CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185399_t0 (2527182)

Formula C₂₇H₂₁N₅O₇

MW 527.49

InChIKey SLFHPNXQYCEQLO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 39

Number_Rings 7

Number_Bonds 67

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 12

HB_Donor 3

HB_Acceptor 8

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 1.48

logP 0.7055

PSA 163.17

MR 139.45

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.89929

PM7_Total_Energy_ev -6592.71506

PM7_Electronic_Energy_ev -60653.05095

PM7_Dipole_Debye 8.49846

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.71

PM7_LUMO_Energy_ev -1.929

PM7_COSMO_Area_square_ang 477.94

PM7_COSMO_Volue_cubic_ang 563.95

PM7_Electron_Affinity_ev 1.929

PM7_Ionization_Energy_ev 8.71

PM7_Energy_Gap_ev 6.781

PM7_Global_Hardness_ev 3.3905

PM7_Global_Softness_ev 0.2949417490045716

PM7_Chemical_Potential_ev -5.3195

PM7_Electronigativity_ev 5.3195

PM7_Back_Donation_Energy_ev -0.847625

PM7_Electrophilicity_ev 4.17299517032886

OPENEYE_Name 10-[[1-[(2~{S},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]triazol-4-yl]methyl]-20-oxido-10-aza-20-azoniapentacyclo[11.8.0.0^{3,11}.0^{4,9}.0^{14,19}]henicosa-1(13),3(11),4,6,8,14,16,18,20-nonaene-2,12-dione

SMILES c1ccc2c(c1)c3c(n2Cc4cn(nn4)C5C(C(C(O5)CO)O)O)C(=O)c6c7ccccc7[n+](cc6C3=O)[O-]

Canonical_SMILES OC[C@H]1O[C@@H]([C@@H]([C@@H]1O)O)n1nnc(c1)Cn1c2ccccc2c2c1C(=O)C1C3CCCCC3N(CC1C2=O)O

InChI 1/C27H21N5O7/c33-12-19-24(35)26(37)27(39-19)31-10-13(28-29-31)9-30-17-7-3-1-5-14(17)21-22(30)25(36)20-15-6-2-4-8-18(15)32(38)11-16(20)23(21)34/h1-8,10-11,19,24,26-27,33,35,37H,9,12H2

InChI_3D 1S/C27H31N5O7/c33-12-19-24(35)26(37)27(39-19)31-10-13(28-29-31)9-30-17-7-3-1-5-14(17)21-22(30)25(36)20-15-6-2-4-8-18(15)32(38)11-16(20)23(21)34/h1,3,5,7,10,15-16,18-20,24,26-27,33,35,37-38H,2,4,6,8-9,11-12H2/t15?,16?,18?,19-,20?,24-,26-,27+/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,26,9,10,27,19,11,12,13,16,17,24,15,14,18,20,22,21,23,25,28,29,31,30,32,39,34,37,35,38,33,36/CRV:32.5/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;d5;d6;s10;s11;s12d13;d7s11;d8s12;d14;d9;s13s14;s15s18;;s22;s22;s23;s19;s24;s19;d28;s9s25s29;s16s18s26;d10s17;s32;d20;d21;s24s25;s22;s23;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s23;s24;s25;s26;s26;s27;s27;s37;s38;s39;/rC:-7.837,-2.5346,0;-.8784,.4972,0;-7.8387,-1.5209,0;;-6.9646,-3.0355,0;-1.7412,-.0116,0;-6.9634,-1.0179,0;.0049,-1.0052,0;-6.046,1.5754,0;-1.731,-3.0362,0;-6.0949,-2.5331,0;-1.7342,-1.0116,0;-2.6067,-2.5309,0;-4.3498,-2.5309,0;-2.6057,-1.5176,0;-6.0917,-1.5233,0;-.8615,-1.5112,0;-4.3478,-1.521,0;-5.2352,.9901,0;-3.4776,-3.0354,0;-3.4787,-1.0178,0;-6.6876,4.9184,0;-7.0873,4.0001,0;-5.6926,4.8195,0;-6.3391,3.3343,0;-5.2309,-.0099,0;-3.954,5.0193,0;-4.4283,1.5833,0;-4.741,2.5349,0;-5.7455,2.5296,0;-5.2265,-1.0099,0;-.8539,-2.5296,0;.014,-3.0263,0;-3.4773,-4.0354,0;-3.4811,-.0178,0;-5.4731,3.8435,0;-8.3559,5.4468,0;-8.1065,2.5775,0;-2.9605,5.1334,0;-8.2695,-2.7855,0;-.8828,.9972,0;-8.2717,-1.2708,0;.4313,.2529,0;-6.9639,-3.5355,0;-2.1762,.2349,0;-6.9624,-.5179,0;.4391,-1.2531,0;-6.5206,1.418,0;-1.7309,-3.5362,0;-6.5868,5.4081,0;-7.5222,4.2469,0;-5.6964,5.3195,0;-6.7085,2.9973,0;-4.7309,-.0077,0;-5.7309,-.0121,0;-4.0111,5.516,0;-3.8969,4.5225,0;-8.4634,5.9351,0;-8.6041,2.6265,0;-2.7616,5.5921,0;

Duplicates CHEMBL5185399_t0;CHEMBL5185399_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185399_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185399_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185399_t0.sdf

Formula	C₂₇H₂₁N₅O₇
MW	527.49
InChIKey	SLFHPNXQYCEQLO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	39
Number_Rings	7
Number_Bonds	67
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	12
HB_Donor	3
HB_Acceptor	8
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	1.48
logP	0.7055
PSA	163.17
MR	139.45
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.89929
PM7_Total_Energy_ev	-6592.71506
PM7_Electronic_Energy_ev	-60653.05095
PM7_Dipole_Debye	8.49846
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.71
PM7_LUMO_Energy_ev	-1.929
PM7_COSMO_Area_square_ang	477.94
PM7_COSMO_Volue_cubic_ang	563.95
PM7_Electron_Affinity_ev	1.929
PM7_Ionization_Energy_ev	8.71
PM7_Energy_Gap_ev	6.781
PM7_Global_Hardness_ev	3.3905
PM7_Global_Softness_ev	0.2949417490045716
PM7_Chemical_Potential_ev	-5.3195
PM7_Electronigativity_ev	5.3195
PM7_Back_Donation_Energy_ev	-0.847625
PM7_Electrophilicity_ev	4.17299517032886
OPENEYE_Name	10-[[1-[(2~{S},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]triazol-4-yl]methyl]-20-oxido-10-aza-20-azoniapentacyclo[11.8.0.0^{3,11}.0^{4,9}.0^{14,19}]henicosa-1(13),3(11),4,6,8,14,16,18,20-nonaene-2,12-dione
SMILES	c1ccc2c(c1)c3c(n2Cc4cn(nn4)C5C(C(C(O5)CO)O)O)C(=O)c6c7ccccc7[n+](cc6C3=O)[O-]
Canonical_SMILES	OC[C@H]1O[C@@H]([C@@H]([C@@H]1O)O)n1nnc(c1)Cn1c2ccccc2c2c1C(=O)C1C3CCCCC3N(CC1C2=O)O
InChI	1/C27H21N5O7/c33-12-19-24(35)26(37)27(39-19)31-10-13(28-29-31)9-30-17-7-3-1-5-14(17)21-22(30)25(36)20-15-6-2-4-8-18(15)32(38)11-16(20)23(21)34/h1-8,10-11,19,24,26-27,33,35,37H,9,12H2
InChI_3D	1S/C27H31N5O7/c33-12-19-24(35)26(37)27(39-19)31-10-13(28-29-31)9-30-17-7-3-1-5-14(17)21-22(30)25(36)20-15-6-2-4-8-18(15)32(38)11-16(20)23(21)34/h1,3,5,7,10,15-16,18-20,24,26-27,33,35,37-38H,2,4,6,8-9,11-12H2/t15?,16?,18?,19-,20?,24-,26-,27+/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,26,9,10,27,19,11,12,13,16,17,24,15,14,18,20,22,21,23,25,28,29,31,30,32,39,34,37,35,38,33,36/CRV:32.5/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;d5;d6;s10;s11;s12d13;d7s11;d8s12;d14;d9;s13s14;s15s18;;s22;s22;s23;s19;s24;s19;d28;s9s25s29;s16s18s26;d10s17;s32;d20;d21;s24s25;s22;s23;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s23;s24;s25;s26;s26;s27;s27;s37;s38;s39;/rC:-7.837,-2.5346,0;-.8784,.4972,0;-7.8387,-1.5209,0;;-6.9646,-3.0355,0;-1.7412,-.0116,0;-6.9634,-1.0179,0;.0049,-1.0052,0;-6.046,1.5754,0;-1.731,-3.0362,0;-6.0949,-2.5331,0;-1.7342,-1.0116,0;-2.6067,-2.5309,0;-4.3498,-2.5309,0;-2.6057,-1.5176,0;-6.0917,-1.5233,0;-.8615,-1.5112,0;-4.3478,-1.521,0;-5.2352,.9901,0;-3.4776,-3.0354,0;-3.4787,-1.0178,0;-6.6876,4.9184,0;-7.0873,4.0001,0;-5.6926,4.8195,0;-6.3391,3.3343,0;-5.2309,-.0099,0;-3.954,5.0193,0;-4.4283,1.5833,0;-4.741,2.5349,0;-5.7455,2.5296,0;-5.2265,-1.0099,0;-.8539,-2.5296,0;.014,-3.0263,0;-3.4773,-4.0354,0;-3.4811,-.0178,0;-5.4731,3.8435,0;-8.3559,5.4468,0;-8.1065,2.5775,0;-2.9605,5.1334,0;-8.2695,-2.7855,0;-.8828,.9972,0;-8.2717,-1.2708,0;.4313,.2529,0;-6.9639,-3.5355,0;-2.1762,.2349,0;-6.9624,-.5179,0;.4391,-1.2531,0;-6.5206,1.418,0;-1.7309,-3.5362,0;-6.5868,5.4081,0;-7.5222,4.2469,0;-5.6964,5.3195,0;-6.7085,2.9973,0;-4.7309,-.0077,0;-5.7309,-.0121,0;-4.0111,5.516,0;-3.8969,4.5225,0;-8.4634,5.9351,0;-8.6041,2.6265,0;-2.7616,5.5921,0;
Duplicates	CHEMBL5185399_t0;CHEMBL5185399_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185399_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185399_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185399_t0.sdf