CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12195 (9938)

Formula C₂₅H₂₂N₁₀O₃

MW 510.51

InChIKey BLUJRJMLDHEMRX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 13

HB_Donor 3

HB_Acceptor 9

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 5.42

logP 2.3378

PSA 172.61

MR 138.001

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 159.86018

PM7_Total_Energy_ev -6109.31041

PM7_Electronic_Energy_ev -57638.89101

PM7_Dipole_Debye 11.62681

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.356

PM7_LUMO_Energy_ev -1.551

PM7_COSMO_Area_square_ang 488.13

PM7_COSMO_Volue_cubic_ang 603.52

PM7_Electron_Affinity_ev 1.551

PM7_Ionization_Energy_ev 9.356

PM7_Energy_Gap_ev 7.805

PM7_Global_Hardness_ev 3.9025

PM7_Global_Softness_ev 0.25624599615631005

PM7_Chemical_Potential_ev -5.4535

PM7_Electronigativity_ev 5.4535

PM7_Back_Donation_Energy_ev -0.975625

PM7_Electrophilicity_ev 3.8104628122998077

OPENEYE_Name 2-[[2-hydroxy-5-[(~{E})-(5-methyltetrazol-1-yl)iminomethyl]phenyl]-(4-hydroxyphenyl)methyl]-4-[(~{E})-(5-methyltetrazol-1-yl)iminomethyl]phenol

SMILES c1cc(c(cc1C=Nn2c(nnn2)C)C(c3ccc(cc3)O)c4cc(ccc4O)C=Nn5c(nnn5)C)O

Canonical_SMILES Oc1ccc(cc1)[C@H](c1cc(ccc1O)/C=N/n1nnnc1C)c1cc(ccc1O)/C=N/n1nnnc1C

InChI 1/C25H22N10O3/c1-15-28-30-32-34(15)26-13-17-3-9-23(37)21(11-17)25(19-5-7-20(36)8-6-19)22-12-18(4-10-24(22)38)14-27-35-16(2)29-31-33-35/h3-14,25,36-38H,1-2H3

InChI_3D 1S/C25H22N10O3/c1-15-28-30-32-34(15)26-13-17-3-9-23(37)21(11-17)25(19-5-7-20(36)8-6-19)22-12-18(4-10-24(22)38)14-27-35-16(2)29-31-33-35/h3-14,25,36-38H,1-2H3/b26-13+,27-14+

AuxInfo 1/0/N:23,24,1,2,3,4,7,8,5,6,9,10,21,22,19,20,11,12,13,16,14,15,17,18,25,32,33,26,27,28,29,30,31,34,35,36,37,38/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(21,22)(23,24)(26,27)(28,29)(30,31)(32,33)(34,35)(37,38)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;d3;s4;;;s1d9;s2d10;s3d4;s9;s10;s7d8;s5d14;s6d15;;;s11;s12;s19;s20;s13s14s15;d19;d20;s26;s27;d28;d29;w21;w22;s19s30s32;s20s31s33;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s22;s23;s23;s23;s24;s24;s24;s25;s36;s37;s38;/rC:.8042,3.5884,0;-5.7166,7.3144,0;-4.32,3.9381,0;-2.8136,3.0774,0;.8027,4.5936,0;-4.8499,7.8234,0;-4.8187,3.0654,0;-3.3123,2.2046,0;-.9308,3.5857,0;-4.838,5.8183,0;-.0625,3.0896,0;-5.7063,6.3144,0;-3.32,3.9397,0;-.9323,4.5909,0;-3.9712,6.3274,0;-4.3174,2.1942,0;-.0656,5.1,0;-3.9728,7.3325,0;;-8.3412,4.6999,0;-.061,2.0896,0;-6.5686,5.808,0;-.9512,.3086,0;-8.5553,5.6767,0;-2.4518,5.4591,0;.3065,-.9519,0;-9.0079,3.9545,0;1.308,-.9519,0;-8.5021,3.0902,0;1.6198,0,0;-7.523,3.3019,0;.8058,1.5909,0;-6.5612,4.808,0;.8073,.5909,0;-7.4235,4.3016,0;-4.8135,1.3259,0;-.0671,6.1,0;-3.1105,7.8389,0;1.2372,3.3384,0;-6.1519,7.5605,0;-4.5713,4.3704,0;-2.3136,3.0803,0;1.236,4.843,0;-4.8551,8.3234,0;-5.3187,3.0646,0;-3.0591,1.7734,0;-1.3631,3.3345,0;-4.835,5.3183,0;-.4936,1.8389,0;-7.0035,6.0547,0;-1.1055,-.167,0;-.7969,.7842,0;-1.4268,.4629,0;-9.0437,5.5696,0;-8.0669,5.7837,0;-8.6624,6.1651,0;-2.2037,5.8933,0;-5.3135,1.3237,0;.3655,6.3506,0;-3.1142,8.3389,0;

Duplicates DB12195

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12195.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12195.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12195.sdf

Formula	C₂₅H₂₂N₁₀O₃
MW	510.51
InChIKey	BLUJRJMLDHEMRX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	13
HB_Donor	3
HB_Acceptor	9
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	5.42
logP	2.3378
PSA	172.61
MR	138.001
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	159.86018
PM7_Total_Energy_ev	-6109.31041
PM7_Electronic_Energy_ev	-57638.89101
PM7_Dipole_Debye	11.62681
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.356
PM7_LUMO_Energy_ev	-1.551
PM7_COSMO_Area_square_ang	488.13
PM7_COSMO_Volue_cubic_ang	603.52
PM7_Electron_Affinity_ev	1.551
PM7_Ionization_Energy_ev	9.356
PM7_Energy_Gap_ev	7.805
PM7_Global_Hardness_ev	3.9025
PM7_Global_Softness_ev	0.25624599615631005
PM7_Chemical_Potential_ev	-5.4535
PM7_Electronigativity_ev	5.4535
PM7_Back_Donation_Energy_ev	-0.975625
PM7_Electrophilicity_ev	3.8104628122998077
OPENEYE_Name	2-[[2-hydroxy-5-[(~{E})-(5-methyltetrazol-1-yl)iminomethyl]phenyl]-(4-hydroxyphenyl)methyl]-4-[(~{E})-(5-methyltetrazol-1-yl)iminomethyl]phenol
SMILES	c1cc(c(cc1C=Nn2c(nnn2)C)C(c3ccc(cc3)O)c4cc(ccc4O)C=Nn5c(nnn5)C)O
Canonical_SMILES	Oc1ccc(cc1)[C@H](c1cc(ccc1O)/C=N/n1nnnc1C)c1cc(ccc1O)/C=N/n1nnnc1C
InChI	1/C25H22N10O3/c1-15-28-30-32-34(15)26-13-17-3-9-23(37)21(11-17)25(19-5-7-20(36)8-6-19)22-12-18(4-10-24(22)38)14-27-35-16(2)29-31-33-35/h3-14,25,36-38H,1-2H3
InChI_3D	1S/C25H22N10O3/c1-15-28-30-32-34(15)26-13-17-3-9-23(37)21(11-17)25(19-5-7-20(36)8-6-19)22-12-18(4-10-24(22)38)14-27-35-16(2)29-31-33-35/h3-14,25,36-38H,1-2H3/b26-13+,27-14+
AuxInfo	1/0/N:23,24,1,2,3,4,7,8,5,6,9,10,21,22,19,20,11,12,13,16,14,15,17,18,25,32,33,26,27,28,29,30,31,34,35,36,37,38/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(21,22)(23,24)(26,27)(28,29)(30,31)(32,33)(34,35)(37,38)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;d3;s4;;;s1d9;s2d10;s3d4;s9;s10;s7d8;s5d14;s6d15;;;s11;s12;s19;s20;s13s14s15;d19;d20;s26;s27;d28;d29;w21;w22;s19s30s32;s20s31s33;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s22;s23;s23;s23;s24;s24;s24;s25;s36;s37;s38;/rC:.8042,3.5884,0;-5.7166,7.3144,0;-4.32,3.9381,0;-2.8136,3.0774,0;.8027,4.5936,0;-4.8499,7.8234,0;-4.8187,3.0654,0;-3.3123,2.2046,0;-.9308,3.5857,0;-4.838,5.8183,0;-.0625,3.0896,0;-5.7063,6.3144,0;-3.32,3.9397,0;-.9323,4.5909,0;-3.9712,6.3274,0;-4.3174,2.1942,0;-.0656,5.1,0;-3.9728,7.3325,0;;-8.3412,4.6999,0;-.061,2.0896,0;-6.5686,5.808,0;-.9512,.3086,0;-8.5553,5.6767,0;-2.4518,5.4591,0;.3065,-.9519,0;-9.0079,3.9545,0;1.308,-.9519,0;-8.5021,3.0902,0;1.6198,0,0;-7.523,3.3019,0;.8058,1.5909,0;-6.5612,4.808,0;.8073,.5909,0;-7.4235,4.3016,0;-4.8135,1.3259,0;-.0671,6.1,0;-3.1105,7.8389,0;1.2372,3.3384,0;-6.1519,7.5605,0;-4.5713,4.3704,0;-2.3136,3.0803,0;1.236,4.843,0;-4.8551,8.3234,0;-5.3187,3.0646,0;-3.0591,1.7734,0;-1.3631,3.3345,0;-4.835,5.3183,0;-.4936,1.8389,0;-7.0035,6.0547,0;-1.1055,-.167,0;-.7969,.7842,0;-1.4268,.4629,0;-9.0437,5.5696,0;-8.0669,5.7837,0;-8.6624,6.1651,0;-2.2037,5.8933,0;-5.3135,1.3237,0;.3655,6.3506,0;-3.1142,8.3389,0;
Duplicates	DB12195
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12195.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12195.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12195.sdf