CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04285 (4599)

Formula C₃₁H₂₅F₂N₄O₃PS

MW 602.6

InChIKey GBLDYRVJENYQNH-ZEAXPUFNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 72

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 7.92

logP 7.3578

PSA 139.18

MR 160.796

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.39945

PM7_Total_Energy_ev -7059.22231

PM7_Electronic_Energy_ev -67638.8456

PM7_Dipole_Debye 6.67165

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.239

PM7_LUMO_Energy_ev -1.265

PM7_COSMO_Area_square_ang 532.19

PM7_COSMO_Volue_cubic_ang 674.68

PM7_Electron_Affinity_ev 1.265

PM7_Ionization_Energy_ev 9.239

PM7_Energy_Gap_ev 7.974

PM7_Global_Hardness_ev 3.987

PM7_Global_Softness_ev 0.2508151492350138

PM7_Chemical_Potential_ev -5.252

PM7_Electronigativity_ev 5.252

PM7_Back_Donation_Energy_ev -0.99675

PM7_Electrophilicity_ev 3.4591803360923

OPENEYE_Name [[4-[(~{E},2~{R})-2-(1,3-benzothiazol-2-yl)-2-(benzotriazol-1-yl)-5-phenyl-pent-4-enyl]phenyl]-difluoro-methyl]phosphonic acid

SMILES c1ccc(cc1)C=CCC(c2nc3ccccc3s2)(Cc4ccc(cc4)C(F)(F)P(=O)(O)O)n5c6ccccc6nn5

Canonical_SMILES OP(=O)(C(c1ccc(cc1)C[C@@](n1nnc2c1cccc2)(c1nc2c(s1)cccc2)C/C=C/c1ccccc1)(F)F)O

InChI 1/C31H25F2N4O3PS/c32-31(33,41(38,39)40)24-18-16-23(17-19-24)21-30(20-8-11-22-9-2-1-3-10-22,29-34-26-13-5-7-15-28(26)42-29)37-27-14-6-4-12-25(27)35-36-37/h1-19H,20-21H2,(H2,38,39,40)/f/h38-39H

InChI_3D 1S/C31H25F2N4O3PS/c32-31(33,41(38,39)40)24-18-16-23(17-19-24)21-30(20-8-11-22-9-2-1-3-10-22,29-34-26-13-5-7-15-28(26)42-29)37-27-14-6-4-12-25(27)35-36-37/h1-19H,20-21H2,(H2,38,39,40)/b11-8+/t30-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,27,8,9,26,14,15,16,17,10,11,12,13,29,28,18,19,20,21,22,23,24,25,31,30,39,40,32,33,34,35,36,37,38,41,42/E:(2,3)(9,10)(16,17)(18,19)(32,33)(38,39,40)/F:1,2,3,4,5,6,7,27,8,9,26,14,15,16,17,10,11,12,13,29,28,18,19,20,21,22,23,24,25,31,30,39,40,32,33,34,35,37,38,36,41,42/E:(2,3)(9,10)(16,17)(18,19)(32,33)(38,39)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFPSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;s2;d3;;;d10;s11;s4;s5;s6;s7;d8s9;s10d11;s12d13;d14;d15;d16s21;d17s22;;s18;w26;s19;s27;s20;s25s28s29;s22d25;s21;d33;s23s31s34;;;;s30;s30;s30d36s37s38;s24s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s26;s27;s28;s28;s29;s29;s37;s38;/rC:-1.7384,5.5077,0;-1.5333,4.529,0;-.9971,6.179,0;;4.0816,7.2123,0;0,1.0058,0;5.0382,6.9014,0;-.5773,4.2183,0;-.0411,5.8684,0;5.878,3.0343,0;5.3418,1.3842,0;6.834,2.7237,0;6.2978,1.0736,0;.868,-.4979,0;3.3399,6.5407,0;.868,1.5137,0;5.253,5.9189,0;.1736,4.8864,0;5.1367,2.363,0;7.0487,1.7417,0;1.736,-.0013,0;3.5439,5.5617,0;1.736,1.0058,0;4.5016,5.2504,0;3.5437,3.9322,0;1.1247,4.5774,0;1.3325,3.5992,0;4.1857,2.6721,0;2.2836,3.2902,0;7.9998,1.4327,0;3.2346,2.9811,0;2.9518,4.747,0;2.6938,-.3126,0;3.2858,.5022,0;2.6938,1.3168,0;9.2599,2.0747,0;8.6418,.1726,0;9.9018,.8146,0;8.3088,2.3837,0;7.6907,.4816,0;8.9508,1.1236,0;4.5014,4.2434,0;-2.2139,5.6623,0;-1.9054,4.195,0;-1.1018,6.668,0;-.4327,-.2506,0;3.977,7.7013,0;-.4337,1.2545,0;5.4088,7.2371,0;-.4748,3.7289,0;.3295,6.204,0;5.7733,3.5232,0;4.9697,1.0502,0;7.2046,3.0593,0;6.4003,.5842,0;.8677,-.9979,0;2.8645,6.6955,0;.868,2.0137,0;5.7285,5.7644,0;1.4963,4.9119,0;.961,3.2647,0;4.0312,2.1966,0;4.3402,3.1476,0;2.4381,3.7657,0;2.1291,2.8147,0;8.9763,-.199,0;10.2734,1.1491,0;

Duplicates DB04285

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04285.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04285.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04285.sdf

Formula	C₃₁H₂₅F₂N₄O₃PS
MW	602.6
InChIKey	GBLDYRVJENYQNH-ZEAXPUFNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	72
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	7.92
logP	7.3578
PSA	139.18
MR	160.796
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.39945
PM7_Total_Energy_ev	-7059.22231
PM7_Electronic_Energy_ev	-67638.8456
PM7_Dipole_Debye	6.67165
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.239
PM7_LUMO_Energy_ev	-1.265
PM7_COSMO_Area_square_ang	532.19
PM7_COSMO_Volue_cubic_ang	674.68
PM7_Electron_Affinity_ev	1.265
PM7_Ionization_Energy_ev	9.239
PM7_Energy_Gap_ev	7.974
PM7_Global_Hardness_ev	3.987
PM7_Global_Softness_ev	0.2508151492350138
PM7_Chemical_Potential_ev	-5.252
PM7_Electronigativity_ev	5.252
PM7_Back_Donation_Energy_ev	-0.99675
PM7_Electrophilicity_ev	3.4591803360923
OPENEYE_Name	[[4-[(~{E},2~{R})-2-(1,3-benzothiazol-2-yl)-2-(benzotriazol-1-yl)-5-phenyl-pent-4-enyl]phenyl]-difluoro-methyl]phosphonic acid
SMILES	c1ccc(cc1)C=CCC(c2nc3ccccc3s2)(Cc4ccc(cc4)C(F)(F)P(=O)(O)O)n5c6ccccc6nn5
Canonical_SMILES	OP(=O)(C(c1ccc(cc1)C[C@@](n1nnc2c1cccc2)(c1nc2c(s1)cccc2)C/C=C/c1ccccc1)(F)F)O
InChI	1/C31H25F2N4O3PS/c32-31(33,41(38,39)40)24-18-16-23(17-19-24)21-30(20-8-11-22-9-2-1-3-10-22,29-34-26-13-5-7-15-28(26)42-29)37-27-14-6-4-12-25(27)35-36-37/h1-19H,20-21H2,(H2,38,39,40)/f/h38-39H
InChI_3D	1S/C31H25F2N4O3PS/c32-31(33,41(38,39)40)24-18-16-23(17-19-24)21-30(20-8-11-22-9-2-1-3-10-22,29-34-26-13-5-7-15-28(26)42-29)37-27-14-6-4-12-25(27)35-36-37/h1-19H,20-21H2,(H2,38,39,40)/b11-8+/t30-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,27,8,9,26,14,15,16,17,10,11,12,13,29,28,18,19,20,21,22,23,24,25,31,30,39,40,32,33,34,35,36,37,38,41,42/E:(2,3)(9,10)(16,17)(18,19)(32,33)(38,39,40)/F:1,2,3,4,5,6,7,27,8,9,26,14,15,16,17,10,11,12,13,29,28,18,19,20,21,22,23,24,25,31,30,39,40,32,33,34,35,37,38,36,41,42/E:(2,3)(9,10)(16,17)(18,19)(32,33)(38,39)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFPSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;s2;d3;;;d10;s11;s4;s5;s6;s7;d8s9;s10d11;s12d13;d14;d15;d16s21;d17s22;;s18;w26;s19;s27;s20;s25s28s29;s22d25;s21;d33;s23s31s34;;;;s30;s30;s30d36s37s38;s24s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s26;s27;s28;s28;s29;s29;s37;s38;/rC:-1.7384,5.5077,0;-1.5333,4.529,0;-.9971,6.179,0;;4.0816,7.2123,0;0,1.0058,0;5.0382,6.9014,0;-.5773,4.2183,0;-.0411,5.8684,0;5.878,3.0343,0;5.3418,1.3842,0;6.834,2.7237,0;6.2978,1.0736,0;.868,-.4979,0;3.3399,6.5407,0;.868,1.5137,0;5.253,5.9189,0;.1736,4.8864,0;5.1367,2.363,0;7.0487,1.7417,0;1.736,-.0013,0;3.5439,5.5617,0;1.736,1.0058,0;4.5016,5.2504,0;3.5437,3.9322,0;1.1247,4.5774,0;1.3325,3.5992,0;4.1857,2.6721,0;2.2836,3.2902,0;7.9998,1.4327,0;3.2346,2.9811,0;2.9518,4.747,0;2.6938,-.3126,0;3.2858,.5022,0;2.6938,1.3168,0;9.2599,2.0747,0;8.6418,.1726,0;9.9018,.8146,0;8.3088,2.3837,0;7.6907,.4816,0;8.9508,1.1236,0;4.5014,4.2434,0;-2.2139,5.6623,0;-1.9054,4.195,0;-1.1018,6.668,0;-.4327,-.2506,0;3.977,7.7013,0;-.4337,1.2545,0;5.4088,7.2371,0;-.4748,3.7289,0;.3295,6.204,0;5.7733,3.5232,0;4.9697,1.0502,0;7.2046,3.0593,0;6.4003,.5842,0;.8677,-.9979,0;2.8645,6.6955,0;.868,2.0137,0;5.7285,5.7644,0;1.4963,4.9119,0;.961,3.2647,0;4.0312,2.1966,0;4.3402,3.1476,0;2.4381,3.7657,0;2.1291,2.8147,0;8.9763,-.199,0;10.2734,1.1491,0;
Duplicates	DB04285
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04285.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04285.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04285.sdf