CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12800_t0 (10578)

Formula C₃₀H₃₀Cl₂F₂N₂O₈S

MW 687.54

InChIKey VCFBPAOSTLMYIV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 45

Number_Rings 5

Number_Bonds 80

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 10

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 6.53

logP 7.1528

PSA 132.01

MR 168.531

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -285.88038

PM7_Total_Energy_ev -8462.51249

PM7_Electronic_Energy_ev -84388.25661

PM7_Dipole_Debye 8.19226

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.44

PM7_LUMO_Energy_ev -1.339

PM7_COSMO_Area_square_ang 583.43

PM7_COSMO_Volue_cubic_ang 755.89

PM7_Electron_Affinity_ev 1.339

PM7_Ionization_Energy_ev 9.44

PM7_Energy_Gap_ev 8.101

PM7_Global_Hardness_ev 4.0505

PM7_Global_Softness_ev 0.2468831008517467

PM7_Chemical_Potential_ev -5.3895

PM7_Electronigativity_ev 5.3895

PM7_Back_Donation_Energy_ev -1.012625

PM7_Electrophilicity_ev 3.585570948031107

OPENEYE_Name [(1~{S})-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxido-pyridin-1-ium-4-yl)ethyl] 3-(cyclopropylmethoxy)-4-(methanesulfonamido)benzoate

SMILES c1cc(c(cc1C(=O)OC(c2ccc(c(c2)OCC3CC3)OC(F)F)Cc4c(c[n+](cc4Cl)[O-])Cl)OCC5CC5)NS(=O)(=O)C

Canonical_SMILES ON1CC(Cl)C(C(C1)Cl)C[C@@H](c1ccc(c(c1)OCC1CC1)OC(F)F)OC(=O)c1ccc(c(c1)OCC1CC1)NS(=O)(=O)C

InChI 1/C30H30Cl2F2N2O8S/c1-45(39,40)35-24-8-6-20(11-27(24)41-15-17-2-3-17)29(37)43-26(12-21-22(31)13-36(38)14-23(21)32)19-7-9-25(44-30(33)34)28(10-19)42-16-18-4-5-18/h6-11,13-14,17-18,26,30,35H,2-5,12,15-16H2,1H3

InChI_3D 1S/C30H36Cl2F2N2O8S/c1-45(39,40)35-24-8-6-20(11-27(24)41-15-17-2-3-17)29(37)43-26(12-21-22(31)13-36(38)14-23(21)32)19-7-9-25(44-30(33)34)28(10-19)42-16-18-4-5-18/h6-11,17-18,21-23,26,30,35,38H,2-5,12-16H2,1H3/t21?,22?,23?,26-/m0/s1

AuxInfo 1/0/N:25,19,20,21,22,1,2,3,4,6,5,26,7,8,27,28,23,24,10,9,11,16,17,12,13,29,14,15,18,30,44,45,41,42,32,31,34,33,35,36,37,38,40,39,43/E:(2,3)(4,5)(13,14)(22,23)(31,32)(33,34)(39,40)/CRV:36.5,45.6/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NO-OOOOOOOFFSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s1d5;s2d6;;s3;s4;s5d12;s6d13;d7s11;s8d11;s9;;s19;;s21;s19s20;s21s22;;s11;s23;s24;s10s26;;s7d8;s12;s31;d18;;;s14s27;s15s28;s13s30;s18s29;s30;s30;s25s32d35d36;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s32;/rC:-3.0013,-2.7493,0;.8653,-4.2513,0;-4.0013,-2.7537,0;.8697,-5.2513,0;-3.0039,-1.0142,0;-.8698,-4.2539,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5,-1.884,0;0,-3.75,0;;-4.5052,-1.8839,0;-.0001,-5.7552,0;-4.009,-1.0097,0;-.8743,-5.259,0;-.8675,.4975,0;.8675,.4975,0;-1.5,-1.884,0;-3.9067,2.8826,0;-2.9676,3.2263,0;-2.7219,-8.6864,0;-2.0782,-9.4517,0;-3.1387,2.2392,0;-1.7356,-8.5103,0;-7.2475,-3.628,0;0,-1.75,0;-4.0115,.7223,0;-1.7381,-6.7603,0;0,-2.75,0;.8725,-7.2513,0;0,2.0104,0;-6.2551,-1.8916,0;0,3.0104,0;-1,-1.0179,0;-7.6195,-2.2636,0;-5.8831,-3.256,0;-4.5103,-.1444,0;-1.7396,-5.7603,0;.0043,-6.7551,0;-1,-2.75,0;.3763,-8.1195,0;1.7407,-7.7475,0;-6.7513,-2.7598,0;-1.7328,-.0038,0;1.7328,-.0038,0;-2.7506,-3.1819,0;1.298,-4.0006,0;-4.25,-3.1874,0;1.3034,-5.5,0;-2.7532,-.5815,0;-1.3024,-4.0032,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.1573,3.3152,0;-4.2893,2.5608,0;-2.4676,3.2276,0;-3.0555,3.7185,0;-3.1545,-8.937,0;-2.8937,-8.2168,0;-1.6451,-9.7016,0;-2.3994,-9.835,0;-2.6685,2.0692,0;-1.2431,-8.5967,0;-6.8134,-3.8761,0;-7.6816,-3.3799,0;-7.4956,-4.0621,0;.5,-1.75,0;-.5,-1.75,0;-4.4449,.9717,0;-3.5781,.473,0;-2.2381,-6.761,0;-1.2381,-6.7595,0;.5,-2.75,0;1.1206,-6.8172,0;-6.507,-1.4596,0;

Duplicates DB12800_t0;DB12800_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12800_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12800_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12800_t0.sdf

Formula	C₃₀H₃₀Cl₂F₂N₂O₈S
MW	687.54
InChIKey	VCFBPAOSTLMYIV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	45
Number_Rings	5
Number_Bonds	80
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	10
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	6.53
logP	7.1528
PSA	132.01
MR	168.531
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-285.88038
PM7_Total_Energy_ev	-8462.51249
PM7_Electronic_Energy_ev	-84388.25661
PM7_Dipole_Debye	8.19226
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.44
PM7_LUMO_Energy_ev	-1.339
PM7_COSMO_Area_square_ang	583.43
PM7_COSMO_Volue_cubic_ang	755.89
PM7_Electron_Affinity_ev	1.339
PM7_Ionization_Energy_ev	9.44
PM7_Energy_Gap_ev	8.101
PM7_Global_Hardness_ev	4.0505
PM7_Global_Softness_ev	0.2468831008517467
PM7_Chemical_Potential_ev	-5.3895
PM7_Electronigativity_ev	5.3895
PM7_Back_Donation_Energy_ev	-1.012625
PM7_Electrophilicity_ev	3.585570948031107
OPENEYE_Name	[(1~{S})-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxido-pyridin-1-ium-4-yl)ethyl] 3-(cyclopropylmethoxy)-4-(methanesulfonamido)benzoate
SMILES	c1cc(c(cc1C(=O)OC(c2ccc(c(c2)OCC3CC3)OC(F)F)Cc4c(c[n+](cc4Cl)[O-])Cl)OCC5CC5)NS(=O)(=O)C
Canonical_SMILES	ON1CC(Cl)C(C(C1)Cl)C[C@@H](c1ccc(c(c1)OCC1CC1)OC(F)F)OC(=O)c1ccc(c(c1)OCC1CC1)NS(=O)(=O)C
InChI	1/C30H30Cl2F2N2O8S/c1-45(39,40)35-24-8-6-20(11-27(24)41-15-17-2-3-17)29(37)43-26(12-21-22(31)13-36(38)14-23(21)32)19-7-9-25(44-30(33)34)28(10-19)42-16-18-4-5-18/h6-11,13-14,17-18,26,30,35H,2-5,12,15-16H2,1H3
InChI_3D	1S/C30H36Cl2F2N2O8S/c1-45(39,40)35-24-8-6-20(11-27(24)41-15-17-2-3-17)29(37)43-26(12-21-22(31)13-36(38)14-23(21)32)19-7-9-25(44-30(33)34)28(10-19)42-16-18-4-5-18/h6-11,17-18,21-23,26,30,35,38H,2-5,12-16H2,1H3/t21?,22?,23?,26-/m0/s1
AuxInfo	1/0/N:25,19,20,21,22,1,2,3,4,6,5,26,7,8,27,28,23,24,10,9,11,16,17,12,13,29,14,15,18,30,44,45,41,42,32,31,34,33,35,36,37,38,40,39,43/E:(2,3)(4,5)(13,14)(22,23)(31,32)(33,34)(39,40)/CRV:36.5,45.6/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NO-OOOOOOOFFSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s1d5;s2d6;;s3;s4;s5d12;s6d13;d7s11;s8d11;s9;;s19;;s21;s19s20;s21s22;;s11;s23;s24;s10s26;;s7d8;s12;s31;d18;;;s14s27;s15s28;s13s30;s18s29;s30;s30;s25s32d35d36;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s32;/rC:-3.0013,-2.7493,0;.8653,-4.2513,0;-4.0013,-2.7537,0;.8697,-5.2513,0;-3.0039,-1.0142,0;-.8698,-4.2539,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5,-1.884,0;0,-3.75,0;;-4.5052,-1.8839,0;-.0001,-5.7552,0;-4.009,-1.0097,0;-.8743,-5.259,0;-.8675,.4975,0;.8675,.4975,0;-1.5,-1.884,0;-3.9067,2.8826,0;-2.9676,3.2263,0;-2.7219,-8.6864,0;-2.0782,-9.4517,0;-3.1387,2.2392,0;-1.7356,-8.5103,0;-7.2475,-3.628,0;0,-1.75,0;-4.0115,.7223,0;-1.7381,-6.7603,0;0,-2.75,0;.8725,-7.2513,0;0,2.0104,0;-6.2551,-1.8916,0;0,3.0104,0;-1,-1.0179,0;-7.6195,-2.2636,0;-5.8831,-3.256,0;-4.5103,-.1444,0;-1.7396,-5.7603,0;.0043,-6.7551,0;-1,-2.75,0;.3763,-8.1195,0;1.7407,-7.7475,0;-6.7513,-2.7598,0;-1.7328,-.0038,0;1.7328,-.0038,0;-2.7506,-3.1819,0;1.298,-4.0006,0;-4.25,-3.1874,0;1.3034,-5.5,0;-2.7532,-.5815,0;-1.3024,-4.0032,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.1573,3.3152,0;-4.2893,2.5608,0;-2.4676,3.2276,0;-3.0555,3.7185,0;-3.1545,-8.937,0;-2.8937,-8.2168,0;-1.6451,-9.7016,0;-2.3994,-9.835,0;-2.6685,2.0692,0;-1.2431,-8.5967,0;-6.8134,-3.8761,0;-7.6816,-3.3799,0;-7.4956,-4.0621,0;.5,-1.75,0;-.5,-1.75,0;-4.4449,.9717,0;-3.5781,.473,0;-2.2381,-6.761,0;-1.2381,-6.7595,0;.5,-2.75,0;1.1206,-6.8172,0;-6.507,-1.4596,0;
Duplicates	DB12800_t0;DB12800_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12800_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12800_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12800_t0.sdf