CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31628_s0_p7 (9618)

Formula C₁₉H₁₉ClFN₂O₃

MW 377.82

InChIKey WMFSSTNVXWNLKI-WBDRIWMONA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.28

logP 2.5684

PSA 54.21

MR 103.108

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.37501

PM7_Total_Energy_ev -4573.16602

PM7_Electronic_Energy_ev -38184.88575

PM7_Dipole_Debye 8.43457

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.337

PM7_LUMO_Energy_ev -4.299

PM7_COSMO_Area_square_ang 329.5

PM7_COSMO_Volue_cubic_ang 419.58

PM7_Electron_Affinity_ev 4.299

PM7_Ionization_Energy_ev 12.337

PM7_Energy_Gap_ev 8.038

PM7_Global_Hardness_ev 4.019

PM7_Global_Softness_ev 0.24881811395869619

PM7_Chemical_Potential_ev -8.318

PM7_Electronigativity_ev 8.318

PM7_Back_Donation_Energy_ev -1.00475

PM7_Electrophilicity_ev 8.607753670067181

OPENEYE_Name (4~{R},11~{b}~{R})-10-chloro-11~{b}-(2-fluorophenyl)-7-(2-hydroxyethyl)-2,3,4,5-tetrahydrooxazolo[3,2-d][1,4]benzodiazepin-4-ium-6-one

SMILES c1ccc(c(c1)C23c4cc(ccc4N(C(=O)C[NH+]2CCO3)CCO)Cl)F

Canonical_SMILES OCCN1C(=O)C[N@@H+]2[C@](c3c1ccc(c3)Cl)(OCC2)c1ccccc1F

InChI 1/C19H18ClFN2O3/c20-13-5-6-17-15(11-13)19(14-3-1-2-4-16(14)21)22(8-10-26-19)12-18(25)23(17)7-9-24/h1-6,11,24H,7-10,12H2/p+1/fC19H19ClFN2O3/h22H/q+1

InChI_3D 1S/C19H18ClFN2O3/c20-13-5-6-17-15(11-13)19(14-3-1-2-4-16(14)21)22(8-10-26-19)12-18(25)23(17)7-9-24/h1-6,11,24H,7-10,12H2/p+1/t19-/m0/s1

AuxInfo 1/1/N:1,2,3,5,6,4,18,15,19,16,7,14,12,8,9,11,10,13,17,26,25,21,20,24,22,23/F:m/rA:45cCCCCCCCCCCCCCCCCCCCNN+OOOFClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d9;d5s8;s6d7;;s13;;s15;s8s9;;s18;s10s13s18;s14s15s17;d13;s16s17;s19;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s18;s18;s19;s19;s24;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.149,3.9173,0;-.8675,1.5027,0;-.9509,3.3198,0;.084,1.9309,0;.8675,1.5027,0;.8859,2.5283,0;.7694,3.5215,0;0,2.0104,0;-.8344,2.3266,0;2.4675,4.1244,0;3.0034,3.2801,0;3.2868,1.5418,0;2.721,.7172,0;1.735,2.0001,0;1.1388,5.1742,0;.8042,6.1166,0;1.4733,4.2318,0;2.6774,2.3347,0;2.9957,4.9735,0;1.762,1.0005,0;.4697,7.059,0;0,3.0104,0;-1.6363,1.7292,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-.2072,4.4139,0;-1.3012,1.7514,0;-1.41,3.5177,0;.1422,1.4343,0;3.4279,3.016,0;3.3553,3.6352,0;3.6672,1.2174,0;3.6492,1.8863,0;2.53,.2552,0;3.1606,.479,0;.6676,5.0069,0;1.6099,5.3415,0;1.2754,6.2839,0;.333,5.9493,0;.7941,7.4394,0;2.3222,2.6866,0;

Duplicates ChEBI31628_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31628_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31628_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31628_s0_p7.sdf

Formula	C₁₉H₁₉ClFN₂O₃
MW	377.82
InChIKey	WMFSSTNVXWNLKI-WBDRIWMONA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.28
logP	2.5684
PSA	54.21
MR	103.108
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.37501
PM7_Total_Energy_ev	-4573.16602
PM7_Electronic_Energy_ev	-38184.88575
PM7_Dipole_Debye	8.43457
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.337
PM7_LUMO_Energy_ev	-4.299
PM7_COSMO_Area_square_ang	329.5
PM7_COSMO_Volue_cubic_ang	419.58
PM7_Electron_Affinity_ev	4.299
PM7_Ionization_Energy_ev	12.337
PM7_Energy_Gap_ev	8.038
PM7_Global_Hardness_ev	4.019
PM7_Global_Softness_ev	0.24881811395869619
PM7_Chemical_Potential_ev	-8.318
PM7_Electronigativity_ev	8.318
PM7_Back_Donation_Energy_ev	-1.00475
PM7_Electrophilicity_ev	8.607753670067181
OPENEYE_Name	(4~{R},11~{b}~{R})-10-chloro-11~{b}-(2-fluorophenyl)-7-(2-hydroxyethyl)-2,3,4,5-tetrahydrooxazolo[3,2-d][1,4]benzodiazepin-4-ium-6-one
SMILES	c1ccc(c(c1)C23c4cc(ccc4N(C(=O)C[NH+]2CCO3)CCO)Cl)F
Canonical_SMILES	OCCN1C(=O)C[N@@H+]2[C@](c3c1ccc(c3)Cl)(OCC2)c1ccccc1F
InChI	1/C19H18ClFN2O3/c20-13-5-6-17-15(11-13)19(14-3-1-2-4-16(14)21)22(8-10-26-19)12-18(25)23(17)7-9-24/h1-6,11,24H,7-10,12H2/p+1/fC19H19ClFN2O3/h22H/q+1
InChI_3D	1S/C19H18ClFN2O3/c20-13-5-6-17-15(11-13)19(14-3-1-2-4-16(14)21)22(8-10-26-19)12-18(25)23(17)7-9-24/h1-6,11,24H,7-10,12H2/p+1/t19-/m0/s1
AuxInfo	1/1/N:1,2,3,5,6,4,18,15,19,16,7,14,12,8,9,11,10,13,17,26,25,21,20,24,22,23/F:m/rA:45cCCCCCCCCCCCCCCCCCCCNN+OOOFClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d9;d5s8;s6d7;;s13;;s15;s8s9;;s18;s10s13s18;s14s15s17;d13;s16s17;s19;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s18;s18;s19;s19;s24;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.149,3.9173,0;-.8675,1.5027,0;-.9509,3.3198,0;.084,1.9309,0;.8675,1.5027,0;.8859,2.5283,0;.7694,3.5215,0;0,2.0104,0;-.8344,2.3266,0;2.4675,4.1244,0;3.0034,3.2801,0;3.2868,1.5418,0;2.721,.7172,0;1.735,2.0001,0;1.1388,5.1742,0;.8042,6.1166,0;1.4733,4.2318,0;2.6774,2.3347,0;2.9957,4.9735,0;1.762,1.0005,0;.4697,7.059,0;0,3.0104,0;-1.6363,1.7292,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-.2072,4.4139,0;-1.3012,1.7514,0;-1.41,3.5177,0;.1422,1.4343,0;3.4279,3.016,0;3.3553,3.6352,0;3.6672,1.2174,0;3.6492,1.8863,0;2.53,.2552,0;3.1606,.479,0;.6676,5.0069,0;1.6099,5.3415,0;1.2754,6.2839,0;.333,5.9493,0;.7941,7.4394,0;2.3222,2.6866,0;
Duplicates	ChEBI31628_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31628_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31628_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31628_s0_p7.sdf