CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39082_p7 (12639)

Formula C₃₇H₄₄N₅O₈

MW 686.78

InChIKey DTWUHUOPQPMWEM-WUZMNOQCNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 94

Number_Heavy_Atoms 50

Number_Rings 8

Number_Bonds 101

Rotat_Bonds 16

Unbranched_Chain 14

Chiral_Centers 4

ONatoms 13

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 3.23

logP 3.6264

PSA 151.08

MR 191.163

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.01872

PM7_Total_Energy_ev -8423.58632

PM7_Electronic_Energy_ev -108499.04766

PM7_Dipole_Debye 12.09342

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.091

PM7_LUMO_Energy_ev -2.928

PM7_COSMO_Area_square_ang 531.8

PM7_COSMO_Volue_cubic_ang 803.22

PM7_Electron_Affinity_ev 2.928

PM7_Ionization_Energy_ev 10.091

PM7_Energy_Gap_ev 7.163

PM7_Global_Hardness_ev 3.5815

PM7_Global_Softness_ev 0.27921262041044254

PM7_Chemical_Potential_ev -6.5095

PM7_Electronigativity_ev 6.5095

PM7_Back_Donation_Energy_ev -0.895375

PM7_Electrophilicity_ev 5.91562058495044

OPENEYE_Name 2-[2-[2-[3-[[(2~{S},3~{R},4~{R},6~{R})-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1^{2,6}.0^{7,28}.0^{8,13}.0^{15,19}.0^{20,27}.0^{21,26}]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]amino]-3-oxo-propoxy]ethoxy]ethoxy]ethoxymethylammonium

SMILES c1ccc2c(c1)c3c4c(c5c6ccccc6n7c5c3n2C8CC(C(C7(O8)C)OC)NC(=O)CCOCCOCCOCCOC[NH3+])CNC4=O

Canonical_SMILES [NH3+]COCCOCCOCCOCCC(=O)N[C@@H]1C[C@H]2O[C@]([C@@H]1OC)(C)n1c3ccccc3c3c1c1n2c2ccccc2c1c1c3CNC1=O

InChI 1/C37H43N5O8/c1-37-35(45-2)25(40-28(43)11-12-46-13-14-47-15-16-48-17-18-49-21-38)19-29(50-37)41-26-9-5-3-7-22(26)31-32-24(20-39-36(32)44)30-23-8-4-6-10-27(23)42(37)34(30)33(31)41/h3-10,25,29,35H,11-21,38H2,1-2H3,(H,39,44)(H,40,43)/p+1/fC37H44N5O8/h38-40H/q+1

InChI_3D 1S/C37H43N5O8/c1-37-35(45-2)25(40-28(43)11-12-46-13-14-47-15-16-48-17-18-49-21-38)19-29(50-37)41-26-9-5-3-7-22(26)31-32-24(20-39-36(32)44)30-23-8-4-6-10-27(23)42(37)34(30)33(31)41/h3-10,25,29,35H,11-21,38H2,1-2H3,(H,39,44)(H,40,43)/p+1/t25-,29-,35-,37+/m1/s1

AuxInfo 1/1/N:27,28,1,2,3,4,5,6,7,8,29,30,31,32,33,34,35,36,22,21,37,9,10,14,23,15,16,20,25,12,11,13,17,18,24,19,26,41,40,42,38,39,44,43,46,47,48,49,50,45/F:m/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;s9;s10;d11;d12s13;d7s9;d8s10;s11;s12d17;s13;;s14;;s22;s23;s22;s24;s26;;s20;s29;;s31;;s33;;s35;;s15s17s25;s16s18s26;s19s21;s37;s20s23;d19;d20;s25s26;s24s28;s30s31;s32s33;s34s35;s36s37;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;s22;s22;s23;s24;s25;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s40;s41;s41;s42;s41;/rC:;6.7615,-3.0104,0;-.5,-.866,0;6.4525,-3.9615,0;1,0,0;6.0924,-2.2673,0;0,-1.7321,0;5.4744,-4.1694,0;1.5,-.866,0;5.1143,-2.4752,0;2.4781,-1.0739,0;4.3052,-1.8874,0;3.2872,-.4862,0;4.2007,-.8929,0;1,-1.7321,0;4.8052,-3.4263,0;2.5827,-2.0685,0;3.4962,-2.4752,0;3.3917,.5084,0;2.4007,-5.7629,0;4.8698,-.1497,0;.7709,-4.2059,0;.1243,-4.9687,0;-.6385,-4.3221,0;1.4175,-3.443,0;-1.4013,-3.6755,0;-1.862,-4.5631,0;-2.4166,-6.4199,0;3.1635,-6.4095,0;3.9263,-7.0561,0;5.452,-8.3493,0;6.2148,-8.9959,0;7.7405,-10.2891,0;8.5033,-10.9357,0;10.029,-12.2289,0;10.7918,-12.8755,0;12.3175,-14.1687,0;1.6691,-2.4752,0;3.8052,-3.4263,0;4.3698,.7163,0;13.0803,-14.8153,0;1.4593,-6.1002,0;2.6485,1.1775,0;2.5792,-4.779,0;-2.3692,-3.4239,0;-1.77,-5.657,0;4.6892,-7.7027,0;6.9776,-9.6425,0;9.2661,-11.5823,0;11.5546,-13.5221,0;-.25,.433,0;7.2506,-2.9065,0;-1,-.866,0;6.7871,-4.3331,0;1.25,.433,0;6.2469,-1.7918,0;-.25,-2.1651,0;5.3199,-4.6449,0;5.2743,.1441,0;5.2044,-.5213,0;.3895,-3.8826,0;1.1524,-4.5292,0;-.199,-5.3501,0;-.3152,-3.9407,0;.9737,-3.2127,0;-2.3058,-4.3327,0;-1.4182,-4.7934,0;-2.0923,-5.0069,0;-2.7981,-6.0966,0;-2.0352,-6.7432,0;-2.7399,-6.8013,0;3.4868,-6.0281,0;2.8402,-6.7909,0;4.2496,-6.6747,0;3.603,-7.4375,0;5.1287,-8.7307,0;5.7753,-7.9679,0;6.5381,-8.6145,0;5.8915,-9.3773,0;7.4172,-10.6705,0;8.0638,-9.9077,0;8.8266,-10.5543,0;8.18,-11.3171,0;9.7057,-12.6103,0;10.3523,-11.8475,0;11.1151,-12.4941,0;10.4685,-13.2569,0;11.9942,-14.5501,0;12.6408,-13.7873,0;4.5732,1.1731,0;13.4036,-14.4339,0;12.757,-15.1967,0;1.37,-6.5922,0;13.4617,-15.1386,0;

Duplicates ChEBI39082_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39082_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39082_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39082_p7.sdf

Formula	C₃₇H₄₄N₅O₈
MW	686.78
InChIKey	DTWUHUOPQPMWEM-WUZMNOQCNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	94
Number_Heavy_Atoms	50
Number_Rings	8
Number_Bonds	101
Rotat_Bonds	16
Unbranched_Chain	14
Chiral_Centers	4
ONatoms	13
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	3.23
logP	3.6264
PSA	151.08
MR	191.163
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.01872
PM7_Total_Energy_ev	-8423.58632
PM7_Electronic_Energy_ev	-108499.04766
PM7_Dipole_Debye	12.09342
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.091
PM7_LUMO_Energy_ev	-2.928
PM7_COSMO_Area_square_ang	531.8
PM7_COSMO_Volue_cubic_ang	803.22
PM7_Electron_Affinity_ev	2.928
PM7_Ionization_Energy_ev	10.091
PM7_Energy_Gap_ev	7.163
PM7_Global_Hardness_ev	3.5815
PM7_Global_Softness_ev	0.27921262041044254
PM7_Chemical_Potential_ev	-6.5095
PM7_Electronigativity_ev	6.5095
PM7_Back_Donation_Energy_ev	-0.895375
PM7_Electrophilicity_ev	5.91562058495044
OPENEYE_Name	2-[2-[2-[3-[[(2~{S},3~{R},4~{R},6~{R})-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1^{2,6}.0^{7,28}.0^{8,13}.0^{15,19}.0^{20,27}.0^{21,26}]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]amino]-3-oxo-propoxy]ethoxy]ethoxy]ethoxymethylammonium
SMILES	c1ccc2c(c1)c3c4c(c5c6ccccc6n7c5c3n2C8CC(C(C7(O8)C)OC)NC(=O)CCOCCOCCOCCOC[NH3+])CNC4=O
Canonical_SMILES	[NH3+]COCCOCCOCCOCCC(=O)N[C@@H]1C[C@H]2O[C@]([C@@H]1OC)(C)n1c3ccccc3c3c1c1n2c2ccccc2c1c1c3CNC1=O
InChI	1/C37H43N5O8/c1-37-35(45-2)25(40-28(43)11-12-46-13-14-47-15-16-48-17-18-49-21-38)19-29(50-37)41-26-9-5-3-7-22(26)31-32-24(20-39-36(32)44)30-23-8-4-6-10-27(23)42(37)34(30)33(31)41/h3-10,25,29,35H,11-21,38H2,1-2H3,(H,39,44)(H,40,43)/p+1/fC37H44N5O8/h38-40H/q+1
InChI_3D	1S/C37H43N5O8/c1-37-35(45-2)25(40-28(43)11-12-46-13-14-47-15-16-48-17-18-49-21-38)19-29(50-37)41-26-9-5-3-7-22(26)31-32-24(20-39-36(32)44)30-23-8-4-6-10-27(23)42(37)34(30)33(31)41/h3-10,25,29,35H,11-21,38H2,1-2H3,(H,39,44)(H,40,43)/p+1/t25-,29-,35-,37+/m1/s1
AuxInfo	1/1/N:27,28,1,2,3,4,5,6,7,8,29,30,31,32,33,34,35,36,22,21,37,9,10,14,23,15,16,20,25,12,11,13,17,18,24,19,26,41,40,42,38,39,44,43,46,47,48,49,50,45/F:m/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;s9;s10;d11;d12s13;d7s9;d8s10;s11;s12d17;s13;;s14;;s22;s23;s22;s24;s26;;s20;s29;;s31;;s33;;s35;;s15s17s25;s16s18s26;s19s21;s37;s20s23;d19;d20;s25s26;s24s28;s30s31;s32s33;s34s35;s36s37;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;s22;s22;s23;s24;s25;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s40;s41;s41;s42;s41;/rC:;6.7615,-3.0104,0;-.5,-.866,0;6.4525,-3.9615,0;1,0,0;6.0924,-2.2673,0;0,-1.7321,0;5.4744,-4.1694,0;1.5,-.866,0;5.1143,-2.4752,0;2.4781,-1.0739,0;4.3052,-1.8874,0;3.2872,-.4862,0;4.2007,-.8929,0;1,-1.7321,0;4.8052,-3.4263,0;2.5827,-2.0685,0;3.4962,-2.4752,0;3.3917,.5084,0;2.4007,-5.7629,0;4.8698,-.1497,0;.7709,-4.2059,0;.1243,-4.9687,0;-.6385,-4.3221,0;1.4175,-3.443,0;-1.4013,-3.6755,0;-1.862,-4.5631,0;-2.4166,-6.4199,0;3.1635,-6.4095,0;3.9263,-7.0561,0;5.452,-8.3493,0;6.2148,-8.9959,0;7.7405,-10.2891,0;8.5033,-10.9357,0;10.029,-12.2289,0;10.7918,-12.8755,0;12.3175,-14.1687,0;1.6691,-2.4752,0;3.8052,-3.4263,0;4.3698,.7163,0;13.0803,-14.8153,0;1.4593,-6.1002,0;2.6485,1.1775,0;2.5792,-4.779,0;-2.3692,-3.4239,0;-1.77,-5.657,0;4.6892,-7.7027,0;6.9776,-9.6425,0;9.2661,-11.5823,0;11.5546,-13.5221,0;-.25,.433,0;7.2506,-2.9065,0;-1,-.866,0;6.7871,-4.3331,0;1.25,.433,0;6.2469,-1.7918,0;-.25,-2.1651,0;5.3199,-4.6449,0;5.2743,.1441,0;5.2044,-.5213,0;.3895,-3.8826,0;1.1524,-4.5292,0;-.199,-5.3501,0;-.3152,-3.9407,0;.9737,-3.2127,0;-2.3058,-4.3327,0;-1.4182,-4.7934,0;-2.0923,-5.0069,0;-2.7981,-6.0966,0;-2.0352,-6.7432,0;-2.7399,-6.8013,0;3.4868,-6.0281,0;2.8402,-6.7909,0;4.2496,-6.6747,0;3.603,-7.4375,0;5.1287,-8.7307,0;5.7753,-7.9679,0;6.5381,-8.6145,0;5.8915,-9.3773,0;7.4172,-10.6705,0;8.0638,-9.9077,0;8.8266,-10.5543,0;8.18,-11.3171,0;9.7057,-12.6103,0;10.3523,-11.8475,0;11.1151,-12.4941,0;10.4685,-13.2569,0;11.9942,-14.5501,0;12.6408,-13.7873,0;4.5732,1.1731,0;13.4036,-14.4339,0;12.757,-15.1967,0;1.37,-6.5922,0;13.4617,-15.1386,0;
Duplicates	ChEBI39082_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39082_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39082_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39082_p7.sdf