CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15257_p0 (12342)

Formula C₃₀H₃₄Cl₂FN₅O₄

MW 618.54

InChIKey RYAYYVTWKAOAJF-NUXYPRQDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 81

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.86

logP 5.5191

PSA 135.44

MR 162.744

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.01062

PM7_Total_Energy_ev -7256.31407

PM7_Electronic_Energy_ev -78173.46207

PM7_Dipole_Debye 5.05376

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.387

PM7_LUMO_Energy_ev -1.287

PM7_COSMO_Area_square_ang 522.1

PM7_COSMO_Volue_cubic_ang 688.2

PM7_Electron_Affinity_ev 1.287

PM7_Ionization_Energy_ev 9.387

PM7_Energy_Gap_ev 8.1

PM7_Global_Hardness_ev 4.05

PM7_Global_Softness_ev 0.24691358024691357

PM7_Chemical_Potential_ev -5.337

PM7_Electronigativity_ev 5.337

PM7_Back_Donation_Energy_ev -1.0125

PM7_Electrophilicity_ev 3.51649

OPENEYE_Name ~{N}-[(3~{R},6~{S})-6-carbamoyltetrahydropyran-3-yl]-chloro-(2-chloro-3-fluoro-4-pyridyl)-dimethyl-oxo-dispiro[BLAH]carboxamide

SMILES c1cc(cc2c1C3(C(=O)N2)C(C(NC34CCC(CC4)(C)C)C(=O)NC5CCC(OC5)C(=O)N)c6ccnc(c6F)Cl)Cl

Canonical_SMILES O=C([C@@H]1NC2([C@]3([C@H]1c1ccnc(c1F)Cl)C(=O)Nc1c3ccc(c1)Cl)CCC(CC2)(C)C)N[C@@H]1CC[C@H](OC1)C(=O)N

InChI 1/C30H34Cl2FN5O4/c1-28(2)8-10-29(11-9-28)30(18-5-3-15(31)13-19(18)37-27(30)41)21(17-7-12-35-24(32)22(17)33)23(38-29)26(40)36-16-4-6-20(25(34)39)42-14-16/h3,5,7,12-13,16,20-21,23,38H,4,6,8-11,14H2,1-2H3,(H2,34,39)(H,36,40)(H,37,41)/f/h36-37H,34H2

InChI_3D 1S/C30H34Cl2FN5O4/c1-28(2)8-10-29(11-9-28)30(18-5-3-15(31)13-19(18)37-27(30)41)21(17-7-12-35-24(32)22(17)33)23(38-29)26(40)36-16-4-6-20(25(34)39)42-14-16/h3,5,7,12-13,16,20-21,23,38H,4,6,8-11,14H2,1-2H3,(H2,34,39)(H,36,40)(H,37,41)/t16-,20+,21+,23-,30-/m1/s1

AuxInfo 1/1/N:29,30,2,16,1,15,3,19,20,17,18,5,4,21,10,25,7,6,8,24,22,9,23,11,14,13,12,28,27,26,41,42,40,34,31,35,32,33,38,37,36,39/E:(1,2)(8,9)(10,11)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1;s3;s4d6;d7;s2d4;s9;;;;;s15;;;s17;s18;;s7;s13s22;s14s15;s16s21;s6s12s22;s17s18s26;s19s20;s28;s28;s5d11;s8s12;s23s27;s14;s13s25;d12;d13;d14;s21s24;s9;s10;s11;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s29;s29;s29;s30;s30;s30;s32;s33;s34;s34;s35;/rC:-.172,-4.5153,0;.2348,-5.4289,0;-.8675,.4975,0;1.8171,-4.7244,0;-.8675,1.5027,0;.4158,-3.7063,0;;1.4103,-3.8108,0;.8675,.4975,0;1.2293,-5.5334,0;.8675,1.5027,0;1.0739,-2.2281,0;-2.6589,-1.1047,0;-7.3989,-2.8658,0;-6.7842,-.9899,0;-5.8556,-.6189,0;-1.5717,-3.6349,0;.1509,-3.8159,0;-1.6762,-4.6294,0;.0464,-4.8105,0;-5.2072,-2.2283,0;0,-1.75,0;-.9945,-1.6455,0;-6.9251,-1.9852,0;-5.0664,-1.233,0;.2079,-2.7281,0;-.6581,-3.2281,0;-.8672,-5.2172,0;.1114,-6.668,0;-2.126,-6.4328,0;0,2.0104,0;1.8171,-2.8973,0;-1.4013,-2.559,0;-6.8731,-3.7165,0;-3.402,-1.7738,0;1.1785,-1.2336,0;-2.8668,-.1265,0;-8.3984,-2.8958,0;-6.1373,-2.6095,0;1.7328,-.0038,0;1.636,-6.4469,0;1.735,2.0001,0;-.6692,-4.463,0;-.0591,-5.8334,0;-1.3001,.2469,0;2.3143,-4.7766,0;-1.3012,1.7514,0;-6.8868,-.5005,0;-7.284,-1.0064,0;-5.484,-.2843,0;-6.1197,-.1944,0;-2.0704,-3.6698,0;-1.6926,-3.1497,0;.3701,-3.3665,0;.6315,-3.9538,0;-1.8954,-5.0788,0;-2.1568,-4.4916,0;.5452,-4.7756,0;.1673,-5.2956,0;-5.1018,-2.7171,0;-4.7075,-2.2104,0;.4973,-1.6977,0;-.8906,-1.1564,0;-7.4002,-1.8293,0;-4.8321,-.7913,0;.5259,-6.3884,0;-.3031,-6.9476,0;.391,-7.0825,0;-1.7787,-6.7925,0;-2.4733,-6.0732,0;-2.4857,-6.7802,0;2.3062,-2.7933,0;-1.8903,-2.663,0;-6.3734,-3.7015,0;-7.11,-4.1568,0;-3.2981,-2.2629,0;

Duplicates DB15257_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15257_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15257_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15257_p0.sdf

Formula	C₃₀H₃₄Cl₂FN₅O₄
MW	618.54
InChIKey	RYAYYVTWKAOAJF-NUXYPRQDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	81
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.86
logP	5.5191
PSA	135.44
MR	162.744
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.01062
PM7_Total_Energy_ev	-7256.31407
PM7_Electronic_Energy_ev	-78173.46207
PM7_Dipole_Debye	5.05376
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.387
PM7_LUMO_Energy_ev	-1.287
PM7_COSMO_Area_square_ang	522.1
PM7_COSMO_Volue_cubic_ang	688.2
PM7_Electron_Affinity_ev	1.287
PM7_Ionization_Energy_ev	9.387
PM7_Energy_Gap_ev	8.1
PM7_Global_Hardness_ev	4.05
PM7_Global_Softness_ev	0.24691358024691357
PM7_Chemical_Potential_ev	-5.337
PM7_Electronigativity_ev	5.337
PM7_Back_Donation_Energy_ev	-1.0125
PM7_Electrophilicity_ev	3.51649
OPENEYE_Name	~{N}-[(3~{R},6~{S})-6-carbamoyltetrahydropyran-3-yl]-chloro-(2-chloro-3-fluoro-4-pyridyl)-dimethyl-oxo-dispiro[BLAH]carboxamide
SMILES	c1cc(cc2c1C3(C(=O)N2)C(C(NC34CCC(CC4)(C)C)C(=O)NC5CCC(OC5)C(=O)N)c6ccnc(c6F)Cl)Cl
Canonical_SMILES	O=C([C@@H]1NC2([C@]3([C@H]1c1ccnc(c1F)Cl)C(=O)Nc1c3ccc(c1)Cl)CCC(CC2)(C)C)N[C@@H]1CC[C@H](OC1)C(=O)N
InChI	1/C30H34Cl2FN5O4/c1-28(2)8-10-29(11-9-28)30(18-5-3-15(31)13-19(18)37-27(30)41)21(17-7-12-35-24(32)22(17)33)23(38-29)26(40)36-16-4-6-20(25(34)39)42-14-16/h3,5,7,12-13,16,20-21,23,38H,4,6,8-11,14H2,1-2H3,(H2,34,39)(H,36,40)(H,37,41)/f/h36-37H,34H2
InChI_3D	1S/C30H34Cl2FN5O4/c1-28(2)8-10-29(11-9-28)30(18-5-3-15(31)13-19(18)37-27(30)41)21(17-7-12-35-24(32)22(17)33)23(38-29)26(40)36-16-4-6-20(25(34)39)42-14-16/h3,5,7,12-13,16,20-21,23,38H,4,6,8-11,14H2,1-2H3,(H2,34,39)(H,36,40)(H,37,41)/t16-,20+,21+,23-,30-/m1/s1
AuxInfo	1/1/N:29,30,2,16,1,15,3,19,20,17,18,5,4,21,10,25,7,6,8,24,22,9,23,11,14,13,12,28,27,26,41,42,40,34,31,35,32,33,38,37,36,39/E:(1,2)(8,9)(10,11)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1;s3;s4d6;d7;s2d4;s9;;;;;s15;;;s17;s18;;s7;s13s22;s14s15;s16s21;s6s12s22;s17s18s26;s19s20;s28;s28;s5d11;s8s12;s23s27;s14;s13s25;d12;d13;d14;s21s24;s9;s10;s11;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s29;s29;s29;s30;s30;s30;s32;s33;s34;s34;s35;/rC:-.172,-4.5153,0;.2348,-5.4289,0;-.8675,.4975,0;1.8171,-4.7244,0;-.8675,1.5027,0;.4158,-3.7063,0;;1.4103,-3.8108,0;.8675,.4975,0;1.2293,-5.5334,0;.8675,1.5027,0;1.0739,-2.2281,0;-2.6589,-1.1047,0;-7.3989,-2.8658,0;-6.7842,-.9899,0;-5.8556,-.6189,0;-1.5717,-3.6349,0;.1509,-3.8159,0;-1.6762,-4.6294,0;.0464,-4.8105,0;-5.2072,-2.2283,0;0,-1.75,0;-.9945,-1.6455,0;-6.9251,-1.9852,0;-5.0664,-1.233,0;.2079,-2.7281,0;-.6581,-3.2281,0;-.8672,-5.2172,0;.1114,-6.668,0;-2.126,-6.4328,0;0,2.0104,0;1.8171,-2.8973,0;-1.4013,-2.559,0;-6.8731,-3.7165,0;-3.402,-1.7738,0;1.1785,-1.2336,0;-2.8668,-.1265,0;-8.3984,-2.8958,0;-6.1373,-2.6095,0;1.7328,-.0038,0;1.636,-6.4469,0;1.735,2.0001,0;-.6692,-4.463,0;-.0591,-5.8334,0;-1.3001,.2469,0;2.3143,-4.7766,0;-1.3012,1.7514,0;-6.8868,-.5005,0;-7.284,-1.0064,0;-5.484,-.2843,0;-6.1197,-.1944,0;-2.0704,-3.6698,0;-1.6926,-3.1497,0;.3701,-3.3665,0;.6315,-3.9538,0;-1.8954,-5.0788,0;-2.1568,-4.4916,0;.5452,-4.7756,0;.1673,-5.2956,0;-5.1018,-2.7171,0;-4.7075,-2.2104,0;.4973,-1.6977,0;-.8906,-1.1564,0;-7.4002,-1.8293,0;-4.8321,-.7913,0;.5259,-6.3884,0;-.3031,-6.9476,0;.391,-7.0825,0;-1.7787,-6.7925,0;-2.4733,-6.0732,0;-2.4857,-6.7802,0;2.3062,-2.7933,0;-1.8903,-2.663,0;-6.3734,-3.7015,0;-7.11,-4.1568,0;-3.2981,-2.2629,0;
Duplicates	DB15257_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15257_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15257_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15257_p0.sdf