CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9644 (4421)

Formula C₄₀H₄₆N₄O₂

MW 614.83

InChIKey IIYHWTVUYIYKKG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 92

Number_Heavy_Atoms 46

Number_Rings 11

Number_Bonds 102

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 8

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 1.51

logP 4.4108

PSA 46.94

MR 197.644

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 376.70456

PM7_Total_Energy_ev -6852.64473

PM7_Electronic_Energy_ev -88660.19443

PM7_Dipole_Debye 9.25489

PM7_Point_Group C2

PM7_HOMO_Energy_ev -12.467

PM7_LUMO_Energy_ev -5.03

PM7_COSMO_Area_square_ang 541.41

PM7_COSMO_Volue_cubic_ang 754.57

PM7_Electron_Affinity_ev 5.03

PM7_Ionization_Energy_ev 12.467

PM7_Energy_Gap_ev 7.437

PM7_Global_Hardness_ev 3.7185

PM7_Global_Softness_ev 0.26892564205997044

PM7_Chemical_Potential_ev -8.7485

PM7_Electronigativity_ev 8.7485

PM7_Back_Donation_Energy_ev -0.929625

PM7_Electrophilicity_ev 10.291280388597553

OPENEYE_Name (2~{E})-2-[(1~{S},9~{Z},11~{S},13~{S},14~{S},17~{S},25~{Z},27~{S},30~{S},33~{S},35~{S},36~{S},38~{E})-38-(2-hydroxyethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.2^{11,14}.1^{1,26}.1^{10,17}.0^{2,7}.0^{13,17}.0^{18,23}.0^{30,33}.0^{8,35}.0^{24,36}]octatriaconta-2,4,6,9,18,20,22,25-octaen-28-ylidene]ethanol

SMILES c1ccc2c(c1)C34CC[N+]5(C3CC(C6=CN7c8ccccc8C91C7C(=CN2C46)C2C(=CCO)C[N+](C9C2)(CC1)C)C(=CCO)C5)C

Canonical_SMILES OC/C=C1/C[N@+]2(C)CC[C@@]34[C@@H]2C[C@@H]1C1=CN2c5ccccc5[C@]56[C@@H]2C(=CN([C@H]31)c1c4cccc1)[C@H]1C[C@@H]6[N@@+](CC5)(C/C/1=C/CO)C

InChI 1/C40H46N4O2/c1-43-15-13-39-31-7-3-5-9-33(31)41-22-30-28-20-36-40(14-16-44(36,2)24-26(28)12-18-46)32-8-4-6-10-34(32)42(38(30)40)21-29(37(39)41)27(19-35(39)43)25(23-43)11-17-45/h3-12,21-22,27-28,35-38,45-46H,13-20,23-24H2,1-2H3/q+2

InChI_3D 1S/C40H46N4O2/c1-43-15-13-39-31-7-3-5-9-33(31)41-22-30-28-20-36-40(14-16-44(36,2)24-26(28)12-18-46)32-8-4-6-10-34(32)42(38(30)40)21-29(37(39)41)27(19-35(39)43)25(23-43)11-17-45/h3-12,21-22,27-28,35-38,45-46H,13-20,23-24H2,1-2H3/q+2/b25-11-,26-12-,29-21-,30-22-/t27-,28-,35-,36-,37-,38-,39+,40+,43-,44-/m0/s1

AuxInfo 1/0/N:37,38,1,2,3,4,5,6,7,8,20,19,23,24,27,28,40,39,26,25,14,13,22,21,18,17,30,29,16,15,9,10,11,12,33,34,32,31,35,36,41,42,43,44,46,45/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)(45,46)/CRV:43+1,44+1/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;w13;w14;;;w17;w18;s17;s18;;;;;s23;s24;s15s17s25;s16s18s26;s15;s16;s26;s25;s9s23s32s33;s10s24s31s34;;;s19;s20;s11s13s32;s12s14s31;s22s27s33s37;s21s28s34s38;s39;s40;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;s33;s34;s37;s37;s37;s38;s38;s38;s39;s39;s40;s40;s45;s46;/rC:;2.1314,1.7523,0;-.5,-.866,0;1.3327,1.1505,0;1,0,0;3.0519,1.3616,0;0,-1.7321,0;1.4546,.1579,0;1.5,-.866,0;3.1738,.369,0;1,-1.7321,0;2.3751,-.2328,0;8.2779,-.0614,0;2.006,-1.8976,0;7.5119,-.7041,0;2.0235,-2.8975,0;6.7799,.8656,0;.1487,-2.7664,0;8.3659,1.6052,0;-1.067,-4.0252,0;5.9607,1.4392,0;-.2897,-1.8676,0;1.7588,-.3793,0;3.4779,.6526,0;5.7864,-.5532,0;.8203,-4.1434,0;.7612,-.3095,0;4.1339,1.4073,0;6.6927,-.1306,0;1.0622,-3.1731,0;7.4247,-1.7003,0;9.9169,-.9146,0;1.5396,-4.8381,0;5.6993,-1.5494,0;2.4781,-1.0739,0;3.9929,-.2046,0;.7813,-1.4565,0;5.0239,2.7663,0;8.4531,2.6014,0;-2.0373,-3.7833,0;9.2741,-.1485,0;2.7007,-1.1783,0;-.0478,-.8973,0;5.0544,1.0166,0;8.5402,3.5976,0;-3.0076,-3.5414,0;-.25,.433,0;2.0705,2.2486,0;-1,-.866,0;.8725,1.3459,0;1.25,.433,0;3.4512,1.6625,0;-.25,-2.1651,0;1.0553,-.143,0;8.1276,.4155,0;1.5408,-1.7144,0;8.7755,1.3184,0;-.9292,-4.5059,0;5.674,1.8488,0;6.3143,1.7928,0;-.6574,-2.2065,0;-.7198,-1.6126,0;1.6492,.1086,0;2.1947,-.1343,0;3.0786,.3517,0;3.1369,1.0183,0;5.2883,-.5968,0;5.657,-.0702,0;.5407,-4.5579,0;.3635,-3.9401,0;.3637,-.0063,0;.9377,.1583,0;3.7244,1.6941,0;4.3763,1.8446,0;7.1459,.0807,0;1.4219,-3.5205,0;7.3038,-2.1855,0;9.8733,-1.4126,0;1.9336,-5.1459,0;5.708,-2.0493,0;.5017,-1.871,0;1.0609,-1.042,0;1.1958,-1.7361,0;4.524,2.7576,0;5.5238,2.7751,0;5.0152,3.2662,0;7.955,2.645,0;8.9512,2.5578,0;-1.9163,-3.2982,0;-2.1582,-4.2685,0;8.1307,3.8844,0;-3.1454,-3.0608,0;

Duplicates ChEBI9644

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9644.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9644.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9644.sdf

Formula	C₄₀H₄₆N₄O₂
MW	614.83
InChIKey	IIYHWTVUYIYKKG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	92
Number_Heavy_Atoms	46
Number_Rings	11
Number_Bonds	102
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	8
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	1.51
logP	4.4108
PSA	46.94
MR	197.644
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	376.70456
PM7_Total_Energy_ev	-6852.64473
PM7_Electronic_Energy_ev	-88660.19443
PM7_Dipole_Debye	9.25489
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-12.467
PM7_LUMO_Energy_ev	-5.03
PM7_COSMO_Area_square_ang	541.41
PM7_COSMO_Volue_cubic_ang	754.57
PM7_Electron_Affinity_ev	5.03
PM7_Ionization_Energy_ev	12.467
PM7_Energy_Gap_ev	7.437
PM7_Global_Hardness_ev	3.7185
PM7_Global_Softness_ev	0.26892564205997044
PM7_Chemical_Potential_ev	-8.7485
PM7_Electronigativity_ev	8.7485
PM7_Back_Donation_Energy_ev	-0.929625
PM7_Electrophilicity_ev	10.291280388597553
OPENEYE_Name	(2~{E})-2-[(1~{S},9~{Z},11~{S},13~{S},14~{S},17~{S},25~{Z},27~{S},30~{S},33~{S},35~{S},36~{S},38~{E})-38-(2-hydroxyethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.2^{11,14}.1^{1,26}.1^{10,17}.0^{2,7}.0^{13,17}.0^{18,23}.0^{30,33}.0^{8,35}.0^{24,36}]octatriaconta-2,4,6,9,18,20,22,25-octaen-28-ylidene]ethanol
SMILES	c1ccc2c(c1)C34CC[N+]5(C3CC(C6=CN7c8ccccc8C91C7C(=CN2C46)C2C(=CCO)C[N+](C9C2)(CC1)C)C(=CCO)C5)C
Canonical_SMILES	OC/C=C1/C[N@+]2(C)CC[C@@]34[C@@H]2C[C@@H]1C1=CN2c5ccccc5[C@]56[C@@H]2C(=CN([C@H]31)c1c4cccc1)[C@H]1C[C@@H]6[N@@+](CC5)(C/C/1=C/CO)C
InChI	1/C40H46N4O2/c1-43-15-13-39-31-7-3-5-9-33(31)41-22-30-28-20-36-40(14-16-44(36,2)24-26(28)12-18-46)32-8-4-6-10-34(32)42(38(30)40)21-29(37(39)41)27(19-35(39)43)25(23-43)11-17-45/h3-12,21-22,27-28,35-38,45-46H,13-20,23-24H2,1-2H3/q+2
InChI_3D	1S/C40H46N4O2/c1-43-15-13-39-31-7-3-5-9-33(31)41-22-30-28-20-36-40(14-16-44(36,2)24-26(28)12-18-46)32-8-4-6-10-34(32)42(38(30)40)21-29(37(39)41)27(19-35(39)43)25(23-43)11-17-45/h3-12,21-22,27-28,35-38,45-46H,13-20,23-24H2,1-2H3/q+2/b25-11-,26-12-,29-21-,30-22-/t27-,28-,35-,36-,37-,38-,39+,40+,43-,44-/m0/s1
AuxInfo	1/0/N:37,38,1,2,3,4,5,6,7,8,20,19,23,24,27,28,40,39,26,25,14,13,22,21,18,17,30,29,16,15,9,10,11,12,33,34,32,31,35,36,41,42,43,44,46,45/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)(45,46)/CRV:43+1,44+1/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;w13;w14;;;w17;w18;s17;s18;;;;;s23;s24;s15s17s25;s16s18s26;s15;s16;s26;s25;s9s23s32s33;s10s24s31s34;;;s19;s20;s11s13s32;s12s14s31;s22s27s33s37;s21s28s34s38;s39;s40;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;s33;s34;s37;s37;s37;s38;s38;s38;s39;s39;s40;s40;s45;s46;/rC:;2.1314,1.7523,0;-.5,-.866,0;1.3327,1.1505,0;1,0,0;3.0519,1.3616,0;0,-1.7321,0;1.4546,.1579,0;1.5,-.866,0;3.1738,.369,0;1,-1.7321,0;2.3751,-.2328,0;8.2779,-.0614,0;2.006,-1.8976,0;7.5119,-.7041,0;2.0235,-2.8975,0;6.7799,.8656,0;.1487,-2.7664,0;8.3659,1.6052,0;-1.067,-4.0252,0;5.9607,1.4392,0;-.2897,-1.8676,0;1.7588,-.3793,0;3.4779,.6526,0;5.7864,-.5532,0;.8203,-4.1434,0;.7612,-.3095,0;4.1339,1.4073,0;6.6927,-.1306,0;1.0622,-3.1731,0;7.4247,-1.7003,0;9.9169,-.9146,0;1.5396,-4.8381,0;5.6993,-1.5494,0;2.4781,-1.0739,0;3.9929,-.2046,0;.7813,-1.4565,0;5.0239,2.7663,0;8.4531,2.6014,0;-2.0373,-3.7833,0;9.2741,-.1485,0;2.7007,-1.1783,0;-.0478,-.8973,0;5.0544,1.0166,0;8.5402,3.5976,0;-3.0076,-3.5414,0;-.25,.433,0;2.0705,2.2486,0;-1,-.866,0;.8725,1.3459,0;1.25,.433,0;3.4512,1.6625,0;-.25,-2.1651,0;1.0553,-.143,0;8.1276,.4155,0;1.5408,-1.7144,0;8.7755,1.3184,0;-.9292,-4.5059,0;5.674,1.8488,0;6.3143,1.7928,0;-.6574,-2.2065,0;-.7198,-1.6126,0;1.6492,.1086,0;2.1947,-.1343,0;3.0786,.3517,0;3.1369,1.0183,0;5.2883,-.5968,0;5.657,-.0702,0;.5407,-4.5579,0;.3635,-3.9401,0;.3637,-.0063,0;.9377,.1583,0;3.7244,1.6941,0;4.3763,1.8446,0;7.1459,.0807,0;1.4219,-3.5205,0;7.3038,-2.1855,0;9.8733,-1.4126,0;1.9336,-5.1459,0;5.708,-2.0493,0;.5017,-1.871,0;1.0609,-1.042,0;1.1958,-1.7361,0;4.524,2.7576,0;5.5238,2.7751,0;5.0152,3.2662,0;7.955,2.645,0;8.9512,2.5578,0;-1.9163,-3.2982,0;-2.1582,-4.2685,0;8.1307,3.8844,0;-3.1454,-3.0608,0;
Duplicates	ChEBI9644
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9644.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9644.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9644.sdf