CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02010_p7 (2261)

Formula C₂₈H₂₇N₄O₃

MW 467.55

InChIKey HKSZLNNOFSGOKW-MEPBKWDVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 35

Number_Rings 8

Number_Bonds 69

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 7

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.52

logP 3.6566

PSA 74.03

MR 140.653

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 154.64942

PM7_Total_Energy_ev -5425.77144

PM7_Electronic_Energy_ev -56517.19203

PM7_Dipole_Debye 16.89226

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.52

PM7_LUMO_Energy_ev -3.554

PM7_COSMO_Area_square_ang 415.32

PM7_COSMO_Volue_cubic_ang 535.69

PM7_Electron_Affinity_ev 3.554

PM7_Ionization_Energy_ev 10.52

PM7_Energy_Gap_ev 6.966

PM7_Global_Hardness_ev 3.483

PM7_Global_Softness_ev 0.2871088142405972

PM7_Chemical_Potential_ev -7.037

PM7_Electronigativity_ev 7.037

PM7_Back_Donation_Energy_ev -0.87075

PM7_Electrophilicity_ev 7.108723657766293

OPENEYE_Name [(2~{S},3~{R},4~{R},6~{R})-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)CNC4=O

Canonical_SMILES C[NH2+][C@@H]1C[C@H]2O[C@]([C@@H]1OC)(C)n1c3ccccc3c3c1c1n2c2ccccc2c1c1c3CNC1=O

InChI 1/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/p+1/fC28H27N4O3/h29-30H/q+1

InChI_3D 1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/p+1/t17-,20-,26-,28+/m1/s1

AuxInfo 1/1/N:26,27,28,1,2,3,4,5,6,7,8,21,20,9,10,14,22,15,16,24,12,11,13,17,18,23,19,25,32,31,29,30,33,35,34/F:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;s9;s10;d11;d12s13;d7s9;d8s10;s11;s12d17;s13;s14;;s21;s22;s21;s23;s25;;;s15s17s24;s16s18s25;s19s20;s22s27;d19;s24s25;s23s28;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s23;s24;s26;s26;s26;s27;s27;s27;s28;s28;s28;s31;s32;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;4.8698,-.1497,0;.7709,-4.2059,0;.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;-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;5.2743,.1441,0;5.2044,-.5213,0;.3895,-3.8826,0;1.1524,-4.5292,0;.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;-.8873,-3.4557,0;

Duplicates DB02010_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02010_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02010_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02010_p7.sdf

Formula	C₂₈H₂₇N₄O₃
MW	467.55
InChIKey	HKSZLNNOFSGOKW-MEPBKWDVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	35
Number_Rings	8
Number_Bonds	69
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	7
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.52
logP	3.6566
PSA	74.03
MR	140.653
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	154.64942
PM7_Total_Energy_ev	-5425.77144
PM7_Electronic_Energy_ev	-56517.19203
PM7_Dipole_Debye	16.89226
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.52
PM7_LUMO_Energy_ev	-3.554
PM7_COSMO_Area_square_ang	415.32
PM7_COSMO_Volue_cubic_ang	535.69
PM7_Electron_Affinity_ev	3.554
PM7_Ionization_Energy_ev	10.52
PM7_Energy_Gap_ev	6.966
PM7_Global_Hardness_ev	3.483
PM7_Global_Softness_ev	0.2871088142405972
PM7_Chemical_Potential_ev	-7.037
PM7_Electronigativity_ev	7.037
PM7_Back_Donation_Energy_ev	-0.87075
PM7_Electrophilicity_ev	7.108723657766293
OPENEYE_Name	[(2~{S},3~{R},4~{R},6~{R})-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)CNC4=O
Canonical_SMILES	C[NH2+][C@@H]1C[C@H]2O[C@]([C@@H]1OC)(C)n1c3ccccc3c3c1c1n2c2ccccc2c1c1c3CNC1=O
InChI	1/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/p+1/fC28H27N4O3/h29-30H/q+1
InChI_3D	1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/p+1/t17-,20-,26-,28+/m1/s1
AuxInfo	1/1/N:26,27,28,1,2,3,4,5,6,7,8,21,20,9,10,14,22,15,16,24,12,11,13,17,18,23,19,25,32,31,29,30,33,35,34/F:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;s9;s10;d11;d12s13;d7s9;d8s10;s11;s12d17;s13;s14;;s21;s22;s21;s23;s25;;;s15s17s24;s16s18s25;s19s20;s22s27;d19;s24s25;s23s28;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s23;s24;s26;s26;s26;s27;s27;s27;s28;s28;s28;s31;s32;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;4.8698,-.1497,0;.7709,-4.2059,0;.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;-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;5.2743,.1441,0;5.2044,-.5213,0;.3895,-3.8826,0;1.1524,-4.5292,0;.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;-.8873,-3.4557,0;
Duplicates	DB02010_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02010_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02010_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02010_p7.sdf