CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15491_s0_p7 (12495)

Formula C₁₈H₁₈ClN₂O₂

MW 329.81

InChIKey VCCZBYPHZRWKFY-JHCGVDMINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.47

logP 3.504

PSA 42.77

MR 97.0874

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 131.29181

PM7_Total_Energy_ev -3676.18609

PM7_Electronic_Energy_ev -29580.01823

PM7_Dipole_Debye 7.39805

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.404

PM7_LUMO_Energy_ev -4.318

PM7_COSMO_Area_square_ang 316.82

PM7_COSMO_Volue_cubic_ang 376.36

PM7_Electron_Affinity_ev 4.318

PM7_Ionization_Energy_ev 12.404

PM7_Energy_Gap_ev 8.086

PM7_Global_Hardness_ev 4.043

PM7_Global_Softness_ev 0.24734108335394508

PM7_Chemical_Potential_ev -8.361

PM7_Electronigativity_ev 8.361

PM7_Back_Donation_Energy_ev -1.01075

PM7_Electrophilicity_ev 8.64535258471432

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

SMILES c1ccc(cc1)C23c4cc(ccc4NC(=O)C[NH+]2CC(O3)C)Cl

Canonical_SMILES O=C1C[N@H+]2C[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)/p+1/fC18H18ClN2O2/h20-21H/q+1

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)/p+1/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:41cCCCCCCCCCCCCCCCCCCNN+OOClHHHHHHHHHHHHHHHHHH/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;s20;/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;.3034,4.6113,0;

Duplicates DB15491_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15491_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15491_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15491_s0_p7.sdf

Formula	C₁₈H₁₈ClN₂O₂
MW	329.81
InChIKey	VCCZBYPHZRWKFY-JHCGVDMINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.47
logP	3.504
PSA	42.77
MR	97.0874
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	131.29181
PM7_Total_Energy_ev	-3676.18609
PM7_Electronic_Energy_ev	-29580.01823
PM7_Dipole_Debye	7.39805
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.404
PM7_LUMO_Energy_ev	-4.318
PM7_COSMO_Area_square_ang	316.82
PM7_COSMO_Volue_cubic_ang	376.36
PM7_Electron_Affinity_ev	4.318
PM7_Ionization_Energy_ev	12.404
PM7_Energy_Gap_ev	8.086
PM7_Global_Hardness_ev	4.043
PM7_Global_Softness_ev	0.24734108335394508
PM7_Chemical_Potential_ev	-8.361
PM7_Electronigativity_ev	8.361
PM7_Back_Donation_Energy_ev	-1.01075
PM7_Electrophilicity_ev	8.64535258471432
OPENEYE_Name	(2~{R},4~{R},11~{b}~{R})-10-chloro-2-methyl-11~{b}-phenyl-3,4,5,7-tetrahydro-2~{H}-oxazolo[3,2-d][1,4]benzodiazepin-4-ium-6-one
SMILES	c1ccc(cc1)C23c4cc(ccc4NC(=O)C[NH+]2CC(O3)C)Cl
Canonical_SMILES	O=C1C[N@H+]2C[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)/p+1/fC18H18ClN2O2/h20-21H/q+1
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)/p+1/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:41cCCCCCCCCCCCCCCCCCCNN+OOClHHHHHHHHHHHHHHHHHH/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;s20;/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;.3034,4.6113,0;
Duplicates	DB15491_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15491_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15491_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15491_s0_p7.sdf