CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00798_m1_p0 (899)

Formula C₁₉H₃₉N₅O₇

MW 449.55

InChIKey VEGXETMJINRLTH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 72

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 12

ONatoms 12

HB_Donor 8

HB_Acceptor 3

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -3.95

logP -0.7846

PSA 213.72

MR 108.6

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -306.84407

PM7_Total_Energy_ev -5858.38136

PM7_Electronic_Energy_ev -56601.96922

PM7_Dipole_Debye 5.82091

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.387

PM7_LUMO_Energy_ev 0.748

PM7_COSMO_Area_square_ang 435.21

PM7_COSMO_Volue_cubic_ang 544.01

PM7_Electron_Affinity_ev -0.748

PM7_Ionization_Energy_ev 9.387

PM7_Energy_Gap_ev 10.135

PM7_Global_Hardness_ev 5.0675

PM7_Global_Softness_ev 0.1973359644795264

PM7_Chemical_Potential_ev -4.3195

PM7_Electronigativity_ev 4.3195

PM7_Back_Donation_Energy_ev -1.266875

PM7_Electrophilicity_ev 1.8409551307350764

OPENEYE_Name (2~{R},3~{R},4~{R},5~{R})-2-[(1~{S},2~{S},3~{R},4~{S},6~{R})-4,6-diamino-3-[(2~{R},3~{R},6~{S})-3-amino-6-(aminomethyl)tetrahydropyran-2-yl]oxy-2-hydroxy-cyclohexoxy]-5-methyl-4-(methylamino)tetrahydropyran-3,5-diol

SMILES C1CC(OC(C1N)OC2C(CC(C(C2O)OC3C(C(C(CO3)(C)O)NC)O)N)N)CN

Canonical_SMILES NC[C@@H]1CC[C@H]([C@H](O1)O[C@@H]1[C@@H](N)C[C@H]([C@@H]([C@H]1O)O[C@H]1OC[C@]([C@@H]([C@H]1O)NC)(C)O)N)N

InChI 1/C19H39N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h8-18,24-27H,3-7,20-23H2,1-2H3

InChI_3D 1S/C19H39N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h8-18,24-27H,3-7,20-23H2,1-2H3/t8-,9+,10-,11+,12-,13+,14+,15-,16+,17+,18+,19-/m0/s1

AuxInfo 1/0/N:17,18,2,1,3,19,4,13,5,6,7,12,11,9,10,8,14,15,16,23,20,21,22,24,28,27,29,25,26,30,31/rA:70cCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s3;s3;;s6;s7;s8;s9s10;s2;s5;s11;s4s8;s16;;s13;s5;s6;s7;s19;s8s18;s4s15;s13s14;s11;s12;s16;s9s14;s10s15;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s27;s28;s29;/rC:;-.8675,.4975,0;.2319,4.4973,0;5.4605,6.0384,0;.8675,.4975,0;.5693,3.5559,0;.874,5.2639,0;4.127,7.1485,0;1.5589,3.3794,0;1.8636,5.0874,0;3.485,6.3818,0;2.2111,4.1443,0;-.8675,1.5027,0;.8675,1.5027,0;3.8325,5.4386,0;5.113,6.9816,0;6.8349,7.294,0;3.8179,8.8528,0;-2.5903,1.1954,0;2.5912,.7997,0;-1.1552,3.2587,0;1.2169,6.2033,0;-3.5748,1.0198,0;4.4644,8.0899,0;4.822,5.2621,0;0,2.0104,0;2.3574,7.7201,0;3.3307,2.7993,0;5.1027,8.7316,0;1.2132,2.441,0;2.848,5.263,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;-.0891,4.8806,0;-.2019,4.2485,0;5.7849,5.6579,0;5.892,6.291,0;1.0376,.0273,0;.5679,3.0559,0;.441,5.5139,0;3.6932,7.3973,0;1.9905,3.1268,0;1.8636,5.5874,0;3.0527,6.1305,0;2.6441,4.3943,0;-1.0404,1.9719,0;1.3597,1.4149,0;3.8325,4.9386,0;6.9241,6.802,0;6.7457,7.7859,0;7.3269,7.3832,0;3.4364,8.5295,0;4.1993,9.1761,0;3.4946,9.2342,0;-2.6781,1.6877,0;-2.5025,.7032,0;2.9122,.4164,0;2.7627,1.2694,0;-1.4751,3.643,0;-1.3281,2.7895,0;1.7094,6.2896,0;.8959,6.5866,0;-3.8969,1.4022,0;-3.7449,.5497,0;4.9564,8.1791,0;1.8652,7.6323,0;3.8234,2.8842,0;5.5343,8.9841,0;

Duplicates DB00798_m1_p0;DB04729_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00798_m1_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00798_m1_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00798_m1_p0.sdf

Formula	C₁₉H₃₉N₅O₇
MW	449.55
InChIKey	VEGXETMJINRLTH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	72
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	12
ONatoms	12
HB_Donor	8
HB_Acceptor	3
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-3.95
logP	-0.7846
PSA	213.72
MR	108.6
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-306.84407
PM7_Total_Energy_ev	-5858.38136
PM7_Electronic_Energy_ev	-56601.96922
PM7_Dipole_Debye	5.82091
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.387
PM7_LUMO_Energy_ev	0.748
PM7_COSMO_Area_square_ang	435.21
PM7_COSMO_Volue_cubic_ang	544.01
PM7_Electron_Affinity_ev	-0.748
PM7_Ionization_Energy_ev	9.387
PM7_Energy_Gap_ev	10.135
PM7_Global_Hardness_ev	5.0675
PM7_Global_Softness_ev	0.1973359644795264
PM7_Chemical_Potential_ev	-4.3195
PM7_Electronigativity_ev	4.3195
PM7_Back_Donation_Energy_ev	-1.266875
PM7_Electrophilicity_ev	1.8409551307350764
OPENEYE_Name	(2~{R},3~{R},4~{R},5~{R})-2-[(1~{S},2~{S},3~{R},4~{S},6~{R})-4,6-diamino-3-[(2~{R},3~{R},6~{S})-3-amino-6-(aminomethyl)tetrahydropyran-2-yl]oxy-2-hydroxy-cyclohexoxy]-5-methyl-4-(methylamino)tetrahydropyran-3,5-diol
SMILES	C1CC(OC(C1N)OC2C(CC(C(C2O)OC3C(C(C(CO3)(C)O)NC)O)N)N)CN
Canonical_SMILES	NC[C@@H]1CC[C@H]([C@H](O1)O[C@@H]1[C@@H](N)C[C@H]([C@@H]([C@H]1O)O[C@H]1OC[C@]([C@@H]([C@H]1O)NC)(C)O)N)N
InChI	1/C19H39N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h8-18,24-27H,3-7,20-23H2,1-2H3
InChI_3D	1S/C19H39N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h8-18,24-27H,3-7,20-23H2,1-2H3/t8-,9+,10-,11+,12-,13+,14+,15-,16+,17+,18+,19-/m0/s1
AuxInfo	1/0/N:17,18,2,1,3,19,4,13,5,6,7,12,11,9,10,8,14,15,16,23,20,21,22,24,28,27,29,25,26,30,31/rA:70cCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s3;s3;;s6;s7;s8;s9s10;s2;s5;s11;s4s8;s16;;s13;s5;s6;s7;s19;s8s18;s4s15;s13s14;s11;s12;s16;s9s14;s10s15;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s27;s28;s29;/rC:;-.8675,.4975,0;.2319,4.4973,0;5.4605,6.0384,0;.8675,.4975,0;.5693,3.5559,0;.874,5.2639,0;4.127,7.1485,0;1.5589,3.3794,0;1.8636,5.0874,0;3.485,6.3818,0;2.2111,4.1443,0;-.8675,1.5027,0;.8675,1.5027,0;3.8325,5.4386,0;5.113,6.9816,0;6.8349,7.294,0;3.8179,8.8528,0;-2.5903,1.1954,0;2.5912,.7997,0;-1.1552,3.2587,0;1.2169,6.2033,0;-3.5748,1.0198,0;4.4644,8.0899,0;4.822,5.2621,0;0,2.0104,0;2.3574,7.7201,0;3.3307,2.7993,0;5.1027,8.7316,0;1.2132,2.441,0;2.848,5.263,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;-.0891,4.8806,0;-.2019,4.2485,0;5.7849,5.6579,0;5.892,6.291,0;1.0376,.0273,0;.5679,3.0559,0;.441,5.5139,0;3.6932,7.3973,0;1.9905,3.1268,0;1.8636,5.5874,0;3.0527,6.1305,0;2.6441,4.3943,0;-1.0404,1.9719,0;1.3597,1.4149,0;3.8325,4.9386,0;6.9241,6.802,0;6.7457,7.7859,0;7.3269,7.3832,0;3.4364,8.5295,0;4.1993,9.1761,0;3.4946,9.2342,0;-2.6781,1.6877,0;-2.5025,.7032,0;2.9122,.4164,0;2.7627,1.2694,0;-1.4751,3.643,0;-1.3281,2.7895,0;1.7094,6.2896,0;.8959,6.5866,0;-3.8969,1.4022,0;-3.7449,.5497,0;4.9564,8.1791,0;1.8652,7.6323,0;3.8234,2.8842,0;5.5343,8.9841,0;
Duplicates	DB00798_m1_p0;DB04729_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00798_m1_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00798_m1_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00798_m1_p0.sdf