CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14862_p0 (12074)

Formula C₂₇H₂₉ClFN₉O₄

MW 598.04

InChIKey QTBYVAZRKWOIDU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 13

HB_Donor 1

HB_Acceptor 7

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 4.47

logP 4.3473

PSA 142.18

MR 154.694

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.46539

PM7_Total_Energy_ev -7293.8038

PM7_Electronic_Energy_ev -76929.84262

PM7_Dipole_Debye 4.26644

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.056

PM7_LUMO_Energy_ev -1.136

PM7_COSMO_Area_square_ang 499.68

PM7_COSMO_Volue_cubic_ang 682.31

PM7_Electron_Affinity_ev 1.136

PM7_Ionization_Energy_ev 9.056

PM7_Energy_Gap_ev 7.92

PM7_Global_Hardness_ev 3.96

PM7_Global_Softness_ev 0.25252525252525254

PM7_Chemical_Potential_ev -5.096

PM7_Electronigativity_ev 5.096

PM7_Back_Donation_Energy_ev -0.99

PM7_Electrophilicity_ev 3.278941414141414

OPENEYE_Name [(1~{S})-1-[5-[4-[4-[(3-chloro-2-pyridyl)-[(3~{R})-3-piperidyl]carbamoyl]-2-fluoro-phenyl]-1-methyl-pyrazol-5-yl]tetrazol-1-yl]ethyl] ethyl carbonate

SMILES c1cc(c(nc1)N(C(=O)c2ccc(c(c2)F)c3cnn(c3c4nnnn4C(C)OC(=O)OCC)C)C5CCCNC5)Cl

Canonical_SMILES CCOC(=O)O[C@H](n1nnnc1c1n(C)ncc1c1ccc(cc1F)C(=O)N(c1ncccc1Cl)[C@@H]1CCCNC1)C

InChI 1/C27H29ClFN9O4/c1-4-41-27(40)42-16(2)38-25(33-34-35-38)23-20(15-32-36(23)3)19-10-9-17(13-22(19)29)26(39)37(18-7-5-11-30-14-18)24-21(28)8-6-12-31-24/h6,8-10,12-13,15-16,18,30H,4-5,7,11,14H2,1-3H3

InChI_3D 1S/C27H29ClFN9O4/c1-4-41-27(40)42-16(2)38-25(33-34-35-38)23-20(15-32-36(23)3)19-10-9-17(13-22(19)29)26(39)37(18-7-5-11-30-14-18)24-21(28)8-6-12-31-24/h6,8-10,12-13,15-16,18,30H,4-5,7,11,14H2,1-3H3/t16-,18+/m0/s1

AuxInfo 1/0/N:23,24,25,26,18,1,19,4,3,2,20,6,5,21,7,27,10,22,8,9,12,11,13,14,15,16,17,42,41,35,28,29,30,31,32,33,36,34,37,38,39,40/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;s1;;s2;s7s8;s3d5;s5d8;s4;d9;d12;s13;s10;;;s18;s18;;s19s21;;;;s23;s24;d6s14;d7;d15;s30;d31;s13s25s29;s15s27s32;s20s21;s14s16s22;d16;d17;s17s26;s17s27;s11;s12;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s35;/rC:-.8675,.4975,0;3.4596,-1.7563,0;3.4582,-.7562,0;;1.7231,-.7537,0;-.8675,1.5027,0;1.7825,-3.8475,0;2.5883,-2.2575,0;2.5898,-3.2575,0;2.5944,-.2524,0;1.7157,-1.7588,0;.8675,.4975,0;3.4001,-3.8461,0;.8675,1.5027,0;5.0637,-3.3031,0;2.5995,1.4976,0;6.7387,-6.3923,0;2.0448,5.4582,0;1.4027,4.6915,0;3.0344,5.2817,0;2.7297,3.5736,0;1.7402,3.7501,0;8.4713,-8.3919,0;6.8723,-4.8923,0;3.6821,-5.6075,0;7.6051,-7.8921,0;5.8723,-4.8925,0;0,2.0104,0;2.0884,-4.8,0;5.3685,-2.3506,0;6.37,-2.3489,0;6.6835,-3.3002,0;3.093,-4.7994,0;5.8721,-3.8925,0;3.3819,4.3385,0;1.735,2.0001,0;3.467,1.995,0;7.6046,-5.8921,0;6.739,-7.3923,0;5.8726,-5.8925,0;.8489,-2.2575,0;1.7328,-.0038,0;-1.3001,.2469,0;3.8926,-2.0063,0;3.8916,-.5069,0;0,-.5,0;1.2912,-.5018,0;-1.3012,1.7514,0;1.307,-3.6929,0;1.6118,5.7082,0;2.2163,5.9278,0;.969,4.4428,0;1.0817,5.0749,0;3.0344,5.7817,0;3.5266,5.3694,0;3.1613,3.3211,0;2.5569,3.1045,0;1.2474,3.6652,0;8.7212,-7.9588,0;8.2214,-8.825,0;8.9044,-8.6418,0;6.8725,-5.3923,0;6.8722,-4.3923,0;7.3723,-4.8922,0;4.0861,-5.313,0;3.278,-5.9021,0;3.9766,-6.0116,0;7.3553,-8.3252,0;7.855,-7.459,0;5.3723,-4.8927,0;3.8741,4.2507,0;

Duplicates DB14862_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14862_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14862_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14862_p0.sdf

Formula	C₂₇H₂₉ClFN₉O₄
MW	598.04
InChIKey	QTBYVAZRKWOIDU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	13
HB_Donor	1
HB_Acceptor	7
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	4.47
logP	4.3473
PSA	142.18
MR	154.694
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.46539
PM7_Total_Energy_ev	-7293.8038
PM7_Electronic_Energy_ev	-76929.84262
PM7_Dipole_Debye	4.26644
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.056
PM7_LUMO_Energy_ev	-1.136
PM7_COSMO_Area_square_ang	499.68
PM7_COSMO_Volue_cubic_ang	682.31
PM7_Electron_Affinity_ev	1.136
PM7_Ionization_Energy_ev	9.056
PM7_Energy_Gap_ev	7.92
PM7_Global_Hardness_ev	3.96
PM7_Global_Softness_ev	0.25252525252525254
PM7_Chemical_Potential_ev	-5.096
PM7_Electronigativity_ev	5.096
PM7_Back_Donation_Energy_ev	-0.99
PM7_Electrophilicity_ev	3.278941414141414
OPENEYE_Name	[(1~{S})-1-[5-[4-[4-[(3-chloro-2-pyridyl)-[(3~{R})-3-piperidyl]carbamoyl]-2-fluoro-phenyl]-1-methyl-pyrazol-5-yl]tetrazol-1-yl]ethyl] ethyl carbonate
SMILES	c1cc(c(nc1)N(C(=O)c2ccc(c(c2)F)c3cnn(c3c4nnnn4C(C)OC(=O)OCC)C)C5CCCNC5)Cl
Canonical_SMILES	CCOC(=O)O[C@H](n1nnnc1c1n(C)ncc1c1ccc(cc1F)C(=O)N(c1ncccc1Cl)[C@@H]1CCCNC1)C
InChI	1/C27H29ClFN9O4/c1-4-41-27(40)42-16(2)38-25(33-34-35-38)23-20(15-32-36(23)3)19-10-9-17(13-22(19)29)26(39)37(18-7-5-11-30-14-18)24-21(28)8-6-12-31-24/h6,8-10,12-13,15-16,18,30H,4-5,7,11,14H2,1-3H3
InChI_3D	1S/C27H29ClFN9O4/c1-4-41-27(40)42-16(2)38-25(33-34-35-38)23-20(15-32-36(23)3)19-10-9-17(13-22(19)29)26(39)37(18-7-5-11-30-14-18)24-21(28)8-6-12-31-24/h6,8-10,12-13,15-16,18,30H,4-5,7,11,14H2,1-3H3/t16-,18+/m0/s1
AuxInfo	1/0/N:23,24,25,26,18,1,19,4,3,2,20,6,5,21,7,27,10,22,8,9,12,11,13,14,15,16,17,42,41,35,28,29,30,31,32,33,36,34,37,38,39,40/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;s1;;s2;s7s8;s3d5;s5d8;s4;d9;d12;s13;s10;;;s18;s18;;s19s21;;;;s23;s24;d6s14;d7;d15;s30;d31;s13s25s29;s15s27s32;s20s21;s14s16s22;d16;d17;s17s26;s17s27;s11;s12;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s35;/rC:-.8675,.4975,0;3.4596,-1.7563,0;3.4582,-.7562,0;;1.7231,-.7537,0;-.8675,1.5027,0;1.7825,-3.8475,0;2.5883,-2.2575,0;2.5898,-3.2575,0;2.5944,-.2524,0;1.7157,-1.7588,0;.8675,.4975,0;3.4001,-3.8461,0;.8675,1.5027,0;5.0637,-3.3031,0;2.5995,1.4976,0;6.7387,-6.3923,0;2.0448,5.4582,0;1.4027,4.6915,0;3.0344,5.2817,0;2.7297,3.5736,0;1.7402,3.7501,0;8.4713,-8.3919,0;6.8723,-4.8923,0;3.6821,-5.6075,0;7.6051,-7.8921,0;5.8723,-4.8925,0;0,2.0104,0;2.0884,-4.8,0;5.3685,-2.3506,0;6.37,-2.3489,0;6.6835,-3.3002,0;3.093,-4.7994,0;5.8721,-3.8925,0;3.3819,4.3385,0;1.735,2.0001,0;3.467,1.995,0;7.6046,-5.8921,0;6.739,-7.3923,0;5.8726,-5.8925,0;.8489,-2.2575,0;1.7328,-.0038,0;-1.3001,.2469,0;3.8926,-2.0063,0;3.8916,-.5069,0;0,-.5,0;1.2912,-.5018,0;-1.3012,1.7514,0;1.307,-3.6929,0;1.6118,5.7082,0;2.2163,5.9278,0;.969,4.4428,0;1.0817,5.0749,0;3.0344,5.7817,0;3.5266,5.3694,0;3.1613,3.3211,0;2.5569,3.1045,0;1.2474,3.6652,0;8.7212,-7.9588,0;8.2214,-8.825,0;8.9044,-8.6418,0;6.8725,-5.3923,0;6.8722,-4.3923,0;7.3723,-4.8922,0;4.0861,-5.313,0;3.278,-5.9021,0;3.9766,-6.0116,0;7.3553,-8.3252,0;7.855,-7.459,0;5.3723,-4.8927,0;3.8741,4.2507,0;
Duplicates	DB14862_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14862_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14862_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14862_p0.sdf