CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15715_s0_p7 (5106)

Formula C₂₁H₄₁N₇O₁₅P

MW 662.57

InChIKey BFUAJTIVTIKBSB-XUBYZZCHNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 87

Number_Heavy_Atoms 44

Number_Rings 3

Number_Bonds 89

Rotat_Bonds 21

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 22

HB_Donor 13

HB_Acceptor 10

OpenEye_HB_Donors 18

OpenEye_HB_Acceptors 14

Lipinski_HB_Donors 13

Lipinski_HB_Acceptors 22

Lipinski_Violations 3

XLogP3 0

XLogP -10.4

logP -5.8407

PSA 396.69

MR 144.524

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -472.35854

PM7_Total_Energy_ev -9034.60307

PM7_Electronic_Energy_ev -101302.26411

PM7_Dipole_Debye 30.1875

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.893

PM7_LUMO_Energy_ev -3.639

PM7_COSMO_Area_square_ang 516.08

PM7_COSMO_Volue_cubic_ang 705.51

PM7_Electron_Affinity_ev 3.639

PM7_Ionization_Energy_ev 9.893

PM7_Energy_Gap_ev 6.254

PM7_Global_Hardness_ev 3.127

PM7_Global_Softness_ev 0.3197953309881676

PM7_Chemical_Potential_ev -6.766

PM7_Electronigativity_ev 6.766

PM7_Back_Donation_Energy_ev -0.78175

PM7_Electrophilicity_ev 7.319916213623281

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

SMILES C(=O)C1(C(C(OC1C)OC2C(C(C(C(C2O)O)NC(=[NH2+])N)O)NC(=[NH2+])N)OC3C(C(C(C(O3)CO)O)OP(=O)([O-])[O-])[NH2+]C)O

Canonical_SMILES OC[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H]([C@H]([C@@H]3NC(=[NH2])N)O)NC(=[NH2])N)O[C@H]([C@]2(O)C=O)C)[C@H]([C@@H]([C@H]1O)OP(=O)(O)O)[NH2+]C

InChI 1/C21H40N7O15P/c1-5-21(35,4-30)16(42-17-9(26-2)15(43-44(36,37)38)10(31)6(3-29)40-17)18(39-5)41-14-8(28-20(24)25)11(32)7(27-19(22)23)12(33)13(14)34/h4-18,26,29,31-35H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,36,37,38)/p+1/fC21H41N7O15P/h26-28H,22-25H2/q+1

InChI_3D 1S/C21H42N7O15P/c1-5-21(35,4-30)16(42-17-9(26-2)15(43-44(36,37)38)10(31)6(3-29)40-17)18(39-5)41-14-8(28-20(24)25)11(32)7(27-19(22)23)12(33)13(14)34/h4-18,26-29,31-35H,3,22-25H2,1-2H3,(H2,36,37,38)/p+1/t5-,6-,7+,8-,9-,10-,11+,12-,13+,14+,15-,16-,17-,18-,21+/m0/s1

AuxInfo 1/1/N:19,20,21,1,15,14,4,5,6,12,7,8,11,9,10,13,16,17,2,3,18,22,24,23,25,28,26,27,38,29,36,33,34,35,37,30,39,40,32,31,41,42,43,44/E:(22,23)(24,25)(36,37,38)/F:m/E:m/rA:85cCCCCCCCCCCCCCCCCCCCCCN+N+NNNNN+OOOOOOOOOOO-O-OOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s4;s5;s6;s8s9;s10;;s12;;s6;s13;s1s13s15;s15;;s14;d2;d3;s2;s3;s2s4;s3s5;s6s20;d1;;s14s16;s15s17;s7;s8;s11;s12;s18;s21;;;s9s17;s13s16;s10;d30s39s40s43;s1;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s22;s23;s24;s24;s25;s25;s26;s27;s28;s33;s34;s35;s36;s37;s38;s22;s23;s28;/rC:-3.5642,-.9559,0;-6.5253,7.6985,0;-2.7457,4.2865,0;-5.9906,5.3477,0;-4.4606,4.5297,0;-.8675,.4975,0;-4.991,5.3774,0;-6.4645,4.4612,0;-4.9345,3.6432,0;;-5.9389,3.6045,0;.8675,.4975,0;-4.3131,.8882,0;.8675,1.5027,0;-4.8644,-.6372,0;-.8675,1.5027,0;-5.3126,.9193,0;-4.036,-.0742,0;-6.0773,-1.8987,0;-1.5479,-1.3832,0;1.4725,3.1448,0;-7.454,7.3278,0;-1.9584,3.6698,0;-6.382,8.6882,0;-2.6052,5.2765,0;-5.7398,7.0796,0;-3.6733,3.913,0;-1.2077,-.4429,0;-2.5647,-.9881,0;2.4077,-2.875,0;0,2.0104,0;-5.6569,-.0199,0;-4.0634,5.7508,0;-7.839,5.5444,0;-7.5642,2.9557,0;2.5912,.7997,0;-3.1096,.3021,0;1.8182,4.0831,0;.999,-2.7504,0;2.5323,-1.4663,0;-5.1751,1.9098,0;-2.5903,1.1954,0;1.1236,-1.3417,0;1.7656,-2.1083,0;-3.828,-1.3807,0;-6.4657,5.5037,0;-4.0889,4.8641,0;-1.36,.5838,0;-5.0934,5.8668,0;-6.8382,4.1289,0;-4.459,3.4886,0;-.321,-.3833,0;-5.835,3.1154,0;1.0376,.0273,0;-4.3494,1.3868,0;1.3597,1.4149,0;-4.5419,-1.0193,0;-1.0404,1.9719,0;-5.7977,1.0405,0;-6.4377,-1.5521,0;-5.7169,-2.2452,0;-6.4239,-2.2591,0;-1.0777,-1.5533,0;-2.0181,-1.2131,0;-1.718,-1.8534,0;1.0033,3.3177,0;1.9417,2.9719,0;-7.5257,6.833,0;-2.0287,3.1747,0;-6.7747,8.9977,0;-5.9176,8.8736,0;-2.1414,5.4633,0;-2.9988,5.5849,0;-5.2755,7.265,0;-3.7435,3.418,0;-.7375,-.613,0;-3.9932,6.2459,0;-8.3034,5.359,0;-7.6358,2.4609,0;2.9122,.4164,0;-3.0409,.7974,0;1.4983,4.4674,0;-7.8467,7.6373,0;-1.4946,3.8565,0;-1.6779,-.2728,0;

Duplicates ChEBI15715_s0_p7;ChEBI57482

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15715_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15715_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15715_s0_p7.sdf

Formula	C₂₁H₄₁N₇O₁₅P
MW	662.57
InChIKey	BFUAJTIVTIKBSB-XUBYZZCHNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	87
Number_Heavy_Atoms	44
Number_Rings	3
Number_Bonds	89
Rotat_Bonds	21
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	22
HB_Donor	13
HB_Acceptor	10
OpenEye_HB_Donors	18
OpenEye_HB_Acceptors	14
Lipinski_HB_Donors	13
Lipinski_HB_Acceptors	22
Lipinski_Violations	3
XLogP3	0
XLogP	-10.4
logP	-5.8407
PSA	396.69
MR	144.524
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-472.35854
PM7_Total_Energy_ev	-9034.60307
PM7_Electronic_Energy_ev	-101302.26411
PM7_Dipole_Debye	30.1875
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.893
PM7_LUMO_Energy_ev	-3.639
PM7_COSMO_Area_square_ang	516.08
PM7_COSMO_Volue_cubic_ang	705.51
PM7_Electron_Affinity_ev	3.639
PM7_Ionization_Energy_ev	9.893
PM7_Energy_Gap_ev	6.254
PM7_Global_Hardness_ev	3.127
PM7_Global_Softness_ev	0.3197953309881676
PM7_Chemical_Potential_ev	-6.766
PM7_Electronigativity_ev	6.766
PM7_Back_Donation_Energy_ev	-0.78175
PM7_Electrophilicity_ev	7.319916213623281
OPENEYE_Name	[(2~{S},3~{S},4~{S},5~{S},6~{S})-2-[(2~{R},3~{R},4~{R},5~{S})-2-[(1~{R},2~{S},3~{R},4~{R},5~{S},6~{R})-2,4-bis[[amino(azaniumylidene)methyl]amino]-3,5,6-trihydroxy-cyclohexoxy]-4-formyl-4-hydroxy-5-methyl-tetrahydrofuran-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(methylammonio)tetrahydropyran-4-yl] phosphate
SMILES	C(=O)C1(C(C(OC1C)OC2C(C(C(C(C2O)O)NC(=[NH2+])N)O)NC(=[NH2+])N)OC3C(C(C(C(O3)CO)O)OP(=O)([O-])[O-])[NH2+]C)O
Canonical_SMILES	OC[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H]([C@H]([C@@H]3NC(=[NH2])N)O)NC(=[NH2])N)O[C@H]([C@]2(O)C=O)C)[C@H]([C@@H]([C@H]1O)OP(=O)(O)O)[NH2+]C
InChI	1/C21H40N7O15P/c1-5-21(35,4-30)16(42-17-9(26-2)15(43-44(36,37)38)10(31)6(3-29)40-17)18(39-5)41-14-8(28-20(24)25)11(32)7(27-19(22)23)12(33)13(14)34/h4-18,26,29,31-35H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,36,37,38)/p+1/fC21H41N7O15P/h26-28H,22-25H2/q+1
InChI_3D	1S/C21H42N7O15P/c1-5-21(35,4-30)16(42-17-9(26-2)15(43-44(36,37)38)10(31)6(3-29)40-17)18(39-5)41-14-8(28-20(24)25)11(32)7(27-19(22)23)12(33)13(14)34/h4-18,26-29,31-35H,3,22-25H2,1-2H3,(H2,36,37,38)/p+1/t5-,6-,7+,8-,9-,10-,11+,12-,13+,14+,15-,16-,17-,18-,21+/m0/s1
AuxInfo	1/1/N:19,20,21,1,15,14,4,5,6,12,7,8,11,9,10,13,16,17,2,3,18,22,24,23,25,28,26,27,38,29,36,33,34,35,37,30,39,40,32,31,41,42,43,44/E:(22,23)(24,25)(36,37,38)/F:m/E:m/rA:85cCCCCCCCCCCCCCCCCCCCCCN+N+NNNNN+OOOOOOOOOOO-O-OOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s4;s5;s6;s8s9;s10;;s12;;s6;s13;s1s13s15;s15;;s14;d2;d3;s2;s3;s2s4;s3s5;s6s20;d1;;s14s16;s15s17;s7;s8;s11;s12;s18;s21;;;s9s17;s13s16;s10;d30s39s40s43;s1;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s22;s23;s24;s24;s25;s25;s26;s27;s28;s33;s34;s35;s36;s37;s38;s22;s23;s28;/rC:-3.5642,-.9559,0;-6.5253,7.6985,0;-2.7457,4.2865,0;-5.9906,5.3477,0;-4.4606,4.5297,0;-.8675,.4975,0;-4.991,5.3774,0;-6.4645,4.4612,0;-4.9345,3.6432,0;;-5.9389,3.6045,0;.8675,.4975,0;-4.3131,.8882,0;.8675,1.5027,0;-4.8644,-.6372,0;-.8675,1.5027,0;-5.3126,.9193,0;-4.036,-.0742,0;-6.0773,-1.8987,0;-1.5479,-1.3832,0;1.4725,3.1448,0;-7.454,7.3278,0;-1.9584,3.6698,0;-6.382,8.6882,0;-2.6052,5.2765,0;-5.7398,7.0796,0;-3.6733,3.913,0;-1.2077,-.4429,0;-2.5647,-.9881,0;2.4077,-2.875,0;0,2.0104,0;-5.6569,-.0199,0;-4.0634,5.7508,0;-7.839,5.5444,0;-7.5642,2.9557,0;2.5912,.7997,0;-3.1096,.3021,0;1.8182,4.0831,0;.999,-2.7504,0;2.5323,-1.4663,0;-5.1751,1.9098,0;-2.5903,1.1954,0;1.1236,-1.3417,0;1.7656,-2.1083,0;-3.828,-1.3807,0;-6.4657,5.5037,0;-4.0889,4.8641,0;-1.36,.5838,0;-5.0934,5.8668,0;-6.8382,4.1289,0;-4.459,3.4886,0;-.321,-.3833,0;-5.835,3.1154,0;1.0376,.0273,0;-4.3494,1.3868,0;1.3597,1.4149,0;-4.5419,-1.0193,0;-1.0404,1.9719,0;-5.7977,1.0405,0;-6.4377,-1.5521,0;-5.7169,-2.2452,0;-6.4239,-2.2591,0;-1.0777,-1.5533,0;-2.0181,-1.2131,0;-1.718,-1.8534,0;1.0033,3.3177,0;1.9417,2.9719,0;-7.5257,6.833,0;-2.0287,3.1747,0;-6.7747,8.9977,0;-5.9176,8.8736,0;-2.1414,5.4633,0;-2.9988,5.5849,0;-5.2755,7.265,0;-3.7435,3.418,0;-.7375,-.613,0;-3.9932,6.2459,0;-8.3034,5.359,0;-7.6358,2.4609,0;2.9122,.4164,0;-3.0409,.7974,0;1.4983,4.4674,0;-7.8467,7.6373,0;-1.4946,3.8565,0;-1.6779,-.2728,0;
Duplicates	ChEBI15715_s0_p7;ChEBI57482
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15715_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15715_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15715_s0_p7.sdf