CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07090 (6446)

Formula C₁₈H₂₃ClN₂O₂

MW 334.84

InChIKey NJNMAZNXKKBTPS-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.1

logP 3.779

PSA 49.41

MR 96.7767

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.70184

PM7_Total_Energy_ev -3752.63449

PM7_Electronic_Energy_ev -29035.83339

PM7_Dipole_Debye 4.53358

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.22

PM7_LUMO_Energy_ev -0.389

PM7_COSMO_Area_square_ang 350

PM7_COSMO_Volue_cubic_ang 401.34

PM7_Electron_Affinity_ev 0.389

PM7_Ionization_Energy_ev 9.22

PM7_Energy_Gap_ev 8.831

PM7_Global_Hardness_ev 4.4155

PM7_Global_Softness_ev 0.22647491790284227

PM7_Chemical_Potential_ev -4.8045

PM7_Electronigativity_ev 4.8045

PM7_Back_Donation_Energy_ev -1.103875

PM7_Electrophilicity_ev 2.613885205525988

OPENEYE_Name (3~{S})-~{N}-(3-chloro-2-methyl-phenyl)-1-cyclohexyl-5-oxo-pyrrolidine-3-carboxamide

SMILES c1cc(c(c(c1)Cl)C)NC(=O)C2CC(=O)N(C2)C3CCCCC3

Canonical_SMILES O=C([C@H]1CC(=O)N(C1)C1CCCCC1)Nc1cccc(c1C)Cl

InChI 1/C18H23ClN2O2/c1-12-15(19)8-5-9-16(12)20-18(23)13-10-17(22)21(11-13)14-6-3-2-4-7-14/h5,8-9,13-14H,2-4,6-7,10-11H2,1H3,(H,20,23)/f/h20H

InChI_3D 1S/C18H23ClN2O2/c1-12-15(19)8-5-9-16(12)20-18(23)13-10-17(22)21(11-13)14-6-3-2-4-7-14/h5,8-9,13-14H,2-4,6-7,10-11H2,1H3,(H,20,23)/t13-/m0/s1

AuxInfo 1/1/N:18,10,11,12,1,13,14,3,2,9,15,4,16,17,6,5,7,8,23,20,19,21,22/E:(3,4)(6,7)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s7;;s10;s10;s11;s12;;s8s9s15;s13s14;s4;s7s15s17;s5s8;d7;d8;s6;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s20;/rC:.1954,-3.1479,0;.8689,-2.4087,0;.5031,-4.1048,0;2.1548,-3.5737,0;1.8471,-2.6168,0;1.4843,-4.3226,0;-.3065,.9518,0;2.7127,-.3666,0;;-.7995,4.8281,0;-1.141,3.8882,0;.1842,5.0081,0;-.4922,3.1204,0;.833,4.2403,0;1.3133,.9518,0;1.0015,0,0;.4981,3.2926,0;3.1329,-3.7817,0;.5008,1.5426,0;3.0202,-1.3182,0;-1.2577,1.2604,0;3.383,.3755,0;1.7904,-5.2746,0;-.2932,-3.0417,0;.7159,-1.9327,0;.1663,-4.4744,0;.0518,-.4973,0;-.4893,-.1031,0;-.8017,5.3281,0;-1.2921,4.9137,0;-1.5744,4.1375,0;-1.4614,3.5044,0;.6161,5.26,0;.0106,5.477,0;-.9248,2.8698,0;-.3214,2.6505,0;1.2679,3.9935,0;1.1523,4.6251,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;.991,3.2085,0;3.2369,-3.2927,0;3.0289,-4.2708,0;3.622,-3.8857,0;3.5091,-1.4229,0;

Duplicates DB07090

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07090.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07090.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07090.sdf

Formula	C₁₈H₂₃ClN₂O₂
MW	334.84
InChIKey	NJNMAZNXKKBTPS-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.1
logP	3.779
PSA	49.41
MR	96.7767
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.70184
PM7_Total_Energy_ev	-3752.63449
PM7_Electronic_Energy_ev	-29035.83339
PM7_Dipole_Debye	4.53358
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.22
PM7_LUMO_Energy_ev	-0.389
PM7_COSMO_Area_square_ang	350
PM7_COSMO_Volue_cubic_ang	401.34
PM7_Electron_Affinity_ev	0.389
PM7_Ionization_Energy_ev	9.22
PM7_Energy_Gap_ev	8.831
PM7_Global_Hardness_ev	4.4155
PM7_Global_Softness_ev	0.22647491790284227
PM7_Chemical_Potential_ev	-4.8045
PM7_Electronigativity_ev	4.8045
PM7_Back_Donation_Energy_ev	-1.103875
PM7_Electrophilicity_ev	2.613885205525988
OPENEYE_Name	(3~{S})-~{N}-(3-chloro-2-methyl-phenyl)-1-cyclohexyl-5-oxo-pyrrolidine-3-carboxamide
SMILES	c1cc(c(c(c1)Cl)C)NC(=O)C2CC(=O)N(C2)C3CCCCC3
Canonical_SMILES	O=C([C@H]1CC(=O)N(C1)C1CCCCC1)Nc1cccc(c1C)Cl
InChI	1/C18H23ClN2O2/c1-12-15(19)8-5-9-16(12)20-18(23)13-10-17(22)21(11-13)14-6-3-2-4-7-14/h5,8-9,13-14H,2-4,6-7,10-11H2,1H3,(H,20,23)/f/h20H
InChI_3D	1S/C18H23ClN2O2/c1-12-15(19)8-5-9-16(12)20-18(23)13-10-17(22)21(11-13)14-6-3-2-4-7-14/h5,8-9,13-14H,2-4,6-7,10-11H2,1H3,(H,20,23)/t13-/m0/s1
AuxInfo	1/1/N:18,10,11,12,1,13,14,3,2,9,15,4,16,17,6,5,7,8,23,20,19,21,22/E:(3,4)(6,7)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s7;;s10;s10;s11;s12;;s8s9s15;s13s14;s4;s7s15s17;s5s8;d7;d8;s6;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s20;/rC:.1954,-3.1479,0;.8689,-2.4087,0;.5031,-4.1048,0;2.1548,-3.5737,0;1.8471,-2.6168,0;1.4843,-4.3226,0;-.3065,.9518,0;2.7127,-.3666,0;;-.7995,4.8281,0;-1.141,3.8882,0;.1842,5.0081,0;-.4922,3.1204,0;.833,4.2403,0;1.3133,.9518,0;1.0015,0,0;.4981,3.2926,0;3.1329,-3.7817,0;.5008,1.5426,0;3.0202,-1.3182,0;-1.2577,1.2604,0;3.383,.3755,0;1.7904,-5.2746,0;-.2932,-3.0417,0;.7159,-1.9327,0;.1663,-4.4744,0;.0518,-.4973,0;-.4893,-.1031,0;-.8017,5.3281,0;-1.2921,4.9137,0;-1.5744,4.1375,0;-1.4614,3.5044,0;.6161,5.26,0;.0106,5.477,0;-.9248,2.8698,0;-.3214,2.6505,0;1.2679,3.9935,0;1.1523,4.6251,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;.991,3.2085,0;3.2369,-3.2927,0;3.0289,-4.2708,0;3.622,-3.8857,0;3.5091,-1.4229,0;
Duplicates	DB07090
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07090.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07090.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07090.sdf