/0/N:37,38,40,39,19,20,2,1,3,4,6,5,7,8,24,23,28,27,25,26,13,14,21,22,17,18,29,30,10,9,15,16,11,12,32,31,34,33,36,35,41,42,44,43,45/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)/CRV:43+1,44+1/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;d13;d14;;;w17;w18;s17;s18;;;;;s23;s24;s15s17s25;s16s18s26;s26;s25;s9s23s31;s10s24s32;s16s33;s15s34;s19;s20;;;s11s13s35;s12s14s36;s22s27s31s39;s21s28s32s40;s35s36;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;/rC:;10.196,1.7777,0;-.5,-.866,0;9.387,2.3654,0;1,0,0;10.0914,.7831,0;0,-1.7321,0;8.4734,1.9587,0;1.5,-.866,0;9.1779,.3764,0;1,-1.7321,0;8.3689,.9642,0;10.0891,-4.8291,0;6.5817,.5843,0;9.42,-4.0859,0;5.9126,-.1588,0;10.7072,-2.927,0;4.6254,1.0001,0;11.8781,-4.2275,0;5.7964,2.3006,0;11.0162,-1.9759,0;3.6473,1.208,0;1.6691,-.4862,0;9.538,.1685,0;9.0599,-2.3917,0;4.2653,-.6941,0;1.9781,.4649,0;10.4516,-.2382,0;9.729,-3.1349,0;4.9344,.0491,0;4.5743,-1.6451,0;8.0817,-2.5996,0;2.4781,-1.0739,0;8.8689,-.5747,0;8.802,-5.988,0;9.82,-4.5868,0;12.8563,-4.0196,0;5.4874,3.2517,0;2.2664,2.0636,0;12.0114,-.692,0;9.7801,-5.7801,0;7.5599,.3764,0;2.9781,.4649,0;10.347,-1.2328,0;9.7155,-5.5813,0;-.25,.433,0;10.6527,1.981,0;-1,-.866,0;9.4392,2.8627,0;1.25,.433,0;10.496,.4893,0;-.25,-2.1651,0;8.0689,2.2526,0;10.5782,-4.7251,0;6.4272,1.0598,0;11.7236,-4.703,0;6.2855,2.1967,0;11.324,-1.5819,0;11.4576,-2.2106,0;3.2233,1.473,0;3.8346,1.6716,0;1.4191,-.9192,0;1.2124,-.2828,0;9.1335,.4624,0;9.788,.6015,0;8.8726,-1.9281,0;9.4839,-2.1268,0;3.8238,-.9288,0;3.9575,-.3001,0;1.4891,.5689,0;2.0304,.9622,0;10.6061,.2373,0;10.9406,-.3422,0;10.0636,-3.5064,0;5.269,.4207,0;4.7777,-2.1019,0;7.6062,-2.7542,0;12.7523,-3.5305,0;12.9602,-4.5086,0;13.3454,-3.9156,0;5.0119,3.0972,0;5.9629,3.4062,0;5.3329,3.7272,0;1.8096,1.8602,0;2.7231,2.267,0;2.063,2.5204,0;11.8569,-.2165,0;12.1659,-1.1675,0;12.4869,-.5375,0;
Duplicates	ChEBI3253
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3253.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3253.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3253.sdf