CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11762 (9466)

Formula C₁₅H₂₀ClNO₄

MW 313.78

InChIKey NGWSFRIPKNWYAO-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.6

logP 1.4616

PSA 75.63

MR 81.6385

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.84102

PM7_Total_Energy_ev -3746.51018

PM7_Electronic_Energy_ev -27954.91895

PM7_Dipole_Debye 6.2075

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.143

PM7_LUMO_Energy_ev -0.024

PM7_COSMO_Area_square_ang 308.91

PM7_COSMO_Volue_cubic_ang 365.86

PM7_Electron_Affinity_ev 0.024

PM7_Ionization_Energy_ev 10.143

PM7_Energy_Gap_ev 10.119

PM7_Global_Hardness_ev 5.0595

PM7_Global_Softness_ev 0.19764798893171262

PM7_Chemical_Potential_ev -5.0835

PM7_Electronigativity_ev 5.0835

PM7_Back_Donation_Energy_ev -1.264875

PM7_Electrophilicity_ev 2.5538069226208124

OPENEYE_Name (1~{R},4~{R},5~{S})-4-(2-chloroethyl)-1-[(~{S})-[(1~{S})-cyclohex-2-en-1-yl]-hydroxy-methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione

SMILES C1=CC(CCC1)C(C23C(=O)OC2(C(C(=O)N3)CCCl)C)O

Canonical_SMILES ClCC[C@H]1C(=O)N[C@@]2([C@@]1(C)OC2=O)[C@H]([C@H]1CCCC=C1)O

InChI 1/C15H20ClNO4/c1-14-10(7-8-16)12(19)17-15(14,13(20)21-14)11(18)9-5-3-2-4-6-9/h3,5,9-11,18H,2,4,6-8H2,1H3,(H,17,19)/f/h17H

InChI_3D 1S/C15H20ClNO4/c1-14-10(7-8-16)12(19)17-15(14,13(20)21-14)11(18)9-5-3-2-4-6-9/h3,5,9-11,18H,2,4,6-8H2,1H3,(H,17,19)/t9-,10+,11+,14+,15+/m1/s1

AuxInfo 1/1/N:12,5,1,6,2,7,13,14,8,9,15,3,4,11,10,21,16,20,17,18,19/F:m/rA:41cCCCCCCCCCCCCCCCNOOOOClHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s5;s6;s2s7;s3;s4;s9s10;s11;s9;s13;s8s10;s3s10;d3;d4;s4s11;s15;s14;s1;s2;s5;s5;s6;s6;s7;s7;s8;s9;s12;s12;s12;s13;s13;s14;s14;s15;s16;s20;/rC:-3.7902,4.285,0;-3.0361,3.6281,0;;-2.5392,.5002,0;-3.6041,5.2675,0;-2.6542,5.5966,0;-1.8905,4.9431,0;-2.0863,3.9572,0;-.5881,-.8091,0;-1.5391,.5002,0;-1.5392,-.4999,0;-1.8131,-2.2283,0;.9273,-1.6844,0;1.7932,-2.1846,0;-1.8127,2.2287,0;-.5878,.8091,0;1,-.0001,0;-3.2463,1.2073,0;-2.5392,-.4999,0;-.825,2.385,0;2.6591,-2.6847,0;-4.2626,4.1213,0;-3.1313,3.1373,0;-3.6837,5.7612,0;-4.104,5.2744,0;-2.2675,5.9135,0;-2.8983,6.0329,0;-1.4238,4.7638,0;-1.6347,5.3726,0;-1.5864,3.9474,0;-.7915,-1.2658,0;-1.3193,-2.3066,0;-2.3069,-2.1501,0;-1.8914,-2.7222,0;.6772,-2.1174,0;1.1774,-1.2514,0;2.0433,-1.7516,0;1.5431,-2.6175,0;-2.3066,2.1505,0;-.4332,1.2846,0;-.6458,2.8518,0;

Duplicates DB11762

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11762.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11762.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11762.sdf

Formula	C₁₅H₂₀ClNO₄
MW	313.78
InChIKey	NGWSFRIPKNWYAO-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.6
logP	1.4616
PSA	75.63
MR	81.6385
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.84102
PM7_Total_Energy_ev	-3746.51018
PM7_Electronic_Energy_ev	-27954.91895
PM7_Dipole_Debye	6.2075
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.143
PM7_LUMO_Energy_ev	-0.024
PM7_COSMO_Area_square_ang	308.91
PM7_COSMO_Volue_cubic_ang	365.86
PM7_Electron_Affinity_ev	0.024
PM7_Ionization_Energy_ev	10.143
PM7_Energy_Gap_ev	10.119
PM7_Global_Hardness_ev	5.0595
PM7_Global_Softness_ev	0.19764798893171262
PM7_Chemical_Potential_ev	-5.0835
PM7_Electronigativity_ev	5.0835
PM7_Back_Donation_Energy_ev	-1.264875
PM7_Electrophilicity_ev	2.5538069226208124
OPENEYE_Name	(1~{R},4~{R},5~{S})-4-(2-chloroethyl)-1-[(~{S})-[(1~{S})-cyclohex-2-en-1-yl]-hydroxy-methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILES	C1=CC(CCC1)C(C23C(=O)OC2(C(C(=O)N3)CCCl)C)O
Canonical_SMILES	ClCC[C@H]1C(=O)N[C@@]2([C@@]1(C)OC2=O)[C@H]([C@H]1CCCC=C1)O
InChI	1/C15H20ClNO4/c1-14-10(7-8-16)12(19)17-15(14,13(20)21-14)11(18)9-5-3-2-4-6-9/h3,5,9-11,18H,2,4,6-8H2,1H3,(H,17,19)/f/h17H
InChI_3D	1S/C15H20ClNO4/c1-14-10(7-8-16)12(19)17-15(14,13(20)21-14)11(18)9-5-3-2-4-6-9/h3,5,9-11,18H,2,4,6-8H2,1H3,(H,17,19)/t9-,10+,11+,14+,15+/m1/s1
AuxInfo	1/1/N:12,5,1,6,2,7,13,14,8,9,15,3,4,11,10,21,16,20,17,18,19/F:m/rA:41cCCCCCCCCCCCCCCCNOOOOClHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s5;s6;s2s7;s3;s4;s9s10;s11;s9;s13;s8s10;s3s10;d3;d4;s4s11;s15;s14;s1;s2;s5;s5;s6;s6;s7;s7;s8;s9;s12;s12;s12;s13;s13;s14;s14;s15;s16;s20;/rC:-3.7902,4.285,0;-3.0361,3.6281,0;;-2.5392,.5002,0;-3.6041,5.2675,0;-2.6542,5.5966,0;-1.8905,4.9431,0;-2.0863,3.9572,0;-.5881,-.8091,0;-1.5391,.5002,0;-1.5392,-.4999,0;-1.8131,-2.2283,0;.9273,-1.6844,0;1.7932,-2.1846,0;-1.8127,2.2287,0;-.5878,.8091,0;1,-.0001,0;-3.2463,1.2073,0;-2.5392,-.4999,0;-.825,2.385,0;2.6591,-2.6847,0;-4.2626,4.1213,0;-3.1313,3.1373,0;-3.6837,5.7612,0;-4.104,5.2744,0;-2.2675,5.9135,0;-2.8983,6.0329,0;-1.4238,4.7638,0;-1.6347,5.3726,0;-1.5864,3.9474,0;-.7915,-1.2658,0;-1.3193,-2.3066,0;-2.3069,-2.1501,0;-1.8914,-2.7222,0;.6772,-2.1174,0;1.1774,-1.2514,0;2.0433,-1.7516,0;1.5431,-2.6175,0;-2.3066,2.1505,0;-.4332,1.2846,0;-.6458,2.8518,0;
Duplicates	DB11762
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11762.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11762.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11762.sdf