CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12543_p7 (10312)

Formula C₂₁H₂₇N₂O₄

MW 371.46

InChIKey RYIDHLJADOKWFM-SMVCWKHLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.19

logP 2.1058

PSA 105.06

MR 104.776

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.42568

PM7_Total_Energy_ev -4491.51433

PM7_Electronic_Energy_ev -40667.6849

PM7_Dipole_Debye 11.70196

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.085

PM7_LUMO_Energy_ev -3.499

PM7_COSMO_Area_square_ang 350.47

PM7_COSMO_Volue_cubic_ang 440.09

PM7_Electron_Affinity_ev 3.499

PM7_Ionization_Energy_ev 12.085

PM7_Energy_Gap_ev 8.586

PM7_Global_Hardness_ev 4.293

PM7_Global_Softness_ev 0.23293733985557885

PM7_Chemical_Potential_ev -7.792

PM7_Electronigativity_ev 7.792

PM7_Back_Donation_Energy_ev -1.07325

PM7_Electrophilicity_ev 7.071426042394596

OPENEYE_Name (1~{R},9~{R},10~{S},17~{R})-17-(cyclopropylmethyl)-3,10-dihydroxy-13-oxo-17-azoniatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-triene-4-carboxamide

SMILES c1cc2c(c(c1C(=O)N)O)C34CC(=O)CCC3(C(C2)[NH+](CC4)CC5CC5)O

Canonical_SMILES O=C1CC[C@@]2([C@@]3(C1)CC[N@@H+]([C@@H]2Cc1c3c(O)c(cc1)C(=O)N)CC1CC1)O

InChI 1/C21H26N2O4/c22-19(26)15-4-3-13-9-16-21(27)6-5-14(24)10-20(21,17(13)18(15)25)7-8-23(16)11-12-1-2-12/h3-4,12,16,25,27H,1-2,5-11H2,(H2,22,26)/p+1/fC21H27N2O4/h23H,22H2/q+1

InChI_3D 1S/C21H26N2O4/c22-19(26)15-4-3-13-9-16-21(27)6-5-14(24)10-20(21,17(13)18(15)25)7-8-23(16)11-12-1-2-12/h3-4,12,16,25,27H,1-2,5-11H2,(H2,22,26)/p+1/t16-,20-,21-/m1/s1

AuxInfo 1/1/N:13,14,2,1,10,12,15,16,9,11,21,17,4,7,3,18,5,6,8,19,20,23,22,24,26,25,27/E:(1,2)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;s3;s4;s7;s7;s10;;s13;;s15;s13s14;s9;s5s11s15;s12s18s19;s17;s16s18s21;s8;d7;d8;s6;s20;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s21;s21;s23;s23;s26;s27;s22;/rC:;.5188,.8993,0;.5222,-.8983,0;1.5521,.9024,0;2.0744,.0043,0;1.5633,-.8971,0;4.5147,-.3846,0;.024,-1.7654,0;2.0743,1.7953,0;5.033,.5095,0;3.4818,-.38,0;4.5186,1.4084,0;4.8199,5.4579,0;4.6666,6.4461,0;2.0743,1.033,0;1.5521,1.931,0;3.8854,5.8189,0;2.9436,2.2895,0;2.9694,.5112,0;3.4878,1.4053,0;2.9798,4.3214,0;2.0743,2.8239,0;.5258,-2.6303,0;5.012,-1.2522,0;-.976,-1.7674,0;2.0672,-1.7609,0;3.9883,.5396,0;-.5,-.0008,0;.2681,1.3319,0;1.5824,1.8851,0;1.9906,2.2882,0;5.417,.8297,0;5.4152,.1872,0;3.5669,-.8727,0;3.0115,-.5497,0;4.4314,1.9007,0;4.9887,1.5787,0;5.3198,5.4478,0;4.7233,4.9673,0;4.4259,6.8843,0;5.14,6.6072,0;1.9866,.5407,0;1.582,.9458,0;1.1691,1.6095,0;1.1699,2.2534,0;3.5092,6.1483,0;3.2971,2.6431,0;3.4077,4.0627,0;2.552,4.5801,0;1.0258,-2.6293,0;.2767,-3.0639,0;2.5672,-1.7586,0;4.4883,.5399,0;1.6446,3.0795,0;

Duplicates DB12543_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12543_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12543_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12543_p7.sdf

Formula	C₂₁H₂₇N₂O₄
MW	371.46
InChIKey	RYIDHLJADOKWFM-SMVCWKHLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.19
logP	2.1058
PSA	105.06
MR	104.776
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.42568
PM7_Total_Energy_ev	-4491.51433
PM7_Electronic_Energy_ev	-40667.6849
PM7_Dipole_Debye	11.70196
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.085
PM7_LUMO_Energy_ev	-3.499
PM7_COSMO_Area_square_ang	350.47
PM7_COSMO_Volue_cubic_ang	440.09
PM7_Electron_Affinity_ev	3.499
PM7_Ionization_Energy_ev	12.085
PM7_Energy_Gap_ev	8.586
PM7_Global_Hardness_ev	4.293
PM7_Global_Softness_ev	0.23293733985557885
PM7_Chemical_Potential_ev	-7.792
PM7_Electronigativity_ev	7.792
PM7_Back_Donation_Energy_ev	-1.07325
PM7_Electrophilicity_ev	7.071426042394596
OPENEYE_Name	(1~{R},9~{R},10~{S},17~{R})-17-(cyclopropylmethyl)-3,10-dihydroxy-13-oxo-17-azoniatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-triene-4-carboxamide
SMILES	c1cc2c(c(c1C(=O)N)O)C34CC(=O)CCC3(C(C2)[NH+](CC4)CC5CC5)O
Canonical_SMILES	O=C1CC[C@@]2([C@@]3(C1)CC[N@@H+]([C@@H]2Cc1c3c(O)c(cc1)C(=O)N)CC1CC1)O
InChI	1/C21H26N2O4/c22-19(26)15-4-3-13-9-16-21(27)6-5-14(24)10-20(21,17(13)18(15)25)7-8-23(16)11-12-1-2-12/h3-4,12,16,25,27H,1-2,5-11H2,(H2,22,26)/p+1/fC21H27N2O4/h23H,22H2/q+1
InChI_3D	1S/C21H26N2O4/c22-19(26)15-4-3-13-9-16-21(27)6-5-14(24)10-20(21,17(13)18(15)25)7-8-23(16)11-12-1-2-12/h3-4,12,16,25,27H,1-2,5-11H2,(H2,22,26)/p+1/t16-,20-,21-/m1/s1
AuxInfo	1/1/N:13,14,2,1,10,12,15,16,9,11,21,17,4,7,3,18,5,6,8,19,20,23,22,24,26,25,27/E:(1,2)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;s3;s4;s7;s7;s10;;s13;;s15;s13s14;s9;s5s11s15;s12s18s19;s17;s16s18s21;s8;d7;d8;s6;s20;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s21;s21;s23;s23;s26;s27;s22;/rC:;.5188,.8993,0;.5222,-.8983,0;1.5521,.9024,0;2.0744,.0043,0;1.5633,-.8971,0;4.5147,-.3846,0;.024,-1.7654,0;2.0743,1.7953,0;5.033,.5095,0;3.4818,-.38,0;4.5186,1.4084,0;4.8199,5.4579,0;4.6666,6.4461,0;2.0743,1.033,0;1.5521,1.931,0;3.8854,5.8189,0;2.9436,2.2895,0;2.9694,.5112,0;3.4878,1.4053,0;2.9798,4.3214,0;2.0743,2.8239,0;.5258,-2.6303,0;5.012,-1.2522,0;-.976,-1.7674,0;2.0672,-1.7609,0;3.9883,.5396,0;-.5,-.0008,0;.2681,1.3319,0;1.5824,1.8851,0;1.9906,2.2882,0;5.417,.8297,0;5.4152,.1872,0;3.5669,-.8727,0;3.0115,-.5497,0;4.4314,1.9007,0;4.9887,1.5787,0;5.3198,5.4478,0;4.7233,4.9673,0;4.4259,6.8843,0;5.14,6.6072,0;1.9866,.5407,0;1.582,.9458,0;1.1691,1.6095,0;1.1699,2.2534,0;3.5092,6.1483,0;3.2971,2.6431,0;3.4077,4.0627,0;2.552,4.5801,0;1.0258,-2.6293,0;.2767,-3.0639,0;2.5672,-1.7586,0;4.4883,.5399,0;1.6446,3.0795,0;
Duplicates	DB12543_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12543_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12543_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12543_p7.sdf