CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2625_p7_t0 (712)

Formula C₄₃H₅₀N₄O₆

MW 718.89

InChIKey RZBFPDQKWUWUCK-QWQZYLQVNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 103

Number_Heavy_Atoms 53

Number_Rings 14

Number_Bonds 116

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 12

ONatoms 10

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.68

logP 5.0336

PSA 87.37

MR 210.021

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 170.2775

PM7_Total_Energy_ev -8457.939

PM7_Electronic_Energy_ev -115288.65922

PM7_Dipole_Debye 12.33595

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.714

PM7_LUMO_Energy_ev -5.247

PM7_COSMO_Area_square_ang 587.43

PM7_COSMO_Volue_cubic_ang 822.89

PM7_Electron_Affinity_ev 5.247

PM7_Ionization_Energy_ev 12.714

PM7_Energy_Gap_ev 7.467

PM7_Global_Hardness_ev 3.7335

PM7_Global_Softness_ev 0.26784518548279096

PM7_Chemical_Potential_ev -8.9805

PM7_Electronigativity_ev 8.9805

PM7_Back_Donation_Energy_ev -0.933375

PM7_Electrophilicity_ev 10.800774106066694

OPENEYE_Name methyl (1~{R},2~{R},6~{R},17~{R},20~{R},21~{R},23~{R},24~{R},31~{R},34~{R},37~{S},41~{R},43~{S},46~{S},47~{R})-26-methoxy-3,22,38-trioxa-10,24-diaza-20,34-diazoniatetradecacyclo[22.20.1.1^{6,17}.1^{31,34}.0^{1,21}.0^{2,6}.0^{9,17}.0^{11,16}.0^{23,31}.0^{23,43}.0^{25,30}.0^{37,41}.0^{20,47}.0^{41,46}]heptatetraconta-8,11,13,15,25(30),26,28-heptaene-8-carboxylate

SMILES c1ccc2c(c1)C34C(=C(CC56C3[NH+](CC4)C7C8(C5OCC6)CC9CC13CCOC1CC[NH+]1C3C3(C9(O7)N(C8)c4c3cccc4OC)CC1)C(=O)OC)N2

Canonical_SMILES COC(=O)C1=C2Nc3c([C@@]42[C@@H]2[C@@]5(C1)CCO[C@H]5[C@@]15C[C@@H]6C[C@]78CCO[C@H]7CC[N@@H+]7[C@@H]8[C@@]8([C@]6(N(C1)c1c(OC)cccc81)O[C@H]5[N@@H+]2CC4)CC7)cccc3

InChI 1/C43H48N4O6/c1-49-29-9-5-7-27-31(29)47-23-40-21-24-20-38-13-18-51-30(38)10-15-45-16-12-42(27,35(38)45)43(24,47)53-37(40)46-17-11-41-26-6-3-4-8-28(26)44-32(41)25(33(48)50-2)22-39(34(41)46)14-19-52-36(39)40/h3-9,24,30,34-37,44H,10-23H2,1-2H3/p+2/fC43H50N4O6/h45-46H/q+2

InChI_3D 1S/C43H48N4O6/c1-49-29-9-5-7-27-31(29)47-23-40-21-24-20-38-13-18-51-30(38)10-15-45-16-12-42(27,35(38)45)43(24,47)53-37(40)46-17-11-41-26-6-3-4-8-28(26)44-32(41)25(33(48)50-2)22-39(34(41)46)14-19-52-36(39)40/h3-9,24,30,34-37,44H,10-23H2,1-2H3/p+2/t24-,30-,34-,35-,36+,37+,38+,39-,40+,41-,42+,43+/m0/s1

AuxInfo 1/1/N:42,43,1,2,3,4,5,6,7,17,18,19,21,20,24,26,25,29,28,22,23,16,27,30,13,8,9,10,12,33,11,14,15,31,32,34,35,39,38,40,36,37,41,44,46,47,45,48,52,53,49,50,51/F:m/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;d4;s5;d6s8;d9;d7s11;;d13;s13;s13;;;;;;;;s17;s18;s19;;s20;s21;s22s23;;;s17;;;s8s14s18s31;s9s19s32;s16s20s31s34;s21s22s32s33;s23s27s34s35;s30s37;;;s10s14;s11s27s41;s24s26s32;s25s31s35;d15;s29s33;s28s34;s35s41;s12s42;s15s43;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s34;s35;s42;s42;s42;s43;s43;s43;s44;s46;s47;/rC:;-.5,-.866,0;6.4833,5.8609,0;1,0,0;5.5698,5.4541,0;0,-1.7321,0;7.2923,5.2731,0;1.5,-.866,0;5.4652,4.4596,0;1,-1.7321,0;6.2742,3.8718,0;7.1878,4.2785,0;3.4962,-2.4752,0;2.5827,-2.0685,0;3.6008,-3.4697,0;4.3052,-1.8874,0;1.851,4.8932,0;3.3826,-.8798,0;5.1562,4.7378,0;4.5097,-1.8439,0;2.7645,2.4974,0;2.9736,2.4974,0;3.9917,1.0962,0;2.66,5.481,0;3.4871,.1148,0;4.4871,5.481,0;6.4652,2.0547,0;5.5097,-1.8439,0;1.7864,2.2895,0;3.8871,2.0907,0;4.9652,-.5433,0;3.6781,4.0797,0;1.9555,3.8987,0;5.0097,-.3051,0;4.9652,1.1887,0;2.4781,-1.0739,0;4.6562,3.8718,0;4.2007,-.8929,0;2.869,3.4919,0;4.9052,.6894,0;4.9652,2.9208,0;8.9104,4.0975,0;4.6188,-4.871,0;1.6691,-2.4752,0;5.9652,2.9208,0;3.5735,5.0742,0;4.4652,.3227,0;2.7917,-4.0575,0;1.2864,3.1555,0;5.8187,-.8929,0;4.4652,2.0547,0;7.9968,3.6908,0;4.5143,-3.8765,0;-.25,.433,0;-1,-.866,0;6.5356,6.3581,0;1.25,.433,0;5.1652,5.748,0;-.25,-2.1651,0;7.7491,5.4764,0;4.7859,-1.7496,0;4.5244,-2.3368,0;1.3703,4.7554,0;1.6318,5.3426,0;3.228,-1.3553,0;2.8935,-.7758,0;5.4908,5.1094,0;5.5607,4.4439,0;4.562,-2.3412,0;4.0207,-1.9479,0;3.2645,2.4974,0;2.8168,2.0002,0;2.8526,2.0123,0;2.4748,2.5323,0;3.8707,.611,0;3.4929,1.131,0;2.3003,5.8283,0;2.9396,5.8955,0;2.9871,.1148,0;3.4348,.612,0;4.2371,5.914,0;4.8916,5.7749,0;6.8483,2.3761,0;6.8483,1.7333,0;5.9988,-1.9479,0;5.4575,-2.3412,0;1.9409,1.814,0;1.3296,2.0861,0;4.3439,1.8873,0;5.1686,-1.0001,0;3.8326,3.6042,0;2.36,4.1926,0;5.4427,-.0551,0;5.2152,1.6217,0;9.1137,3.6407,0;8.707,4.5543,0;9.3671,4.3009,0;5.1161,-4.8187,0;4.1216,-4.9232,0;4.6711,-5.3682,0;1.5652,-2.9643,0;3.169,4.7803,0;4.2619,-.1341,0;

Duplicates ChEBI2625_p7_t0;ChEBI181316_s0_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2625_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2625_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2625_p7_t0.sdf

Formula	C₄₃H₅₀N₄O₆
MW	718.89
InChIKey	RZBFPDQKWUWUCK-QWQZYLQVNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	103
Number_Heavy_Atoms	53
Number_Rings	14
Number_Bonds	116
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	12
ONatoms	10
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.68
logP	5.0336
PSA	87.37
MR	210.021
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	170.2775
PM7_Total_Energy_ev	-8457.939
PM7_Electronic_Energy_ev	-115288.65922
PM7_Dipole_Debye	12.33595
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.714
PM7_LUMO_Energy_ev	-5.247
PM7_COSMO_Area_square_ang	587.43
PM7_COSMO_Volue_cubic_ang	822.89
PM7_Electron_Affinity_ev	5.247
PM7_Ionization_Energy_ev	12.714
PM7_Energy_Gap_ev	7.467
PM7_Global_Hardness_ev	3.7335
PM7_Global_Softness_ev	0.26784518548279096
PM7_Chemical_Potential_ev	-8.9805
PM7_Electronigativity_ev	8.9805
PM7_Back_Donation_Energy_ev	-0.933375
PM7_Electrophilicity_ev	10.800774106066694
OPENEYE_Name	methyl (1~{R},2~{R},6~{R},17~{R},20~{R},21~{R},23~{R},24~{R},31~{R},34~{R},37~{S},41~{R},43~{S},46~{S},47~{R})-26-methoxy-3,22,38-trioxa-10,24-diaza-20,34-diazoniatetradecacyclo[22.20.1.1^{6,17}.1^{31,34}.0^{1,21}.0^{2,6}.0^{9,17}.0^{11,16}.0^{23,31}.0^{23,43}.0^{25,30}.0^{37,41}.0^{20,47}.0^{41,46}]heptatetraconta-8,11,13,15,25(30),26,28-heptaene-8-carboxylate
SMILES	c1ccc2c(c1)C34C(=C(CC56C3[NH+](CC4)C7C8(C5OCC6)CC9CC13CCOC1CC[NH+]1C3C3(C9(O7)N(C8)c4c3cccc4OC)CC1)C(=O)OC)N2
Canonical_SMILES	COC(=O)C1=C2Nc3c([C@@]42[C@@H]2[C@@]5(C1)CCO[C@H]5[C@@]15C[C@@H]6C[C@]78CCO[C@H]7CC[N@@H+]7[C@@H]8[C@@]8([C@]6(N(C1)c1c(OC)cccc81)O[C@H]5[N@@H+]2CC4)CC7)cccc3
InChI	1/C43H48N4O6/c1-49-29-9-5-7-27-31(29)47-23-40-21-24-20-38-13-18-51-30(38)10-15-45-16-12-42(27,35(38)45)43(24,47)53-37(40)46-17-11-41-26-6-3-4-8-28(26)44-32(41)25(33(48)50-2)22-39(34(41)46)14-19-52-36(39)40/h3-9,24,30,34-37,44H,10-23H2,1-2H3/p+2/fC43H50N4O6/h45-46H/q+2
InChI_3D	1S/C43H48N4O6/c1-49-29-9-5-7-27-31(29)47-23-40-21-24-20-38-13-18-51-30(38)10-15-45-16-12-42(27,35(38)45)43(24,47)53-37(40)46-17-11-41-26-6-3-4-8-28(26)44-32(41)25(33(48)50-2)22-39(34(41)46)14-19-52-36(39)40/h3-9,24,30,34-37,44H,10-23H2,1-2H3/p+2/t24-,30-,34-,35-,36+,37+,38+,39-,40+,41-,42+,43+/m0/s1
AuxInfo	1/1/N:42,43,1,2,3,4,5,6,7,17,18,19,21,20,24,26,25,29,28,22,23,16,27,30,13,8,9,10,12,33,11,14,15,31,32,34,35,39,38,40,36,37,41,44,46,47,45,48,52,53,49,50,51/F:m/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;d4;s5;d6s8;d9;d7s11;;d13;s13;s13;;;;;;;;s17;s18;s19;;s20;s21;s22s23;;;s17;;;s8s14s18s31;s9s19s32;s16s20s31s34;s21s22s32s33;s23s27s34s35;s30s37;;;s10s14;s11s27s41;s24s26s32;s25s31s35;d15;s29s33;s28s34;s35s41;s12s42;s15s43;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s34;s35;s42;s42;s42;s43;s43;s43;s44;s46;s47;/rC:;-.5,-.866,0;6.4833,5.8609,0;1,0,0;5.5698,5.4541,0;0,-1.7321,0;7.2923,5.2731,0;1.5,-.866,0;5.4652,4.4596,0;1,-1.7321,0;6.2742,3.8718,0;7.1878,4.2785,0;3.4962,-2.4752,0;2.5827,-2.0685,0;3.6008,-3.4697,0;4.3052,-1.8874,0;1.851,4.8932,0;3.3826,-.8798,0;5.1562,4.7378,0;4.5097,-1.8439,0;2.7645,2.4974,0;2.9736,2.4974,0;3.9917,1.0962,0;2.66,5.481,0;3.4871,.1148,0;4.4871,5.481,0;6.4652,2.0547,0;5.5097,-1.8439,0;1.7864,2.2895,0;3.8871,2.0907,0;4.9652,-.5433,0;3.6781,4.0797,0;1.9555,3.8987,0;5.0097,-.3051,0;4.9652,1.1887,0;2.4781,-1.0739,0;4.6562,3.8718,0;4.2007,-.8929,0;2.869,3.4919,0;4.9052,.6894,0;4.9652,2.9208,0;8.9104,4.0975,0;4.6188,-4.871,0;1.6691,-2.4752,0;5.9652,2.9208,0;3.5735,5.0742,0;4.4652,.3227,0;2.7917,-4.0575,0;1.2864,3.1555,0;5.8187,-.8929,0;4.4652,2.0547,0;7.9968,3.6908,0;4.5143,-3.8765,0;-.25,.433,0;-1,-.866,0;6.5356,6.3581,0;1.25,.433,0;5.1652,5.748,0;-.25,-2.1651,0;7.7491,5.4764,0;4.7859,-1.7496,0;4.5244,-2.3368,0;1.3703,4.7554,0;1.6318,5.3426,0;3.228,-1.3553,0;2.8935,-.7758,0;5.4908,5.1094,0;5.5607,4.4439,0;4.562,-2.3412,0;4.0207,-1.9479,0;3.2645,2.4974,0;2.8168,2.0002,0;2.8526,2.0123,0;2.4748,2.5323,0;3.8707,.611,0;3.4929,1.131,0;2.3003,5.8283,0;2.9396,5.8955,0;2.9871,.1148,0;3.4348,.612,0;4.2371,5.914,0;4.8916,5.7749,0;6.8483,2.3761,0;6.8483,1.7333,0;5.9988,-1.9479,0;5.4575,-2.3412,0;1.9409,1.814,0;1.3296,2.0861,0;4.3439,1.8873,0;5.1686,-1.0001,0;3.8326,3.6042,0;2.36,4.1926,0;5.4427,-.0551,0;5.2152,1.6217,0;9.1137,3.6407,0;8.707,4.5543,0;9.3671,4.3009,0;5.1161,-4.8187,0;4.1216,-4.9232,0;4.6711,-5.3682,0;1.5652,-2.9643,0;3.169,4.7803,0;4.2619,-.1341,0;
Duplicates	ChEBI2625_p7_t0;ChEBI181316_s0_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2625_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2625_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2625_p7_t0.sdf