CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38630 (12423)

Formula C₂₂H₁₇ClF₃N₃O₇

MW 527.84

InChIKey VBCVPMMZEGZULK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 10

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 6.1

logP 3.4668

PSA 106.97

MR 124.902

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -334.23752

PM7_Total_Energy_ev -7219.96514

PM7_Electronic_Energy_ev -60000.77593

PM7_Dipole_Debye 3.76258

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.189

PM7_LUMO_Energy_ev -1.268

PM7_COSMO_Area_square_ang 451.07

PM7_COSMO_Volue_cubic_ang 540.22

PM7_Electron_Affinity_ev 1.268

PM7_Ionization_Energy_ev 9.189

PM7_Energy_Gap_ev 7.921

PM7_Global_Hardness_ev 3.9605

PM7_Global_Softness_ev 0.2524933720489837

PM7_Chemical_Potential_ev -5.2285

PM7_Electronigativity_ev 5.2285

PM7_Back_Donation_Energy_ev -0.990125

PM7_Electrophilicity_ev 3.4512324517106427

OPENEYE_Name methyl (4~{a}~{S})-7-chloro-2-[methoxycarbonyl-[4-(trifluoromethoxy)phenyl]carbamoyl]-3,5-dihydroindeno[1,2-e][1,3,4]oxadiazine-4~{a}-carboxylate

SMILES c1cc(cc2c1C3=NN(COC3(C2)C(=O)OC)C(=O)N(c4ccc(cc4)OC(F)(F)F)C(=O)OC)Cl

Canonical_SMILES COC(=O)N(C(=O)N1CO[C@@]2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F

InChI 1/C22H17ClF3N3O7/c1-33-18(30)21-10-12-9-13(23)3-8-16(12)17(21)27-28(11-35-21)19(31)29(20(32)34-2)14-4-6-15(7-5-14)36-22(24,25)26/h3-9H,10-11H2,1-2H3

InChI_3D 1S/C22H17ClF3N3O7/c1-33-18(30)21-10-12-9-13(23)3-8-16(12)17(21)27-28(11-35-21)19(31)29(20(32)34-2)14-4-6-15(7-5-14)36-22(24,25)26/h3-9H,10-11H2,1-2H3/t21-/m0/s1

AuxInfo 1/0/N:20,21,6,2,3,4,5,1,7,17,18,9,12,10,11,8,13,14,15,16,19,22,36,33,34,35,23,24,25,26,27,28,31,32,29,30/E:(4,5)(6,7)(24,25,26)/rA:53cCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOFFFClHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1;s7d8;s2d3;s4d5;s6d7;s8;;;;s9;;s13s14s17;;;;d13;s15s18s23;s10s15s16;d14;d15;d16;s18s19;s11s22;s14s20;s16s21;s22;s22;s22;s12;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s20;s20;s20;s21;s21;s21;/rC:1.2916,-1.175,0;7.1057,-3.7933,0;5.8057,-4.9423,0;7.7714,-4.5465,0;6.4714,-5.6955,0;.3065,-.9587,0;.6786,.7423,0;1.9631,-.4291,0;1.6566,.5296,0;6.1263,-3.995,0;7.4576,-5.5014,0;;2.9631,-.4326,0;3.6503,2.2391,0;5.7818,-2.2976,0;4.484,-3.4446,0;2.4666,1.122,0;4.9434,-.0258,0;3.2835,.528,0;4.8115,3.5243,0;2.8417,-2.8942,0;9.5966,-6.6138,0;3.631,-1.1862,0;4.6229,-.9863,0;5.464,-3.2457,0;2.9083,2.9095,0;6.7618,-2.0987,0;4.1662,-4.3928,0;4.2719,.7349,0;8.6165,-6.8127,0;4.6019,2.5465,0;3.8218,-2.6953,0;9.3977,-5.6338,0;9.7954,-7.5938,0;10.5766,-6.4149,0;-.9769,.2139,0;1.4445,-1.651,0;7.2639,-3.319,0;5.3156,-5.041,0;8.2611,-4.4456,0;6.3111,-6.1691,0;-.0302,-1.3284,0;.527,1.2188,0;2.1313,1.4929,0;2.8009,1.4938,0;5.2548,.3654,0;5.3829,-.2643,0;5.3004,3.4195,0;4.3226,3.6291,0;4.9163,4.0132,0;2.7423,-2.4042,0;2.9412,-3.3842,0;2.3517,-2.9936,0;

Duplicates ChEBI38630

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38630.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38630.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38630.sdf

Formula	C₂₂H₁₇ClF₃N₃O₇
MW	527.84
InChIKey	VBCVPMMZEGZULK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	10
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	6.1
logP	3.4668
PSA	106.97
MR	124.902
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-334.23752
PM7_Total_Energy_ev	-7219.96514
PM7_Electronic_Energy_ev	-60000.77593
PM7_Dipole_Debye	3.76258
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.189
PM7_LUMO_Energy_ev	-1.268
PM7_COSMO_Area_square_ang	451.07
PM7_COSMO_Volue_cubic_ang	540.22
PM7_Electron_Affinity_ev	1.268
PM7_Ionization_Energy_ev	9.189
PM7_Energy_Gap_ev	7.921
PM7_Global_Hardness_ev	3.9605
PM7_Global_Softness_ev	0.2524933720489837
PM7_Chemical_Potential_ev	-5.2285
PM7_Electronigativity_ev	5.2285
PM7_Back_Donation_Energy_ev	-0.990125
PM7_Electrophilicity_ev	3.4512324517106427
OPENEYE_Name	methyl (4~{a}~{S})-7-chloro-2-[methoxycarbonyl-[4-(trifluoromethoxy)phenyl]carbamoyl]-3,5-dihydroindeno[1,2-e][1,3,4]oxadiazine-4~{a}-carboxylate
SMILES	c1cc(cc2c1C3=NN(COC3(C2)C(=O)OC)C(=O)N(c4ccc(cc4)OC(F)(F)F)C(=O)OC)Cl
Canonical_SMILES	COC(=O)N(C(=O)N1CO[C@@]2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F
InChI	1/C22H17ClF3N3O7/c1-33-18(30)21-10-12-9-13(23)3-8-16(12)17(21)27-28(11-35-21)19(31)29(20(32)34-2)14-4-6-15(7-5-14)36-22(24,25)26/h3-9H,10-11H2,1-2H3
InChI_3D	1S/C22H17ClF3N3O7/c1-33-18(30)21-10-12-9-13(23)3-8-16(12)17(21)27-28(11-35-21)19(31)29(20(32)34-2)14-4-6-15(7-5-14)36-22(24,25)26/h3-9H,10-11H2,1-2H3/t21-/m0/s1
AuxInfo	1/0/N:20,21,6,2,3,4,5,1,7,17,18,9,12,10,11,8,13,14,15,16,19,22,36,33,34,35,23,24,25,26,27,28,31,32,29,30/E:(4,5)(6,7)(24,25,26)/rA:53cCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOFFFClHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1;s7d8;s2d3;s4d5;s6d7;s8;;;;s9;;s13s14s17;;;;d13;s15s18s23;s10s15s16;d14;d15;d16;s18s19;s11s22;s14s20;s16s21;s22;s22;s22;s12;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s20;s20;s20;s21;s21;s21;/rC:1.2916,-1.175,0;7.1057,-3.7933,0;5.8057,-4.9423,0;7.7714,-4.5465,0;6.4714,-5.6955,0;.3065,-.9587,0;.6786,.7423,0;1.9631,-.4291,0;1.6566,.5296,0;6.1263,-3.995,0;7.4576,-5.5014,0;;2.9631,-.4326,0;3.6503,2.2391,0;5.7818,-2.2976,0;4.484,-3.4446,0;2.4666,1.122,0;4.9434,-.0258,0;3.2835,.528,0;4.8115,3.5243,0;2.8417,-2.8942,0;9.5966,-6.6138,0;3.631,-1.1862,0;4.6229,-.9863,0;5.464,-3.2457,0;2.9083,2.9095,0;6.7618,-2.0987,0;4.1662,-4.3928,0;4.2719,.7349,0;8.6165,-6.8127,0;4.6019,2.5465,0;3.8218,-2.6953,0;9.3977,-5.6338,0;9.7954,-7.5938,0;10.5766,-6.4149,0;-.9769,.2139,0;1.4445,-1.651,0;7.2639,-3.319,0;5.3156,-5.041,0;8.2611,-4.4456,0;6.3111,-6.1691,0;-.0302,-1.3284,0;.527,1.2188,0;2.1313,1.4929,0;2.8009,1.4938,0;5.2548,.3654,0;5.3829,-.2643,0;5.3004,3.4195,0;4.3226,3.6291,0;4.9163,4.0132,0;2.7423,-2.4042,0;2.9412,-3.3842,0;2.3517,-2.9936,0;
Duplicates	ChEBI38630
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38630.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38630.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38630.sdf