CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15491_s0_p0 (12494)

Formula C₁₈H₁₇ClN₂O₂

MW 328.8

InChIKey VCCZBYPHZRWKFY-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.47

logP 3.2898

PSA 41.57

MR 96.1247

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.65395

PM7_Total_Energy_ev -3669.59404

PM7_Electronic_Energy_ev -29111.30811

PM7_Dipole_Debye 2.66289

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.043

PM7_LUMO_Energy_ev -0.482

PM7_COSMO_Area_square_ang 317.37

PM7_COSMO_Volue_cubic_ang 374.43

PM7_Electron_Affinity_ev 0.482

PM7_Ionization_Energy_ev 9.043

PM7_Energy_Gap_ev 8.561

PM7_Global_Hardness_ev 4.2805

PM7_Global_Softness_ev 0.2336175680411167

PM7_Chemical_Potential_ev -4.7625

PM7_Electronigativity_ev 4.7625

PM7_Back_Donation_Energy_ev -1.070125

PM7_Electrophilicity_ev 2.649387483938792

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

SMILES c1ccc(cc1)C23c4cc(ccc4NC(=O)CN2CC(O3)C)Cl

Canonical_SMILES O=C1CN2C[C@H](O[C@@]2(c2c(N1)ccc(c2)Cl)c1ccccc1)C

InChI 1/C18H17ClN2O2/c1-12-10-21-11-17(22)20-16-8-7-14(19)9-15(16)18(21,23-12)13-5-3-2-4-6-13/h2-9,12H,10-11H2,1H3,(H,20,22)/f/h20H

InChI_3D 1S/C18H17ClN2O2/c1-12-10-21-11-17(22)20-16-8-7-14(19)9-15(16)18(21,23-12)13-5-3-2-4-6-13/h2-9,12H,10-11H2,1H3,(H,20,22)/t12-,18-/m1/s1

AuxInfo 1/1/N:18,1,2,3,4,5,7,6,8,15,14,16,9,12,10,11,13,17,23,19,20,21,22/E:(3,4)(5,6)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d10;s7d8;;s13;;s15;s9s10;s16;s11s13;s14s15s17;d13;s16s17;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s18;s18;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.6003,3.0797,0;2.4809,2.0869,0;.7612,2.2937,0;0,2.0104,0;.8806,3.2865,0;1.8001,3.6796,0;1.5613,1.6939,0;1.4784,5.4525,0;.4794,5.4974,0;-1.1695,4.8786,0;-1.6034,3.9776,0;0,3.7604,0;-3.0921,4.8975,0;2.0662,4.6435,0;-.1786,4.7443,0;1.9522,6.3331,0;-.8806,3.2865,0;1.4419,.701,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.06,3.2762,0;2.8809,1.787,0;.3014,2.0972,0;.0391,5.7343,0;.6124,5.9794,0;-1.6402,5.0472,0;-1.051,5.3643,0;-1.9093,3.5821,0;-3.3549,4.4722,0;-2.8292,5.3229,0;-3.5174,5.1604,0;2.5581,4.7328,0;

Duplicates DB15491_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15491_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15491_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15491_s0_p0.sdf

Formula	C₁₈H₁₇ClN₂O₂
MW	328.8
InChIKey	VCCZBYPHZRWKFY-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.47
logP	3.2898
PSA	41.57
MR	96.1247
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.65395
PM7_Total_Energy_ev	-3669.59404
PM7_Electronic_Energy_ev	-29111.30811
PM7_Dipole_Debye	2.66289
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.043
PM7_LUMO_Energy_ev	-0.482
PM7_COSMO_Area_square_ang	317.37
PM7_COSMO_Volue_cubic_ang	374.43
PM7_Electron_Affinity_ev	0.482
PM7_Ionization_Energy_ev	9.043
PM7_Energy_Gap_ev	8.561
PM7_Global_Hardness_ev	4.2805
PM7_Global_Softness_ev	0.2336175680411167
PM7_Chemical_Potential_ev	-4.7625
PM7_Electronigativity_ev	4.7625
PM7_Back_Donation_Energy_ev	-1.070125
PM7_Electrophilicity_ev	2.649387483938792
OPENEYE_Name	(2~{R},4~{R},11~{b}~{R})-10-chloro-2-methyl-11~{b}-phenyl-2,3,5,7-tetrahydrooxazolo[3,2-d][1,4]benzodiazepin-6-one
SMILES	c1ccc(cc1)C23c4cc(ccc4NC(=O)CN2CC(O3)C)Cl
Canonical_SMILES	O=C1CN2C[C@H](O[C@@]2(c2c(N1)ccc(c2)Cl)c1ccccc1)C
InChI	1/C18H17ClN2O2/c1-12-10-21-11-17(22)20-16-8-7-14(19)9-15(16)18(21,23-12)13-5-3-2-4-6-13/h2-9,12H,10-11H2,1H3,(H,20,22)/f/h20H
InChI_3D	1S/C18H17ClN2O2/c1-12-10-21-11-17(22)20-16-8-7-14(19)9-15(16)18(21,23-12)13-5-3-2-4-6-13/h2-9,12H,10-11H2,1H3,(H,20,22)/t12-,18-/m1/s1
AuxInfo	1/1/N:18,1,2,3,4,5,7,6,8,15,14,16,9,12,10,11,13,17,23,19,20,21,22/E:(3,4)(5,6)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d10;s7d8;;s13;;s15;s9s10;s16;s11s13;s14s15s17;d13;s16s17;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s18;s18;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.6003,3.0797,0;2.4809,2.0869,0;.7612,2.2937,0;0,2.0104,0;.8806,3.2865,0;1.8001,3.6796,0;1.5613,1.6939,0;1.4784,5.4525,0;.4794,5.4974,0;-1.1695,4.8786,0;-1.6034,3.9776,0;0,3.7604,0;-3.0921,4.8975,0;2.0662,4.6435,0;-.1786,4.7443,0;1.9522,6.3331,0;-.8806,3.2865,0;1.4419,.701,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.06,3.2762,0;2.8809,1.787,0;.3014,2.0972,0;.0391,5.7343,0;.6124,5.9794,0;-1.6402,5.0472,0;-1.051,5.3643,0;-1.9093,3.5821,0;-3.3549,4.4722,0;-2.8292,5.3229,0;-3.5174,5.1604,0;2.5581,4.7328,0;
Duplicates	DB15491_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15491_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15491_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15491_s0_p0.sdf