CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15157_p7 (12274)

Formula C₂₂H₁₉ClF₃NO₅

MW 469.85

InChIKey MRPGRAKIAJJGMM-GJGPHRSHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.78

logP 4.4755

PSA 95.34

MR 117.801

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -268.13951

PM7_Total_Energy_ev -6283.55603

PM7_Electronic_Energy_ev -50802.76012

PM7_Dipole_Debye 22.23296

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.375

PM7_LUMO_Energy_ev -1.605

PM7_COSMO_Area_square_ang 399.14

PM7_COSMO_Volue_cubic_ang 499.98

PM7_Electron_Affinity_ev 1.605

PM7_Ionization_Energy_ev 7.375

PM7_Energy_Gap_ev 5.77

PM7_Global_Hardness_ev 2.885

PM7_Global_Softness_ev 0.3466204506065858

PM7_Chemical_Potential_ev -4.49

PM7_Electronigativity_ev 4.49

PM7_Back_Donation_Energy_ev -0.72125

PM7_Electrophilicity_ev 3.493951473136915

OPENEYE_Name 2-[2-chloro-4-(trifluoromethyl)phenyl]-7-hydroxy-8-[(1~{S},2~{R},3~{S})-2-(hydroxymethyl)-1-methyl-pyrrolidin-1-ium-3-yl]-4-oxo-chromen-5-olate

SMILES c1cc(cc(c1c2cc(=O)c3c(o2)c(c(cc3[O-])O)C4CC[NH+](C4CO)C)Cl)C(F)(F)F

Canonical_SMILES OC[C@@H]1[N@@H+](C)CC[C@H]1c1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1Cl)C(F)(F)F)O

InChI 1/C22H19ClF3NO5/c1-27-5-4-12(14(27)9-28)19-15(29)7-16(30)20-17(31)8-18(32-21(19)20)11-3-2-10(6-13(11)23)22(24,25)26/h2-3,6-8,12,14,28-30H,4-5,9H2,1H3/f/h30h,27H

InChI_3D 1S/C22H19ClF3NO5/c1-27-5-4-12(14(27)9-28)19-15(29)7-16(30)20-17(31)8-18(32-21(19)20)11-3-2-10(6-13(11)23)22(24,25)26/h2-3,6-8,12,14,28-30H,4-5,9H2,1H3/p+1/t12-,14+/m1/s1

AuxInfo 1/1/N:20,2,1,16,17,3,4,13,21,8,5,18,12,19,11,10,15,14,7,6,9,22,32,29,30,31,23,28,27,26,24,25/E:(24,25,26)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCCN+OOO-OOFFFClHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;s2d3;d6s7;d4s6;s4d7;s3d5;;s5d13;s6s13;;s16;s7s16;s18;;s19;s8;s17s19s20;d15;s9s14;s10;s11;s21;s22;s22;s22;s12;s1;s2;s3;s4;s13;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s27;s28;s23;/rC:-2.5354,-.3881,0;-3.3455,.1983,0;-4.3668,-1.2044,0;1.5215,-3.3368,0;-2.6415,-1.3876,0;-.2051,-3.1558,0;.8172,-1.7403,0;-4.2607,-.2049,0;-.1008,-2.1543,0;.606,-3.7408,0;1.627,-2.3367,0;-3.5578,-1.8009,0;-1.9358,-2.9755,0;-1.8314,-1.9739,0;-1.1196,-3.564,0;;-.3065,.9518,0;1.0015,0,0;1.3133,.9518,0;-.673,2.8406,0;2.1899,2.4664,0;-5.0682,.385,0;.5008,1.5426,0;-1.2218,-4.5588,0;-.9107,-1.5608,0;.5015,-4.7353,0;2.542,-1.9331,0;2.6908,3.3319,0;-5.658,-.4226,0;-4.4784,1.1925,0;-5.8757,.9748,0;-3.6634,-2.7953,0;-2.0787,-.1845,0;-3.2927,.6955,0;-4.8244,-1.406,0;1.9254,-3.6315,0;-2.3921,-3.1799,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.4904,-.1047,0;1.7697,.7476,0;-1.0438,2.5052,0;-.3021,3.1759,0;-1.0084,3.2114,0;1.7572,2.7169,0;2.6227,2.216,0;2.9455,-2.2284,0;2.4413,3.7652,0;.835,1.9145,0;

Duplicates DB15157_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15157_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15157_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15157_p7.sdf

Formula	C₂₂H₁₉ClF₃NO₅
MW	469.85
InChIKey	MRPGRAKIAJJGMM-GJGPHRSHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.78
logP	4.4755
PSA	95.34
MR	117.801
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-268.13951
PM7_Total_Energy_ev	-6283.55603
PM7_Electronic_Energy_ev	-50802.76012
PM7_Dipole_Debye	22.23296
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.375
PM7_LUMO_Energy_ev	-1.605
PM7_COSMO_Area_square_ang	399.14
PM7_COSMO_Volue_cubic_ang	499.98
PM7_Electron_Affinity_ev	1.605
PM7_Ionization_Energy_ev	7.375
PM7_Energy_Gap_ev	5.77
PM7_Global_Hardness_ev	2.885
PM7_Global_Softness_ev	0.3466204506065858
PM7_Chemical_Potential_ev	-4.49
PM7_Electronigativity_ev	4.49
PM7_Back_Donation_Energy_ev	-0.72125
PM7_Electrophilicity_ev	3.493951473136915
OPENEYE_Name	2-[2-chloro-4-(trifluoromethyl)phenyl]-7-hydroxy-8-[(1~{S},2~{R},3~{S})-2-(hydroxymethyl)-1-methyl-pyrrolidin-1-ium-3-yl]-4-oxo-chromen-5-olate
SMILES	c1cc(cc(c1c2cc(=O)c3c(o2)c(c(cc3[O-])O)C4CC[NH+](C4CO)C)Cl)C(F)(F)F
Canonical_SMILES	OC[C@@H]1[N@@H+](C)CC[C@H]1c1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1Cl)C(F)(F)F)O
InChI	1/C22H19ClF3NO5/c1-27-5-4-12(14(27)9-28)19-15(29)7-16(30)20-17(31)8-18(32-21(19)20)11-3-2-10(6-13(11)23)22(24,25)26/h2-3,6-8,12,14,28-30H,4-5,9H2,1H3/f/h30h,27H
InChI_3D	1S/C22H19ClF3NO5/c1-27-5-4-12(14(27)9-28)19-15(29)7-16(30)20-17(31)8-18(32-21(19)20)11-3-2-10(6-13(11)23)22(24,25)26/h2-3,6-8,12,14,28-30H,4-5,9H2,1H3/p+1/t12-,14+/m1/s1
AuxInfo	1/1/N:20,2,1,16,17,3,4,13,21,8,5,18,12,19,11,10,15,14,7,6,9,22,32,29,30,31,23,28,27,26,24,25/E:(24,25,26)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCCN+OOO-OOFFFClHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;s2d3;d6s7;d4s6;s4d7;s3d5;;s5d13;s6s13;;s16;s7s16;s18;;s19;s8;s17s19s20;d15;s9s14;s10;s11;s21;s22;s22;s22;s12;s1;s2;s3;s4;s13;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s27;s28;s23;/rC:-2.5354,-.3881,0;-3.3455,.1983,0;-4.3668,-1.2044,0;1.5215,-3.3368,0;-2.6415,-1.3876,0;-.2051,-3.1558,0;.8172,-1.7403,0;-4.2607,-.2049,0;-.1008,-2.1543,0;.606,-3.7408,0;1.627,-2.3367,0;-3.5578,-1.8009,0;-1.9358,-2.9755,0;-1.8314,-1.9739,0;-1.1196,-3.564,0;;-.3065,.9518,0;1.0015,0,0;1.3133,.9518,0;-.673,2.8406,0;2.1899,2.4664,0;-5.0682,.385,0;.5008,1.5426,0;-1.2218,-4.5588,0;-.9107,-1.5608,0;.5015,-4.7353,0;2.542,-1.9331,0;2.6908,3.3319,0;-5.658,-.4226,0;-4.4784,1.1925,0;-5.8757,.9748,0;-3.6634,-2.7953,0;-2.0787,-.1845,0;-3.2927,.6955,0;-4.8244,-1.406,0;1.9254,-3.6315,0;-2.3921,-3.1799,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.4904,-.1047,0;1.7697,.7476,0;-1.0438,2.5052,0;-.3021,3.1759,0;-1.0084,3.2114,0;1.7572,2.7169,0;2.6227,2.216,0;2.9455,-2.2284,0;2.4413,3.7652,0;.835,1.9145,0;
Duplicates	DB15157_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15157_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15157_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15157_p7.sdf