CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28703_s0_p7 (8356)

Formula C₂₁H₄₃N₇O₁₄P

MW 648.58

InChIKey CYLJNXXMQIXPAD-IVIHRNGUNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 88

Number_Heavy_Atoms 43

Number_Rings 3

Number_Bonds 90

Rotat_Bonds 21

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 21

HB_Donor 13

HB_Acceptor 9

OpenEye_HB_Donors 18

OpenEye_HB_Acceptors 13

Lipinski_HB_Donors 13

Lipinski_HB_Acceptors 21

Lipinski_Violations 3

XLogP3 0

XLogP -10.12

logP -5.1622

PSA 379.62

MR 144.286

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -456.60878

PM7_Total_Energy_ev -8766.9578

PM7_Electronic_Energy_ev -100994.96701

PM7_Dipole_Debye 29.95068

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.908

PM7_LUMO_Energy_ev -3.662

PM7_COSMO_Area_square_ang 498.6

PM7_COSMO_Volue_cubic_ang 690.47

PM7_Electron_Affinity_ev 3.662

PM7_Ionization_Energy_ev 9.908

PM7_Energy_Gap_ev 6.246

PM7_Global_Hardness_ev 3.123

PM7_Global_Softness_ev 0.3202049311559398

PM7_Chemical_Potential_ev -6.785

PM7_Electronigativity_ev 6.785

PM7_Back_Donation_Energy_ev -0.78075

PM7_Electrophilicity_ev 7.370513128402178

OPENEYE_Name [(2~{S},3~{S},4~{R},5~{S})-5-[(1~{R},2~{S},3~{R},4~{R},5~{S},6~{S})-2,4-bis[[amino(azaniumylidene)methyl]amino]-3,5,6-trihydroxy-cyclohexoxy]-4-[(2~{S},3~{S},4~{S},5~{R},6~{S})-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylammonio)tetrahydropyran-2-yl]oxy-2-methyl-tetrahydrofuran-3-yl]methyl phosphate

SMILES C(=[NH2+])(N)NC1C(C(C(C(C1O)O)OC2C(C(C(O2)C)COP(=O)([O-])[O-])OC3C(C(C(C(O3)CO)O)O)[NH2+]C)NC(=[NH2+])N)O

Canonical_SMILES OC[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H]([C@@H]2COP(=O)(O)O)C)O[C@H]2[C@@H](O)[C@@H](O)[C@@H]([C@H]([C@@H]2NC(=[NH2])N)O)NC(=[NH2])N)[C@H]([C@@H]([C@H]1O)O)[NH2+]C

InChI 1/C21H42N7O14P/c1-5-6(4-38-43(35,36)37)16(41-18-10(26-2)14(33)11(30)7(3-29)40-18)19(39-5)42-17-9(28-21(24)25)12(31)8(27-20(22)23)13(32)15(17)34/h5-19,26,29-34H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,35,36,37)/p+1/fC21H43N7O14P/h26-28H,22-25H2/q+1

InChI_3D 1S/C21H44N7O14P/c1-5-6(4-38-43(35,36)37)16(41-18-10(26-2)14(33)11(30)7(3-29)40-18)19(39-5)42-17-9(28-21(24)25)12(31)8(27-20(22)23)13(32)15(17)34/h5-19,26-34H,3-4,22-25H2,1-2H3,(H2,35,36,37)/p+1/t5-,6-,7-,8+,9-,10-,11-,12+,13-,14-,15-,16+,17+,18-,19-/m0/s1

AuxInfo 1/1/N:18,19,21,20,14,3,15,4,5,6,13,8,9,11,12,7,10,16,17,1,2,22,24,23,25,28,26,27,37,36,32,33,34,35,29,38,39,42,30,31,40,41,43/E:(22,23)(24,25)(35,36,37)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCN+N+NNNNN+OOOOOOOOOO-O-OOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4s5;s4;s5;s6;s9s10;s11;s3;s13;s6;s7;s14;;s3;s15;d1;d2;s1;s2;s1s4;s2s5;s6s19;;s14s17;s15s16;s8;s9;s11;s12;s13;s21;;;s7s16;s10s17;s20;d29s38s39s42;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s25;s25;s26;s27;s28;s32;s33;s34;s35;s36;s37;s22;s23;s28;/rC:-1.3758,8.0822,0;-6.6339,5.5402,0;-5.2404,.5097,0;-2.5289,5.9649,0;-4.2236,5.5933,0;-.8675,.4975,0;-4.3131,.8882,0;-3.4828,6.265,0;-2.3135,4.983,0;-4.0083,4.6114,0;;-3.0521,4.3013,0;.8675,.4975,0;-5.8838,1.275,0;.8675,1.5027,0;-.8675,1.5027,0;-4.3842,1.8872,0;-6.6749,1.8868,0;-1.5479,-1.3832,0;-4.4146,-1.0333,0;1.4725,3.1448,0;-.5827,7.4732,0;-6.5002,6.5312,0;-1.245,9.0736,0;-7.559,5.1605,0;-2.2998,7.6999,0;-5.8425,4.9288,0;-1.2077,-.4429,0;-7.0596,-2.4488,0;-5.3597,2.1271,0;0,2.0104,0;-4.8677,7.3349,0;-.6965,5.6522,0;1.1236,-1.3417,0;-1.6641,3.2355,0;2.5912,.7997,0;1.8182,4.0831,0;-6.6498,-1.0953,0;-5.7061,-2.8587,0;-2.5903,1.1954,0;-4.2475,2.8778,0;-5.2963,-1.5051,0;-6.178,-1.977,0;-5.6544,.2293,0;-2.0293,5.9861,0;-4.4905,6.0161,0;-1.36,.5838,0;-4.174,.4079,0;-3.2513,6.7082,0;-2.0442,4.5618,0;-4.5079,4.5917,0;-.321,-.3833,0;-3.2849,3.8588,0;1.0376,.0273,0;-6.2301,.9143,0;1.3597,1.4149,0;-1.0404,1.9719,0;-3.8844,1.8707,0;-6.369,2.2823,0;-7.0704,2.1926,0;-6.9808,1.4912,0;-1.0777,-1.5533,0;-2.0181,-1.2131,0;-1.718,-1.8534,0;-4.1787,-1.4741,0;-3.9738,-.7973,0;1.0033,3.3177,0;1.9417,2.9719,0;-.1207,7.6644,0;-6.0376,6.721,0;-1.6415,9.3781,0;-.783,9.2648,0;-7.9547,5.4661,0;-7.6259,4.665,0;-2.6964,8.0044,0;-5.9094,4.4333,0;-.7375,-.613,0;-4.8008,7.8304,0;-.3,5.3477,0;.9521,-1.8113,0;-1.2021,3.4267,0;2.9122,.4164,0;1.4983,4.4674,0;-.6481,6.9775,0;-6.8959,6.8368,0;-1.6779,-.2728,0;

Duplicates ChEBI28703_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28703_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28703_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28703_s0_p7.sdf

Formula	C₂₁H₄₃N₇O₁₄P
MW	648.58
InChIKey	CYLJNXXMQIXPAD-IVIHRNGUNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	88
Number_Heavy_Atoms	43
Number_Rings	3
Number_Bonds	90
Rotat_Bonds	21
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	21
HB_Donor	13
HB_Acceptor	9
OpenEye_HB_Donors	18
OpenEye_HB_Acceptors	13
Lipinski_HB_Donors	13
Lipinski_HB_Acceptors	21
Lipinski_Violations	3
XLogP3	0
XLogP	-10.12
logP	-5.1622
PSA	379.62
MR	144.286
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-456.60878
PM7_Total_Energy_ev	-8766.9578
PM7_Electronic_Energy_ev	-100994.96701
PM7_Dipole_Debye	29.95068
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.908
PM7_LUMO_Energy_ev	-3.662
PM7_COSMO_Area_square_ang	498.6
PM7_COSMO_Volue_cubic_ang	690.47
PM7_Electron_Affinity_ev	3.662
PM7_Ionization_Energy_ev	9.908
PM7_Energy_Gap_ev	6.246
PM7_Global_Hardness_ev	3.123
PM7_Global_Softness_ev	0.3202049311559398
PM7_Chemical_Potential_ev	-6.785
PM7_Electronigativity_ev	6.785
PM7_Back_Donation_Energy_ev	-0.78075
PM7_Electrophilicity_ev	7.370513128402178
OPENEYE_Name	[(2~{S},3~{S},4~{R},5~{S})-5-[(1~{R},2~{S},3~{R},4~{R},5~{S},6~{S})-2,4-bis[[amino(azaniumylidene)methyl]amino]-3,5,6-trihydroxy-cyclohexoxy]-4-[(2~{S},3~{S},4~{S},5~{R},6~{S})-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylammonio)tetrahydropyran-2-yl]oxy-2-methyl-tetrahydrofuran-3-yl]methyl phosphate
SMILES	C(=[NH2+])(N)NC1C(C(C(C(C1O)O)OC2C(C(C(O2)C)COP(=O)([O-])[O-])OC3C(C(C(C(O3)CO)O)O)[NH2+]C)NC(=[NH2+])N)O
Canonical_SMILES	OC[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H]([C@@H]2COP(=O)(O)O)C)O[C@H]2[C@@H](O)[C@@H](O)[C@@H]([C@H]([C@@H]2NC(=[NH2])N)O)NC(=[NH2])N)[C@H]([C@@H]([C@H]1O)O)[NH2+]C
InChI	1/C21H42N7O14P/c1-5-6(4-38-43(35,36)37)16(41-18-10(26-2)14(33)11(30)7(3-29)40-18)19(39-5)42-17-9(28-21(24)25)12(31)8(27-20(22)23)13(32)15(17)34/h5-19,26,29-34H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,35,36,37)/p+1/fC21H43N7O14P/h26-28H,22-25H2/q+1
InChI_3D	1S/C21H44N7O14P/c1-5-6(4-38-43(35,36)37)16(41-18-10(26-2)14(33)11(30)7(3-29)40-18)19(39-5)42-17-9(28-21(24)25)12(31)8(27-20(22)23)13(32)15(17)34/h5-19,26-34H,3-4,22-25H2,1-2H3,(H2,35,36,37)/p+1/t5-,6-,7-,8+,9-,10-,11-,12+,13-,14-,15-,16+,17+,18-,19-/m0/s1
AuxInfo	1/1/N:18,19,21,20,14,3,15,4,5,6,13,8,9,11,12,7,10,16,17,1,2,22,24,23,25,28,26,27,37,36,32,33,34,35,29,38,39,42,30,31,40,41,43/E:(22,23)(24,25)(35,36,37)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCN+N+NNNNN+OOOOOOOOOO-O-OOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4s5;s4;s5;s6;s9s10;s11;s3;s13;s6;s7;s14;;s3;s15;d1;d2;s1;s2;s1s4;s2s5;s6s19;;s14s17;s15s16;s8;s9;s11;s12;s13;s21;;;s7s16;s10s17;s20;d29s38s39s42;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s25;s25;s26;s27;s28;s32;s33;s34;s35;s36;s37;s22;s23;s28;/rC:-1.3758,8.0822,0;-6.6339,5.5402,0;-5.2404,.5097,0;-2.5289,5.9649,0;-4.2236,5.5933,0;-.8675,.4975,0;-4.3131,.8882,0;-3.4828,6.265,0;-2.3135,4.983,0;-4.0083,4.6114,0;;-3.0521,4.3013,0;.8675,.4975,0;-5.8838,1.275,0;.8675,1.5027,0;-.8675,1.5027,0;-4.3842,1.8872,0;-6.6749,1.8868,0;-1.5479,-1.3832,0;-4.4146,-1.0333,0;1.4725,3.1448,0;-.5827,7.4732,0;-6.5002,6.5312,0;-1.245,9.0736,0;-7.559,5.1605,0;-2.2998,7.6999,0;-5.8425,4.9288,0;-1.2077,-.4429,0;-7.0596,-2.4488,0;-5.3597,2.1271,0;0,2.0104,0;-4.8677,7.3349,0;-.6965,5.6522,0;1.1236,-1.3417,0;-1.6641,3.2355,0;2.5912,.7997,0;1.8182,4.0831,0;-6.6498,-1.0953,0;-5.7061,-2.8587,0;-2.5903,1.1954,0;-4.2475,2.8778,0;-5.2963,-1.5051,0;-6.178,-1.977,0;-5.6544,.2293,0;-2.0293,5.9861,0;-4.4905,6.0161,0;-1.36,.5838,0;-4.174,.4079,0;-3.2513,6.7082,0;-2.0442,4.5618,0;-4.5079,4.5917,0;-.321,-.3833,0;-3.2849,3.8588,0;1.0376,.0273,0;-6.2301,.9143,0;1.3597,1.4149,0;-1.0404,1.9719,0;-3.8844,1.8707,0;-6.369,2.2823,0;-7.0704,2.1926,0;-6.9808,1.4912,0;-1.0777,-1.5533,0;-2.0181,-1.2131,0;-1.718,-1.8534,0;-4.1787,-1.4741,0;-3.9738,-.7973,0;1.0033,3.3177,0;1.9417,2.9719,0;-.1207,7.6644,0;-6.0376,6.721,0;-1.6415,9.3781,0;-.783,9.2648,0;-7.9547,5.4661,0;-7.6259,4.665,0;-2.6964,8.0044,0;-5.9094,4.4333,0;-.7375,-.613,0;-4.8008,7.8304,0;-.3,5.3477,0;.9521,-1.8113,0;-1.2021,3.4267,0;2.9122,.4164,0;1.4983,4.4674,0;-.6481,6.9775,0;-6.8959,6.8368,0;-1.6779,-.2728,0;
Duplicates	ChEBI28703_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28703_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28703_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28703_s0_p7.sdf