CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00284_p7 (246)

Formula C₂₅H₄₄NO₁₈

MW 646.62

InChIKey CEMXHAPUFJOOSV-GIHZICPUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 88

Number_Heavy_Atoms 44

Number_Rings 3

Number_Bonds 90

Rotat_Bonds 26

Unbranched_Chain 2

Chiral_Centers 18

ONatoms 19

HB_Donor 14

HB_Acceptor 14

OpenEye_HB_Donors 15

OpenEye_HB_Acceptors 18

Lipinski_HB_Donors 14

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP -7.64

logP -9.7481

PSA 333.59

MR 139.176

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -607.89783

PM7_Total_Energy_ev -9158.78775

PM7_Electronic_Energy_ev -95070.21815

PM7_Dipole_Debye 28.37902

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.286

PM7_LUMO_Energy_ev -3.582

PM7_COSMO_Area_square_ang 563.57

PM7_COSMO_Volue_cubic_ang 723.78

PM7_Electron_Affinity_ev 3.582

PM7_Ionization_Energy_ev 11.286

PM7_Energy_Gap_ev 7.704

PM7_Global_Hardness_ev 3.852

PM7_Global_Softness_ev 0.25960539979231567

PM7_Chemical_Potential_ev -7.434

PM7_Electronigativity_ev 7.434

PM7_Back_Donation_Energy_ev -0.963

PM7_Electrophilicity_ev 7.17346261682243

OPENEYE_Name [(2~{R},3~{S},4~{S},5~{R},6~{R})-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-6-[(1~{R},2~{R},3~{R})-1-[(1~{R})-1,2-dihydroxyethyl]-2,3-dihydroxy-4-oxo-butoxy]-4,5-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-4,5-dihydroxy-2-methyl-tetrahydropyran-3-yl]-[(1~{S},4~{R},5~{S},6~{S})-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]ammonium

SMILES C1=C(C(C(C(C1[NH2+]C2C(C(C(OC2C)OC3C(C(C(OC3CO)OC(C(CO)O)C(C(C=O)O)O)O)O)O)O)O)O)O)CO

Canonical_SMILES OC[C@H]([C@H]([C@@H]([C@H](C=O)O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)[NH2+][C@H]1C=C(CO)[C@H]([C@@H]([C@H]1O)O)O)O

InChI 1/C25H43NO18/c1-7-13(26-9-2-8(3-27)14(33)18(37)15(9)34)17(36)20(39)24(41-7)44-23-12(6-30)42-25(21(40)19(23)38)43-22(11(32)5-29)16(35)10(31)4-28/h2,4,7,9-27,29-40H,3,5-6H2,1H3/p+1/fC25H44NO18/h26H/q+1

InChI_3D 1S/C25H43NO18/c1-7-13(26-9-2-8(3-27)14(33)18(37)15(9)34)17(36)20(39)24(41-7)44-23-12(6-30)42-25(21(40)19(23)38)43-22(11(32)5-29)16(35)10(31)4-28/h2,4,7,9-27,29-40H,3,5-6H2,1H3/p+1/t7-,9+,10+,11-,12-,13-,14-,15+,16-,17+,18+,19-,20-,21-,22-,23-,24-,25-/m1/s1

AuxInfo 1/1/N:18,1,19,3,21,20,14,2,4,22,23,15,6,5,7,24,9,8,10,12,13,25,11,16,17,26,37,27,39,38,40,41,30,31,42,33,32,34,35,36,28,29,44,43/F:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;s4;s5s7;s6;;s10;s9;s10;s6;s11;s12;s13;s14;s2;s15;;s3;s21;s22;s23s24;s4s6;d3;s14s16;s15s17;s5;s7;s8;s9;s10;s12;s13;s19;s20;s21;s22;s23;s24;s11s16;s17s25;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s26;/rC:-2.9257,-2.2962,0;-3.7932,-2.7937,0;1.4526,8.0044,0;-2.0582,-2.7937,0;-3.7932,-3.7989,0;-.8675,.4975,0;-2.0582,-3.7989,0;-2.9257,-4.3066,0;;2.6828,3.5806,0;1.8182,4.0831,0;.8675,.4975,0;3.5532,4.073,0;-.8675,1.5027,0;1.8241,5.0883,0;.8675,1.5027,0;3.5591,5.0781,0;-2.5903,1.1954,0;-5.3075,-1.9165,0;.0995,4.7912,0;6.1341,6.2483,0;2.3889,7.6532,0;5.1978,6.5995,0;3.3252,7.3019,0;4.2615,6.9507,0;-1.4629,-1.1481,0;.6803,7.3691,0;0,2.0104,0;2.6946,5.5909,0;-4.7777,-3.6233,0;-1.4532,-5.441,0;-4.0532,-5.645,0;1.1236,-1.3417,0;3.7985,2.2323,0;2.5912,.7997,0;4.5392,4.2399,0;-6.1728,-1.4153,0;-.886,4.6214,0;7.0704,5.8971,0;2.0377,6.7169,0;4.8466,5.6632,0;3.6764,8.2382,0;1.2132,2.441,0;3.9103,6.0144,0;-2.9257,-1.7962,0;1.3706,8.4976,0;-1.5657,-2.8801,0;-3.9661,-4.2681,0;-1.36,.5838,0;-1.566,-3.7111,0;-2.6036,-4.689,0;-.321,-.3833,0;2.3595,3.1991,0;1.3262,4.1724,0;1.0376,.0273,0;3.7205,3.6018,0;-1.0404,1.9719,0;1.654,5.5585,0;1.3597,1.4149,0;4.0508,4.9875,0;-2.6781,1.6877,0;-2.5025,.7032,0;-3.0825,1.1076,0;-5.0568,-1.4839,0;-5.5581,-2.3492,0;.1844,4.2984,0;.0146,5.2839,0;6.3097,6.7164,0;5.9585,5.7801,0;2.5645,8.1213,0;5.3734,7.0677,0;3.1496,6.8338,0;4.4371,7.4189,0;-1.933,-.978,0;-5.0998,-4.0057,0;-.9605,-5.5259,0;-3.8831,-6.1152,0;.9521,-1.8113,0;3.6242,1.7637,0;2.9122,.4164,0;4.8579,3.8547,0;-6.1721,-.9153,0;-1.0588,4.1522,0;7.4566,6.2147,0;1.5445,6.6349,0;5.1642,5.2771,0;3.3588,8.6244,0;-.9927,-1.3182,0;

Duplicates DB00284_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00284_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00284_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00284_p7.sdf

Formula	C₂₅H₄₄NO₁₈
MW	646.62
InChIKey	CEMXHAPUFJOOSV-GIHZICPUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	88
Number_Heavy_Atoms	44
Number_Rings	3
Number_Bonds	90
Rotat_Bonds	26
Unbranched_Chain	2
Chiral_Centers	18
ONatoms	19
HB_Donor	14
HB_Acceptor	14
OpenEye_HB_Donors	15
OpenEye_HB_Acceptors	18
Lipinski_HB_Donors	14
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	-7.64
logP	-9.7481
PSA	333.59
MR	139.176
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-607.89783
PM7_Total_Energy_ev	-9158.78775
PM7_Electronic_Energy_ev	-95070.21815
PM7_Dipole_Debye	28.37902
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.286
PM7_LUMO_Energy_ev	-3.582
PM7_COSMO_Area_square_ang	563.57
PM7_COSMO_Volue_cubic_ang	723.78
PM7_Electron_Affinity_ev	3.582
PM7_Ionization_Energy_ev	11.286
PM7_Energy_Gap_ev	7.704
PM7_Global_Hardness_ev	3.852
PM7_Global_Softness_ev	0.25960539979231567
PM7_Chemical_Potential_ev	-7.434
PM7_Electronigativity_ev	7.434
PM7_Back_Donation_Energy_ev	-0.963
PM7_Electrophilicity_ev	7.17346261682243
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{R},6~{R})-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-6-[(1~{R},2~{R},3~{R})-1-[(1~{R})-1,2-dihydroxyethyl]-2,3-dihydroxy-4-oxo-butoxy]-4,5-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-4,5-dihydroxy-2-methyl-tetrahydropyran-3-yl]-[(1~{S},4~{R},5~{S},6~{S})-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]ammonium
SMILES	C1=C(C(C(C(C1[NH2+]C2C(C(C(OC2C)OC3C(C(C(OC3CO)OC(C(CO)O)C(C(C=O)O)O)O)O)O)O)O)O)O)CO
Canonical_SMILES	OC[C@H]([C@H]([C@@H]([C@H](C=O)O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)[NH2+][C@H]1C=C(CO)[C@H]([C@@H]([C@H]1O)O)O)O
InChI	1/C25H43NO18/c1-7-13(26-9-2-8(3-27)14(33)18(37)15(9)34)17(36)20(39)24(41-7)44-23-12(6-30)42-25(21(40)19(23)38)43-22(11(32)5-29)16(35)10(31)4-28/h2,4,7,9-27,29-40H,3,5-6H2,1H3/p+1/fC25H44NO18/h26H/q+1
InChI_3D	1S/C25H43NO18/c1-7-13(26-9-2-8(3-27)14(33)18(37)15(9)34)17(36)20(39)24(41-7)44-23-12(6-30)42-25(21(40)19(23)38)43-22(11(32)5-29)16(35)10(31)4-28/h2,4,7,9-27,29-40H,3,5-6H2,1H3/p+1/t7-,9+,10+,11-,12-,13-,14-,15+,16-,17+,18+,19-,20-,21-,22-,23-,24-,25-/m1/s1
AuxInfo	1/1/N:18,1,19,3,21,20,14,2,4,22,23,15,6,5,7,24,9,8,10,12,13,25,11,16,17,26,37,27,39,38,40,41,30,31,42,33,32,34,35,36,28,29,44,43/F:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;s4;s5s7;s6;;s10;s9;s10;s6;s11;s12;s13;s14;s2;s15;;s3;s21;s22;s23s24;s4s6;d3;s14s16;s15s17;s5;s7;s8;s9;s10;s12;s13;s19;s20;s21;s22;s23;s24;s11s16;s17s25;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s26;/rC:-2.9257,-2.2962,0;-3.7932,-2.7937,0;1.4526,8.0044,0;-2.0582,-2.7937,0;-3.7932,-3.7989,0;-.8675,.4975,0;-2.0582,-3.7989,0;-2.9257,-4.3066,0;;2.6828,3.5806,0;1.8182,4.0831,0;.8675,.4975,0;3.5532,4.073,0;-.8675,1.5027,0;1.8241,5.0883,0;.8675,1.5027,0;3.5591,5.0781,0;-2.5903,1.1954,0;-5.3075,-1.9165,0;.0995,4.7912,0;6.1341,6.2483,0;2.3889,7.6532,0;5.1978,6.5995,0;3.3252,7.3019,0;4.2615,6.9507,0;-1.4629,-1.1481,0;.6803,7.3691,0;0,2.0104,0;2.6946,5.5909,0;-4.7777,-3.6233,0;-1.4532,-5.441,0;-4.0532,-5.645,0;1.1236,-1.3417,0;3.7985,2.2323,0;2.5912,.7997,0;4.5392,4.2399,0;-6.1728,-1.4153,0;-.886,4.6214,0;7.0704,5.8971,0;2.0377,6.7169,0;4.8466,5.6632,0;3.6764,8.2382,0;1.2132,2.441,0;3.9103,6.0144,0;-2.9257,-1.7962,0;1.3706,8.4976,0;-1.5657,-2.8801,0;-3.9661,-4.2681,0;-1.36,.5838,0;-1.566,-3.7111,0;-2.6036,-4.689,0;-.321,-.3833,0;2.3595,3.1991,0;1.3262,4.1724,0;1.0376,.0273,0;3.7205,3.6018,0;-1.0404,1.9719,0;1.654,5.5585,0;1.3597,1.4149,0;4.0508,4.9875,0;-2.6781,1.6877,0;-2.5025,.7032,0;-3.0825,1.1076,0;-5.0568,-1.4839,0;-5.5581,-2.3492,0;.1844,4.2984,0;.0146,5.2839,0;6.3097,6.7164,0;5.9585,5.7801,0;2.5645,8.1213,0;5.3734,7.0677,0;3.1496,6.8338,0;4.4371,7.4189,0;-1.933,-.978,0;-5.0998,-4.0057,0;-.9605,-5.5259,0;-3.8831,-6.1152,0;.9521,-1.8113,0;3.6242,1.7637,0;2.9122,.4164,0;4.8579,3.8547,0;-6.1721,-.9153,0;-1.0588,4.1522,0;7.4566,6.2147,0;1.5445,6.6349,0;5.1642,5.2771,0;3.3588,8.6244,0;-.9927,-1.3182,0;
Duplicates	DB00284_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00284_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00284_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00284_p7.sdf