CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192929_s0_p7 (106423)

Formula C₃₅H₅₂N₈O₁₀

MW 744.84

InChIKey SKTFAQNZNWTXFP-ZWBILKPHNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 105

Number_Heavy_Atoms 53

Number_Rings 4

Number_Bonds 108

Rotat_Bonds 24

Unbranched_Chain 6

Chiral_Centers 7

ONatoms 18

HB_Donor 10

HB_Acceptor 6

OpenEye_HB_Donors 16

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 12

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP -3.06

logP 2.4554

PSA 327.82

MR 194.814

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.28294

PM7_Total_Energy_ev -9430.16956

PM7_Electronic_Energy_ev -107614.11755

PM7_Dipole_Debye 27.4849

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.062

PM7_LUMO_Energy_ev -4.599

PM7_COSMO_Area_square_ang 695.34

PM7_COSMO_Volue_cubic_ang 888.05

PM7_Electron_Affinity_ev 4.599

PM7_Ionization_Energy_ev 12.062

PM7_Energy_Gap_ev 7.463

PM7_Global_Hardness_ev 3.7315

PM7_Global_Softness_ev 0.26798874447273213

PM7_Chemical_Potential_ev -8.3305

PM7_Electronigativity_ev 8.3305

PM7_Back_Donation_Energy_ev -0.932875

PM7_Electrophilicity_ev 9.298838302291303

OPENEYE_Name diaminomethylene-[4-[[(2~{R},3~{R})-5-[(~{Z})-3-[4-(diaminomethyleneammonio)butylamino]-3-oxo-prop-1-enyl]-7-methoxy-2-[4-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]-2,3-dihydrobenzofuran-3-carbonyl]amino]butyl]ammonium

SMILES c1cc(ccc1C2C(c3cc(cc(c3O2)OC)C=CC(=O)NCCCC[NH+]=C(N)N)C(=O)NCCCC[NH+]=C(N)N)OC4C(C(C(C(O4)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2ccc(cc2)[C@@H]2Oc3c([C@H]2C(=O)NCCCC[NH]=C(N)N)cc(cc3OC)/C=CC(=O)NCCCC[NH]=C(N)N)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C35H50N8O10/c1-50-23-17-19(6-11-25(45)40-12-2-4-14-42-34(36)37)16-22-26(32(49)41-13-3-5-15-43-35(38)39)30(53-31(22)23)20-7-9-21(10-8-20)51-33-29(48)28(47)27(46)24(18-44)52-33/h6-11,16-17,24,26-30,33,44,46-48H,2-5,12-15,18H2,1H3,(H,40,45)(H,41,49)(H4,36,37,42)(H4,38,39,43)/p+2/fC35H52N8O10/h40-43H,36-39H2/q+2

InChI_3D 1S/C35H52N8O10/c1-50-23-17-19(6-11-25(45)40-12-2-4-14-42-34(36)37)16-22-26(32(49)41-13-3-5-15-43-35(38)39)30(53-31(22)23)20-7-9-21(10-8-20)51-33-29(48)28(47)27(46)24(18-44)52-33/h6-11,16-17,24,26-30,33,42-44,46-48H,2-5,12-15,18,36-39H2,1H3,(H,40,45)(H,41,49)/b11-6-/t24-,26-,27-,28+,29+,30+,33-/m1/s1

AuxInfo 1/1/N:26,30,31,28,29,13,1,2,3,4,14,34,35,32,33,5,6,27,7,8,11,9,12,24,15,19,22,21,23,20,10,16,25,17,18,38,39,40,41,42,43,36,37,51,44,49,48,50,45,53,52,47,46/E:(7,8)(9,10)(36,37)(38,39)/F:m/E:m/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5s6;s1d2;s5;d9;s3d4;d6s10;s7;w13;s14;;;;s9s16;s8s19;;s21;s21;s22;s23;;s24;;;s28;s29;s28;s29;s30;s31;d17s32;d18s33;s17;s17;s18;s18;s15s34;s16s35;d15;d16;s10s20;s24s25;s21;s22;s23;s27;s11s25;s12s26;s1;s2;s3;s4;s5;s6;s13;s14;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s38;s38;s39;s39;s40;s40;s41;s41;s42;s43;s48;s49;s50;s51;s36;s37;/rC:3.8181,2.149,0;4.9791,.8598,0;4.565,2.8217,0;5.7261,1.5325,0;.868,-.4978,0;0,1.0058,0;;4.0289,1.1715,0;1.736,-.0012,0;1.736,1.0058,0;5.5228,2.5168,0;.868,1.5138,0;-.8653,-.5013,0;-1.732,-.0025,0;-2.5974,-.5038,0;4.2093,-1.1876,0;-7.7892,-3.5113,0;9.4054,-4.1877,0;2.6938,-.3125,0;3.2858,.5023,0;5.9903,5.898,0;6.9895,5.9398,0;5.5218,5.0145,0;7.5256,5.0895,0;6.0579,4.1642,0;1.734,3.0138,0;8.9131,4.0231,0;-6.06,-1.5088,0;6.8073,-3.6876,0;-5.1947,-1.0075,0;5.9413,-3.1876,0;-6.9253,-2.01,0;7.6733,-4.1877,0;-4.3294,-.5063,0;5.0753,-2.6876,0;-7.7906,-2.5113,0;8.5393,-4.6877,0;-8.6545,-4.0125,0;-6.9224,-4.01,0;10.2714,-4.6878,0;9.4054,-3.1877,0;-3.4641,-.005,0;4.2093,-2.1876,0;-2.5959,-1.5038,0;5.0754,-.6876,0;2.6938,1.3169,0;7.0625,4.1973,0;4.3243,6.4337,0;6.6154,7.6493,0;4.7807,4.3431,0;9.706,3.4137,0;6.2659,3.186,0;.868,2.5138,0;3.3423,2.3028,0;5.0824,.3706,0;4.4596,3.3105,0;6.2011,1.3766,0;.8677,-.9978,0;-.4337,1.2545,0;-.8646,-1.0013,0;-1.7328,.4975,0;2.4904,-.7693,0;3.6574,.1677,0;6.0574,6.3934,0;7.4521,6.1294,0;5.1272,5.3215,0;7.8951,5.4262,0;5.5947,3.9759,0;1.984,2.5808,0;1.484,3.4468,0;2.167,3.2638,0;9.2178,4.4195,0;8.6084,3.6266,0;-6.3106,-1.0761,0;-5.8094,-1.9414,0;6.5573,-4.1206,0;7.0573,-3.2546,0;-4.9441,-1.4402,0;-5.4453,-.5749,0;6.1913,-2.7546,0;5.6913,-3.6206,0;-7.1759,-1.5774,0;-6.6747,-2.4427,0;7.4233,-4.6207,0;7.9233,-3.7547,0;-4.0788,-.9389,0;-4.58,-.0736,0;5.3253,-2.2546,0;4.8253,-3.1206,0;-9.0878,-3.7631,0;-8.6537,-4.5125,0;-6.9217,-4.51,0;-6.4898,-3.7594,0;10.2714,-5.1878,0;10.7044,-4.4378,0;9.8384,-2.9378,0;8.9724,-2.9377,0;-3.4648,.495,0;3.7763,-2.4375,0;4.2189,6.9224,0;6.985,7.9861,0;4.3047,4.4961,0;10.1681,3.6047,0;-8.224,-2.2619,0;8.5393,-5.1877,0;

Duplicates ChEBI192929_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192929_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192929_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192929_s0_p7.sdf

Formula	C₃₅H₅₂N₈O₁₀
MW	744.84
InChIKey	SKTFAQNZNWTXFP-ZWBILKPHNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	105
Number_Heavy_Atoms	53
Number_Rings	4
Number_Bonds	108
Rotat_Bonds	24
Unbranched_Chain	6
Chiral_Centers	7
ONatoms	18
HB_Donor	10
HB_Acceptor	6
OpenEye_HB_Donors	16
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	12
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	-3.06
logP	2.4554
PSA	327.82
MR	194.814
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.28294
PM7_Total_Energy_ev	-9430.16956
PM7_Electronic_Energy_ev	-107614.11755
PM7_Dipole_Debye	27.4849
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.062
PM7_LUMO_Energy_ev	-4.599
PM7_COSMO_Area_square_ang	695.34
PM7_COSMO_Volue_cubic_ang	888.05
PM7_Electron_Affinity_ev	4.599
PM7_Ionization_Energy_ev	12.062
PM7_Energy_Gap_ev	7.463
PM7_Global_Hardness_ev	3.7315
PM7_Global_Softness_ev	0.26798874447273213
PM7_Chemical_Potential_ev	-8.3305
PM7_Electronigativity_ev	8.3305
PM7_Back_Donation_Energy_ev	-0.932875
PM7_Electrophilicity_ev	9.298838302291303
OPENEYE_Name	diaminomethylene-[4-[[(2~{R},3~{R})-5-[(~{Z})-3-[4-(diaminomethyleneammonio)butylamino]-3-oxo-prop-1-enyl]-7-methoxy-2-[4-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]-2,3-dihydrobenzofuran-3-carbonyl]amino]butyl]ammonium
SMILES	c1cc(ccc1C2C(c3cc(cc(c3O2)OC)C=CC(=O)NCCCC[NH+]=C(N)N)C(=O)NCCCC[NH+]=C(N)N)OC4C(C(C(C(O4)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2ccc(cc2)[C@@H]2Oc3c([C@H]2C(=O)NCCCC[NH]=C(N)N)cc(cc3OC)/C=CC(=O)NCCCC[NH]=C(N)N)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C35H50N8O10/c1-50-23-17-19(6-11-25(45)40-12-2-4-14-42-34(36)37)16-22-26(32(49)41-13-3-5-15-43-35(38)39)30(53-31(22)23)20-7-9-21(10-8-20)51-33-29(48)28(47)27(46)24(18-44)52-33/h6-11,16-17,24,26-30,33,44,46-48H,2-5,12-15,18H2,1H3,(H,40,45)(H,41,49)(H4,36,37,42)(H4,38,39,43)/p+2/fC35H52N8O10/h40-43H,36-39H2/q+2
InChI_3D	1S/C35H52N8O10/c1-50-23-17-19(6-11-25(45)40-12-2-4-14-42-34(36)37)16-22-26(32(49)41-13-3-5-15-43-35(38)39)30(53-31(22)23)20-7-9-21(10-8-20)51-33-29(48)28(47)27(46)24(18-44)52-33/h6-11,16-17,24,26-30,33,42-44,46-48H,2-5,12-15,18,36-39H2,1H3,(H,40,45)(H,41,49)/b11-6-/t24-,26-,27-,28+,29+,30+,33-/m1/s1
AuxInfo	1/1/N:26,30,31,28,29,13,1,2,3,4,14,34,35,32,33,5,6,27,7,8,11,9,12,24,15,19,22,21,23,20,10,16,25,17,18,38,39,40,41,42,43,36,37,51,44,49,48,50,45,53,52,47,46/E:(7,8)(9,10)(36,37)(38,39)/F:m/E:m/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5s6;s1d2;s5;d9;s3d4;d6s10;s7;w13;s14;;;;s9s16;s8s19;;s21;s21;s22;s23;;s24;;;s28;s29;s28;s29;s30;s31;d17s32;d18s33;s17;s17;s18;s18;s15s34;s16s35;d15;d16;s10s20;s24s25;s21;s22;s23;s27;s11s25;s12s26;s1;s2;s3;s4;s5;s6;s13;s14;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s38;s38;s39;s39;s40;s40;s41;s41;s42;s43;s48;s49;s50;s51;s36;s37;/rC:3.8181,2.149,0;4.9791,.8598,0;4.565,2.8217,0;5.7261,1.5325,0;.868,-.4978,0;0,1.0058,0;;4.0289,1.1715,0;1.736,-.0012,0;1.736,1.0058,0;5.5228,2.5168,0;.868,1.5138,0;-.8653,-.5013,0;-1.732,-.0025,0;-2.5974,-.5038,0;4.2093,-1.1876,0;-7.7892,-3.5113,0;9.4054,-4.1877,0;2.6938,-.3125,0;3.2858,.5023,0;5.9903,5.898,0;6.9895,5.9398,0;5.5218,5.0145,0;7.5256,5.0895,0;6.0579,4.1642,0;1.734,3.0138,0;8.9131,4.0231,0;-6.06,-1.5088,0;6.8073,-3.6876,0;-5.1947,-1.0075,0;5.9413,-3.1876,0;-6.9253,-2.01,0;7.6733,-4.1877,0;-4.3294,-.5063,0;5.0753,-2.6876,0;-7.7906,-2.5113,0;8.5393,-4.6877,0;-8.6545,-4.0125,0;-6.9224,-4.01,0;10.2714,-4.6878,0;9.4054,-3.1877,0;-3.4641,-.005,0;4.2093,-2.1876,0;-2.5959,-1.5038,0;5.0754,-.6876,0;2.6938,1.3169,0;7.0625,4.1973,0;4.3243,6.4337,0;6.6154,7.6493,0;4.7807,4.3431,0;9.706,3.4137,0;6.2659,3.186,0;.868,2.5138,0;3.3423,2.3028,0;5.0824,.3706,0;4.4596,3.3105,0;6.2011,1.3766,0;.8677,-.9978,0;-.4337,1.2545,0;-.8646,-1.0013,0;-1.7328,.4975,0;2.4904,-.7693,0;3.6574,.1677,0;6.0574,6.3934,0;7.4521,6.1294,0;5.1272,5.3215,0;7.8951,5.4262,0;5.5947,3.9759,0;1.984,2.5808,0;1.484,3.4468,0;2.167,3.2638,0;9.2178,4.4195,0;8.6084,3.6266,0;-6.3106,-1.0761,0;-5.8094,-1.9414,0;6.5573,-4.1206,0;7.0573,-3.2546,0;-4.9441,-1.4402,0;-5.4453,-.5749,0;6.1913,-2.7546,0;5.6913,-3.6206,0;-7.1759,-1.5774,0;-6.6747,-2.4427,0;7.4233,-4.6207,0;7.9233,-3.7547,0;-4.0788,-.9389,0;-4.58,-.0736,0;5.3253,-2.2546,0;4.8253,-3.1206,0;-9.0878,-3.7631,0;-8.6537,-4.5125,0;-6.9217,-4.51,0;-6.4898,-3.7594,0;10.2714,-5.1878,0;10.7044,-4.4378,0;9.8384,-2.9378,0;8.9724,-2.9377,0;-3.4648,.495,0;3.7763,-2.4375,0;4.2189,6.9224,0;6.985,7.9861,0;4.3047,4.4961,0;10.1681,3.6047,0;-8.224,-2.2619,0;8.5393,-5.1877,0;
Duplicates	ChEBI192929_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192929_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192929_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192929_s0_p7.sdf