CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01933_p7 (2169)

Formula C₂₈H₂₇N₄O₄

MW 483.55

InChIKey PBCZSGKMGDDXIJ-MZBIKCSCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 36

Number_Rings 8

Number_Bonds 70

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 8

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.97

logP 3.1475

PSA 94.26

MR 141.814

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 114.62973

PM7_Total_Energy_ev -5720.98788

PM7_Electronic_Energy_ev -59759.60134

PM7_Dipole_Debye 15.8683

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.57

PM7_LUMO_Energy_ev -3.533

PM7_COSMO_Area_square_ang 419.18

PM7_COSMO_Volue_cubic_ang 545.75

PM7_Electron_Affinity_ev 3.533

PM7_Ionization_Energy_ev 10.57

PM7_Energy_Gap_ev 7.037

PM7_Global_Hardness_ev 3.5185

PM7_Global_Softness_ev 0.28421202216853775

PM7_Chemical_Potential_ev -7.0515

PM7_Electronigativity_ev 7.0515

PM7_Back_Donation_Energy_ev -0.879625

PM7_Electrophilicity_ev 7.06602987778883

OPENEYE_Name [(2~{S},3~{R},4~{R},6~{R},18~{R})-18-hydroxy-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1^{2,6}.0^{7,28}.0^{8,13}.0^{15,19}.0^{20,27}.0^{21,26}]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-methyl-ammonium

SMILES c1ccc2c(c1)c3c4c(c5c6ccccc6n7c5c3n2C8CC(C(C7(O8)C)OC)[NH2+]C)C(NC4=O)O

Canonical_SMILES C[NH2+][C@@H]1C[C@H]2O[C@]([C@@H]1OC)(C)n1c3ccccc3c3c1c1n2c2ccccc2c1c1c3[C@H](NC1=O)O

InChI 1/C28H26N4O4/c1-28-25(35-3)15(29-2)12-18(36-28)31-16-10-6-4-8-13(16)19-21-22(27(34)30-26(21)33)20-14-9-5-7-11-17(14)32(28)24(20)23(19)31/h4-11,15,18,25,27,29,34H,12H2,1-3H3,(H,30,33)/p+1/fC28H27N4O4/h29-30H/q+1

InChI_3D 1S/C28H26N4O4/c1-28-25(35-3)15(29-2)12-18(36-28)31-16-10-6-4-8-13(16)19-21-22(27(34)30-26(21)33)20-14-9-5-7-11-17(14)32(28)24(20)23(19)31/h4-11,15,18,25,27,29,34H,12H2,1-3H3,(H,30,33)/p+1/t15-,18-,25-,27-,28+/m1/s1

AuxInfo 1/1/N:26,27,28,1,2,3,4,5,6,7,8,20,9,10,22,15,16,24,11,12,13,14,17,18,23,19,21,25,32,31,29,30,33,35,36,34/F:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;s9;s10;d11;d12s13;d7s9;d8s10;s11;s12d17;s13;;s14;s20;s22;s20;s23;s25;;;s15s17s24;s16s18s25;s19s21;s22s27;d19;s24s25;s21;s23s28;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s22;s23;s24;s26;s26;s26;s27;s27;s27;s28;s28;s28;s31;s32;s35;s32;/rC:;6.7615,-3.0104,0;-.5,-.866,0;6.4525,-3.9615,0;1,0,0;6.0924,-2.2673,0;0,-1.7321,0;5.4744,-4.1694,0;1.5,-.866,0;5.1143,-2.4752,0;2.4781,-1.0739,0;4.3052,-1.8874,0;3.2872,-.4862,0;4.2007,-.8929,0;1,-1.7321,0;4.8052,-3.4263,0;2.5827,-2.0685,0;3.4962,-2.4752,0;3.3917,.5084,0;.7709,-4.2059,0;4.8698,-.1497,0;.1243,-4.9687,0;-.5223,-5.7315,0;1.4175,-3.443,0;-1.2851,-5.0849,0;-1.7457,-5.9725,0;-1.9734,-3.1905,0;-2.3004,-7.8293,0;1.6691,-2.4752,0;3.8052,-3.4263,0;4.3698,.7163,0;-1.2106,-3.8371,0;2.6485,1.1775,0;-2.2529,-4.8333,0;5.6789,.438,0;-1.6538,-7.0665,0;-.25,.433,0;7.2506,-2.9065,0;-1,-.866,0;6.7871,-4.3331,0;1.25,.433,0;6.2469,-1.7918,0;-.25,-2.1651,0;5.3199,-4.6449,0;.3895,-3.8826,0;1.1524,-4.5292,0;5.2044,-.5213,0;.5058,-5.292,0;-.1408,-6.0548,0;.9737,-3.2127,0;-1.3019,-6.2028,0;-2.1895,-5.7422,0;-1.9761,-6.4163,0;-2.2967,-3.5719,0;-1.6501,-2.8091,0;-2.3549,-2.8672,0;-1.919,-8.1526,0;-2.6818,-7.506,0;-2.6237,-8.2107,0;4.5732,1.1731,0;-1.5339,-4.2185,0;5.6266,.9353,0;-.8873,-3.4557,0;

Duplicates DB01933_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01933_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01933_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01933_p7.sdf

Formula	C₂₈H₂₇N₄O₄
MW	483.55
InChIKey	PBCZSGKMGDDXIJ-MZBIKCSCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	36
Number_Rings	8
Number_Bonds	70
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	8
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.97
logP	3.1475
PSA	94.26
MR	141.814
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	114.62973
PM7_Total_Energy_ev	-5720.98788
PM7_Electronic_Energy_ev	-59759.60134
PM7_Dipole_Debye	15.8683
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.57
PM7_LUMO_Energy_ev	-3.533
PM7_COSMO_Area_square_ang	419.18
PM7_COSMO_Volue_cubic_ang	545.75
PM7_Electron_Affinity_ev	3.533
PM7_Ionization_Energy_ev	10.57
PM7_Energy_Gap_ev	7.037
PM7_Global_Hardness_ev	3.5185
PM7_Global_Softness_ev	0.28421202216853775
PM7_Chemical_Potential_ev	-7.0515
PM7_Electronigativity_ev	7.0515
PM7_Back_Donation_Energy_ev	-0.879625
PM7_Electrophilicity_ev	7.06602987778883
OPENEYE_Name	[(2~{S},3~{R},4~{R},6~{R},18~{R})-18-hydroxy-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1^{2,6}.0^{7,28}.0^{8,13}.0^{15,19}.0^{20,27}.0^{21,26}]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-methyl-ammonium
SMILES	c1ccc2c(c1)c3c4c(c5c6ccccc6n7c5c3n2C8CC(C(C7(O8)C)OC)[NH2+]C)C(NC4=O)O
Canonical_SMILES	C[NH2+][C@@H]1C[C@H]2O[C@]([C@@H]1OC)(C)n1c3ccccc3c3c1c1n2c2ccccc2c1c1c3[C@H](NC1=O)O
InChI	1/C28H26N4O4/c1-28-25(35-3)15(29-2)12-18(36-28)31-16-10-6-4-8-13(16)19-21-22(27(34)30-26(21)33)20-14-9-5-7-11-17(14)32(28)24(20)23(19)31/h4-11,15,18,25,27,29,34H,12H2,1-3H3,(H,30,33)/p+1/fC28H27N4O4/h29-30H/q+1
InChI_3D	1S/C28H26N4O4/c1-28-25(35-3)15(29-2)12-18(36-28)31-16-10-6-4-8-13(16)19-21-22(27(34)30-26(21)33)20-14-9-5-7-11-17(14)32(28)24(20)23(19)31/h4-11,15,18,25,27,29,34H,12H2,1-3H3,(H,30,33)/p+1/t15-,18-,25-,27-,28+/m1/s1
AuxInfo	1/1/N:26,27,28,1,2,3,4,5,6,7,8,20,9,10,22,15,16,24,11,12,13,14,17,18,23,19,21,25,32,31,29,30,33,35,36,34/F:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;s9;s10;d11;d12s13;d7s9;d8s10;s11;s12d17;s13;;s14;s20;s22;s20;s23;s25;;;s15s17s24;s16s18s25;s19s21;s22s27;d19;s24s25;s21;s23s28;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s22;s23;s24;s26;s26;s26;s27;s27;s27;s28;s28;s28;s31;s32;s35;s32;/rC:;6.7615,-3.0104,0;-.5,-.866,0;6.4525,-3.9615,0;1,0,0;6.0924,-2.2673,0;0,-1.7321,0;5.4744,-4.1694,0;1.5,-.866,0;5.1143,-2.4752,0;2.4781,-1.0739,0;4.3052,-1.8874,0;3.2872,-.4862,0;4.2007,-.8929,0;1,-1.7321,0;4.8052,-3.4263,0;2.5827,-2.0685,0;3.4962,-2.4752,0;3.3917,.5084,0;.7709,-4.2059,0;4.8698,-.1497,0;.1243,-4.9687,0;-.5223,-5.7315,0;1.4175,-3.443,0;-1.2851,-5.0849,0;-1.7457,-5.9725,0;-1.9734,-3.1905,0;-2.3004,-7.8293,0;1.6691,-2.4752,0;3.8052,-3.4263,0;4.3698,.7163,0;-1.2106,-3.8371,0;2.6485,1.1775,0;-2.2529,-4.8333,0;5.6789,.438,0;-1.6538,-7.0665,0;-.25,.433,0;7.2506,-2.9065,0;-1,-.866,0;6.7871,-4.3331,0;1.25,.433,0;6.2469,-1.7918,0;-.25,-2.1651,0;5.3199,-4.6449,0;.3895,-3.8826,0;1.1524,-4.5292,0;5.2044,-.5213,0;.5058,-5.292,0;-.1408,-6.0548,0;.9737,-3.2127,0;-1.3019,-6.2028,0;-2.1895,-5.7422,0;-1.9761,-6.4163,0;-2.2967,-3.5719,0;-1.6501,-2.8091,0;-2.3549,-2.8672,0;-1.919,-8.1526,0;-2.6818,-7.506,0;-2.6237,-8.2107,0;4.5732,1.1731,0;-1.5339,-4.2185,0;5.6266,.9353,0;-.8873,-3.4557,0;
Duplicates	DB01933_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01933_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01933_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01933_p7.sdf