CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07241 (6643)

Formula C₂₁H₁₃N₃O₃

MW 355.35

InChIKey LTOZELYBRTWMHC-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 27

Number_Rings 6

Number_Bonds 45

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.29

logP 4.8407

PSA 104.9

MR 106.006

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.70694

PM7_Total_Energy_ev -4197.26295

PM7_Electronic_Energy_ev -33045.3639

PM7_Dipole_Debye 2.52063

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.837

PM7_LUMO_Energy_ev -0.911

PM7_COSMO_Area_square_ang 331.81

PM7_COSMO_Volue_cubic_ang 378.65

PM7_Electron_Affinity_ev 0.911

PM7_Ionization_Energy_ev 7.837

PM7_Energy_Gap_ev 6.926

PM7_Global_Hardness_ev 3.463

PM7_Global_Softness_ev 0.28876696505919724

PM7_Chemical_Potential_ev -4.374

PM7_Electronigativity_ev 4.374

PM7_Back_Donation_Energy_ev -0.86575

PM7_Electrophilicity_ev 2.762326884204447

OPENEYE_Name 14-hydroxy-3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1(16),2(10),4,6,8,11,14,17,19,21-decaene-12-carboxylic acid

SMILES c1ccc2c(c1)c3c4c(c5c6ccccc6[nH]c5c3[nH]2)c([nH]c4C(=O)O)O

Canonical_SMILES OC(=O)c1[nH]c(c2c1c1c3ccccc3[nH]c1c1c2c2ccccc2[nH]1)O

InChI 1/C21H13N3O3/c25-20-16-14-10-6-2-4-8-12(10)23-18(14)17-13(15(16)19(24-20)21(26)27)9-5-1-3-7-11(9)22-17/h1-8,22-25H,(H,26,27)/f/h26H

InChI_3D 1S/C21H13N3O3/c25-20-16-14-10-6-2-4-8-12(10)23-18(14)17-13(15(16)19(24-20)21(26)27)9-5-1-3-7-11(9)22-17/h1-8,22-25H,(H,26,27)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,15,16,11,12,13,14,17,18,19,20,21,22,23,24,26,25,27/E:(26,27)/F:1,2,3,4,5,6,7,8,9,10,15,16,11,12,13,14,17,18,19,20,21,22,23,24,26,27,25/rA:40nCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;s9;s10;s11;s12s13;d7s9;d8s10;d11;d12s17;d13;d14;s19;s15s17;s16s18;s19s20;d21;s20;s21;s1;s2;s3;s4;s5;s6;s7;s8;s22;s23;s24;s26;s27;/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;2.0912,1.6793,0;1.6691,-2.4752,0;3.8052,-3.4263,0;4.3698,.7163,0;1.1401,1.3703,0;5.8644,-.2543,0;2.2991,2.6575,0;-.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;1.5652,-2.9643,0;3.5113,-3.8308,0;4.5732,1.1731,0;6.1583,.1502,0;1.9275,2.9921,0;

Duplicates DB07241

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07241.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07241.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07241.sdf

Formula	C₂₁H₁₃N₃O₃
MW	355.35
InChIKey	LTOZELYBRTWMHC-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	27
Number_Rings	6
Number_Bonds	45
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.29
logP	4.8407
PSA	104.9
MR	106.006
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.70694
PM7_Total_Energy_ev	-4197.26295
PM7_Electronic_Energy_ev	-33045.3639
PM7_Dipole_Debye	2.52063
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.837
PM7_LUMO_Energy_ev	-0.911
PM7_COSMO_Area_square_ang	331.81
PM7_COSMO_Volue_cubic_ang	378.65
PM7_Electron_Affinity_ev	0.911
PM7_Ionization_Energy_ev	7.837
PM7_Energy_Gap_ev	6.926
PM7_Global_Hardness_ev	3.463
PM7_Global_Softness_ev	0.28876696505919724
PM7_Chemical_Potential_ev	-4.374
PM7_Electronigativity_ev	4.374
PM7_Back_Donation_Energy_ev	-0.86575
PM7_Electrophilicity_ev	2.762326884204447
OPENEYE_Name	14-hydroxy-3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1(16),2(10),4,6,8,11,14,17,19,21-decaene-12-carboxylic acid
SMILES	c1ccc2c(c1)c3c4c(c5c6ccccc6[nH]c5c3[nH]2)c([nH]c4C(=O)O)O
Canonical_SMILES	OC(=O)c1[nH]c(c2c1c1c3ccccc3[nH]c1c1c2c2ccccc2[nH]1)O
InChI	1/C21H13N3O3/c25-20-16-14-10-6-2-4-8-12(10)23-18(14)17-13(15(16)19(24-20)21(26)27)9-5-1-3-7-11(9)22-17/h1-8,22-25H,(H,26,27)/f/h26H
InChI_3D	1S/C21H13N3O3/c25-20-16-14-10-6-2-4-8-12(10)23-18(14)17-13(15(16)19(24-20)21(26)27)9-5-1-3-7-11(9)22-17/h1-8,22-25H,(H,26,27)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,15,16,11,12,13,14,17,18,19,20,21,22,23,24,26,25,27/E:(26,27)/F:1,2,3,4,5,6,7,8,9,10,15,16,11,12,13,14,17,18,19,20,21,22,23,24,26,27,25/rA:40nCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;s9;s10;s11;s12s13;d7s9;d8s10;d11;d12s17;d13;d14;s19;s15s17;s16s18;s19s20;d21;s20;s21;s1;s2;s3;s4;s5;s6;s7;s8;s22;s23;s24;s26;s27;/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;2.0912,1.6793,0;1.6691,-2.4752,0;3.8052,-3.4263,0;4.3698,.7163,0;1.1401,1.3703,0;5.8644,-.2543,0;2.2991,2.6575,0;-.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;1.5652,-2.9643,0;3.5113,-3.8308,0;4.5732,1.1731,0;6.1583,.1502,0;1.9275,2.9921,0;
Duplicates	DB07241
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07241.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07241.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07241.sdf