CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197319_p0_t0 (2540185)

Formula C₂₃H₃₃N₅O₇

MW 491.54

InChIKey MZOLIRUJMQEVFZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 71

Rotat_Bonds 16

Unbranched_Chain 8

Chiral_Centers 5

ONatoms 12

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -1.25

logP 1.0706

PSA 200.65

MR 128.234

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.20635

PM7_Total_Energy_ev -6265.42256

PM7_Electronic_Energy_ev -54133.0305

PM7_Dipole_Debye 8.20128

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.78

PM7_LUMO_Energy_ev -0.948

PM7_COSMO_Area_square_ang 500.84

PM7_COSMO_Volue_cubic_ang 581.1

PM7_Electron_Affinity_ev 0.948

PM7_Ionization_Energy_ev 8.78

PM7_Energy_Gap_ev 7.832

PM7_Global_Hardness_ev 3.916

PM7_Global_Softness_ev 0.2553626149131767

PM7_Chemical_Potential_ev -4.864

PM7_Electronigativity_ev 4.864

PM7_Back_Donation_Energy_ev -0.979

PM7_Electrophilicity_ev 3.020747701736466

OPENEYE_Name (1~{S},2~{S},3~{R},4~{S},5~{S})-1-(hydroxymethyl)-5-[6-(2-nitro-4-pyrimidin-2-yl-anilino)hexylamino]cyclohexane-1,2,3,4-tetrol

SMILES c1cc(c(cc1c2ncccn2)[N+](=O)[O-])NCCCCCCNC3CC(C(C(C3O)O)O)(CO)O

Canonical_SMILES OC[C@@]1(O)C[C@H](NCCCCCCNc2ccc(cc2[N](=O)O)c2ncccn2)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C23H33N5O7/c29-14-23(33)13-17(19(30)20(31)21(23)32)25-9-4-2-1-3-8-24-16-7-6-15(12-18(16)28(34)35)22-26-10-5-11-27-22/h5-7,10-12,17,19-21,24-25,29-33H,1-4,8-9,13-14H2

InChI_3D 1S/C23H34N5O7/c29-14-23(33)13-17(19(30)20(31)21(23)32)25-9-4-2-1-3-8-24-16-7-6-15(12-18(16)28(34)35)22-26-10-5-11-27-22/h5-7,10-12,17,19-21,24-25,29-33H,1-4,8-9,13-14H2,(H,34,35)/t17-,19-,20+,21-,23-/m0/s1

AuxInfo 1/0/N:18,19,20,21,3,1,2,22,23,5,6,4,11,17,7,8,12,9,13,14,15,10,16,26,27,24,25,28,35,31,32,33,34,29,30/E:(10,11)(26,27)(34,35)/CRV:28.5/rA:68cCCCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s3;s1d4;s2;s4d8;s7;;s11;s12;s13;s14;s11s15;s16;;s18;s18;s19;s20;s21;s5d10;d6s10;s8s22;s12s23;s9;s28;d28;s13;s14;s15;s16;s17;s1;s2;s3;s4;s5;s6;s11;s11;s12;s13;s14;s15;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;s27;s31;s32;s33;s34;s35;/rC:2.6066,2.5026,0;3.4719,3.0039,0;;3.4721,.9987,0;0,1.0051,0;.8674,-.4976,0;2.6023,1.5026,0;4.3417,2.5,0;4.3462,1.4949,0;1.7348,1.0051,0;7.7,11.0566,0;6.7106,10.8786,0;6.0674,11.6444,0;6.4035,12.5862,0;7.3928,12.7642,0;8.0461,12.0003,0;9.5629,11.1275,0;5.2025,6.0014,0;5.201,7.0014,0;5.204,5.0014,0;5.1994,8.0014,0;5.2055,4.0014,0;5.1979,9.0013,0;.8674,1.5126,0;1.7348,0,0;5.207,3.0014,0;5.1964,10.0013,0;5.2115,.9937,0;6.0783,1.4924,0;5.2101,-.0063,0;4.548,12.5127,0;6.3958,14.3362,0;8.9018,13.6504,0;8.6847,12.7698,0;10.4297,10.6288,0;2.174,2.7532,0;3.4719,3.5039,0;-.4327,-.2506,0;3.4699,.4987,0;-.4337,1.2538,0;.8674,-.9976,0;7.7007,10.5566,0;8.1923,10.9695,0;6.8828,10.4092,0;5.747,11.2605,0;5.9106,12.6704,0;7.2192,13.2331,0;9.3135,10.6941,0;9.8123,11.5609,0;5.7025,6.0021,0;4.7025,6.0006,0;4.701,7.0006,0;5.701,7.0021,0;5.704,5.0021,0;4.704,5.0006,0;4.6994,8.0006,0;5.6994,8.0021,0;5.7055,4.0021,0;4.7055,4.0006,0;4.6979,9.0006,0;5.6979,9.0021,0;5.6404,2.752,0;4.763,10.2507,0;4.1161,12.2608,0;5.9616,14.5843,0;8.8982,14.1503,0;9.1776,12.6856,0;10.4304,10.1288,0;

Duplicates CHEMBL5197319_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197319_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197319_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197319_p0_t0.sdf

Formula	C₂₃H₃₃N₅O₇
MW	491.54
InChIKey	MZOLIRUJMQEVFZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	71
Rotat_Bonds	16
Unbranched_Chain	8
Chiral_Centers	5
ONatoms	12
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-1.25
logP	1.0706
PSA	200.65
MR	128.234
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.20635
PM7_Total_Energy_ev	-6265.42256
PM7_Electronic_Energy_ev	-54133.0305
PM7_Dipole_Debye	8.20128
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.78
PM7_LUMO_Energy_ev	-0.948
PM7_COSMO_Area_square_ang	500.84
PM7_COSMO_Volue_cubic_ang	581.1
PM7_Electron_Affinity_ev	0.948
PM7_Ionization_Energy_ev	8.78
PM7_Energy_Gap_ev	7.832
PM7_Global_Hardness_ev	3.916
PM7_Global_Softness_ev	0.2553626149131767
PM7_Chemical_Potential_ev	-4.864
PM7_Electronigativity_ev	4.864
PM7_Back_Donation_Energy_ev	-0.979
PM7_Electrophilicity_ev	3.020747701736466
OPENEYE_Name	(1~{S},2~{S},3~{R},4~{S},5~{S})-1-(hydroxymethyl)-5-[6-(2-nitro-4-pyrimidin-2-yl-anilino)hexylamino]cyclohexane-1,2,3,4-tetrol
SMILES	c1cc(c(cc1c2ncccn2)[N+](=O)[O-])NCCCCCCNC3CC(C(C(C3O)O)O)(CO)O
Canonical_SMILES	OC[C@@]1(O)C[C@H](NCCCCCCNc2ccc(cc2[N](=O)O)c2ncccn2)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C23H33N5O7/c29-14-23(33)13-17(19(30)20(31)21(23)32)25-9-4-2-1-3-8-24-16-7-6-15(12-18(16)28(34)35)22-26-10-5-11-27-22/h5-7,10-12,17,19-21,24-25,29-33H,1-4,8-9,13-14H2
InChI_3D	1S/C23H34N5O7/c29-14-23(33)13-17(19(30)20(31)21(23)32)25-9-4-2-1-3-8-24-16-7-6-15(12-18(16)28(34)35)22-26-10-5-11-27-22/h5-7,10-12,17,19-21,24-25,29-33H,1-4,8-9,13-14H2,(H,34,35)/t17-,19-,20+,21-,23-/m0/s1
AuxInfo	1/0/N:18,19,20,21,3,1,2,22,23,5,6,4,11,17,7,8,12,9,13,14,15,10,16,26,27,24,25,28,35,31,32,33,34,29,30/E:(10,11)(26,27)(34,35)/CRV:28.5/rA:68cCCCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s3;s1d4;s2;s4d8;s7;;s11;s12;s13;s14;s11s15;s16;;s18;s18;s19;s20;s21;s5d10;d6s10;s8s22;s12s23;s9;s28;d28;s13;s14;s15;s16;s17;s1;s2;s3;s4;s5;s6;s11;s11;s12;s13;s14;s15;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;s27;s31;s32;s33;s34;s35;/rC:2.6066,2.5026,0;3.4719,3.0039,0;;3.4721,.9987,0;0,1.0051,0;.8674,-.4976,0;2.6023,1.5026,0;4.3417,2.5,0;4.3462,1.4949,0;1.7348,1.0051,0;7.7,11.0566,0;6.7106,10.8786,0;6.0674,11.6444,0;6.4035,12.5862,0;7.3928,12.7642,0;8.0461,12.0003,0;9.5629,11.1275,0;5.2025,6.0014,0;5.201,7.0014,0;5.204,5.0014,0;5.1994,8.0014,0;5.2055,4.0014,0;5.1979,9.0013,0;.8674,1.5126,0;1.7348,0,0;5.207,3.0014,0;5.1964,10.0013,0;5.2115,.9937,0;6.0783,1.4924,0;5.2101,-.0063,0;4.548,12.5127,0;6.3958,14.3362,0;8.9018,13.6504,0;8.6847,12.7698,0;10.4297,10.6288,0;2.174,2.7532,0;3.4719,3.5039,0;-.4327,-.2506,0;3.4699,.4987,0;-.4337,1.2538,0;.8674,-.9976,0;7.7007,10.5566,0;8.1923,10.9695,0;6.8828,10.4092,0;5.747,11.2605,0;5.9106,12.6704,0;7.2192,13.2331,0;9.3135,10.6941,0;9.8123,11.5609,0;5.7025,6.0021,0;4.7025,6.0006,0;4.701,7.0006,0;5.701,7.0021,0;5.704,5.0021,0;4.704,5.0006,0;4.6994,8.0006,0;5.6994,8.0021,0;5.7055,4.0021,0;4.7055,4.0006,0;4.6979,9.0006,0;5.6979,9.0021,0;5.6404,2.752,0;4.763,10.2507,0;4.1161,12.2608,0;5.9616,14.5843,0;8.8982,14.1503,0;9.1776,12.6856,0;10.4304,10.1288,0;
Duplicates	CHEMBL5197319_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197319_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197319_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197319_p0_t0.sdf