CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01489_s0_t0 (1688)

Formula C₁₉H₁₈ClN₃O₃

MW 371.82

InChIKey PXBVEXGRHZFEOF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.31

logP 2.6787

PSA 62.21

MR 106.942

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.4602

PM7_Total_Energy_ev -4287.06388

PM7_Electronic_Energy_ev -34001.68127

PM7_Dipole_Debye 1.95963

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.21

PM7_LUMO_Energy_ev -1.001

PM7_COSMO_Area_square_ang 372.17

PM7_COSMO_Volue_cubic_ang 424.13

PM7_Electron_Affinity_ev 1.001

PM7_Ionization_Energy_ev 9.21

PM7_Energy_Gap_ev 8.209

PM7_Global_Hardness_ev 4.1045

PM7_Global_Softness_ev 0.24363503471799244

PM7_Chemical_Potential_ev -5.1055

PM7_Electronigativity_ev 5.1055

PM7_Back_Donation_Energy_ev -1.026125

PM7_Electrophilicity_ev 3.1753112742112317

OPENEYE_Name [(3~{S})-7-chloro-1-methyl-2-oxo-5-phenyl-3~{H}-1,4-benzodiazepin-3-yl] ~{N},~{N}-dimethylcarbamate

SMILES c1ccc(cc1)C2=NC(C(=O)N(c3c2cc(cc3)Cl)C)OC(=O)N(C)C

Canonical_SMILES Clc1ccc2c(c1)C(=N[C@H](C(=O)N2C)OC(=O)N(C)C)c1ccccc1

InChI 1/C19H18ClN3O3/c1-22(2)19(25)26-17-18(24)23(3)15-10-9-13(20)11-14(15)16(21-17)12-7-5-4-6-8-12/h4-11,17H,1-3H3

InChI_3D 1S/C19H18ClN3O3/c1-22(2)19(25)26-17-18(24)23(3)15-10-9-13(20)11-14(15)16(21-17)12-7-5-4-6-8-12/h4-11,17H,1-3H3/t17-/m0/s1

AuxInfo 1/0/N:18,19,17,1,2,3,4,5,7,6,8,9,12,10,11,13,16,14,15,26,20,22,21,23,24,25/E:(1,2)(5,6)(7,8)/rA:44cCCCCCCCCCCCCCCCCCCCNNNOOOClHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d10;s7d8;s9s10;;;s14;;;;d13s16;s11s14s17;s15s18s19;d14;d15;s15s16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:2.6436,-3.7845,0;1.7707,-3.2966,0;3.5056,-3.2774,0;1.7596,-2.2914,0;3.4945,-2.2723,0;.5003,1.6662,0;-.2322,.9784,0;.9648,-.2906,0;2.6215,-1.7742,0;1.6906,.4013,0;1.4584,1.3796,0;;2.6022,-.0243,0;3.0873,2.1814,0;5.3299,2.0544,0;3.7246,1.4039,0;1.6379,3.0716,0;6.9352,2.7048,0;5.5692,3.7698,0;3.5069,.4226,0;2.0794,2.1743,0;5.9447,2.843,0;3.5119,3.0868,0;5.7054,1.1276,0;4.3395,2.1925,0;-.7278,-.6857,0;2.6491,-4.2844,0;1.3408,-3.5519,0;3.941,-3.5233,0;1.3232,-2.0475,0;3.9255,-2.0188,0;.3855,2.1528,0;-.711,1.1223,0;1.081,-.7769,0;4.1769,1.1908,0;1.1893,2.8508,0;2.0865,3.2923,0;1.4172,3.5202,0;6.8661,2.2096,0;7.0042,3.2,0;7.4304,2.6357,0;6.0326,3.9576,0;5.1058,3.582,0;5.3814,4.2332,0;

Duplicates DB01489_s0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01489_s0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01489_s0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01489_s0_t0.sdf

Formula	C₁₉H₁₈ClN₃O₃
MW	371.82
InChIKey	PXBVEXGRHZFEOF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.31
logP	2.6787
PSA	62.21
MR	106.942
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.4602
PM7_Total_Energy_ev	-4287.06388
PM7_Electronic_Energy_ev	-34001.68127
PM7_Dipole_Debye	1.95963
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.21
PM7_LUMO_Energy_ev	-1.001
PM7_COSMO_Area_square_ang	372.17
PM7_COSMO_Volue_cubic_ang	424.13
PM7_Electron_Affinity_ev	1.001
PM7_Ionization_Energy_ev	9.21
PM7_Energy_Gap_ev	8.209
PM7_Global_Hardness_ev	4.1045
PM7_Global_Softness_ev	0.24363503471799244
PM7_Chemical_Potential_ev	-5.1055
PM7_Electronigativity_ev	5.1055
PM7_Back_Donation_Energy_ev	-1.026125
PM7_Electrophilicity_ev	3.1753112742112317
OPENEYE_Name	[(3~{S})-7-chloro-1-methyl-2-oxo-5-phenyl-3~{H}-1,4-benzodiazepin-3-yl] ~{N},~{N}-dimethylcarbamate
SMILES	c1ccc(cc1)C2=NC(C(=O)N(c3c2cc(cc3)Cl)C)OC(=O)N(C)C
Canonical_SMILES	Clc1ccc2c(c1)C(=N[C@H](C(=O)N2C)OC(=O)N(C)C)c1ccccc1
InChI	1/C19H18ClN3O3/c1-22(2)19(25)26-17-18(24)23(3)15-10-9-13(20)11-14(15)16(21-17)12-7-5-4-6-8-12/h4-11,17H,1-3H3
InChI_3D	1S/C19H18ClN3O3/c1-22(2)19(25)26-17-18(24)23(3)15-10-9-13(20)11-14(15)16(21-17)12-7-5-4-6-8-12/h4-11,17H,1-3H3/t17-/m0/s1
AuxInfo	1/0/N:18,19,17,1,2,3,4,5,7,6,8,9,12,10,11,13,16,14,15,26,20,22,21,23,24,25/E:(1,2)(5,6)(7,8)/rA:44cCCCCCCCCCCCCCCCCCCCNNNOOOClHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d10;s7d8;s9s10;;;s14;;;;d13s16;s11s14s17;s15s18s19;d14;d15;s15s16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:2.6436,-3.7845,0;1.7707,-3.2966,0;3.5056,-3.2774,0;1.7596,-2.2914,0;3.4945,-2.2723,0;.5003,1.6662,0;-.2322,.9784,0;.9648,-.2906,0;2.6215,-1.7742,0;1.6906,.4013,0;1.4584,1.3796,0;;2.6022,-.0243,0;3.0873,2.1814,0;5.3299,2.0544,0;3.7246,1.4039,0;1.6379,3.0716,0;6.9352,2.7048,0;5.5692,3.7698,0;3.5069,.4226,0;2.0794,2.1743,0;5.9447,2.843,0;3.5119,3.0868,0;5.7054,1.1276,0;4.3395,2.1925,0;-.7278,-.6857,0;2.6491,-4.2844,0;1.3408,-3.5519,0;3.941,-3.5233,0;1.3232,-2.0475,0;3.9255,-2.0188,0;.3855,2.1528,0;-.711,1.1223,0;1.081,-.7769,0;4.1769,1.1908,0;1.1893,2.8508,0;2.0865,3.2923,0;1.4172,3.5202,0;6.8661,2.2096,0;7.0042,3.2,0;7.4304,2.6357,0;6.0326,3.9576,0;5.1058,3.582,0;5.3814,4.2332,0;
Duplicates	DB01489_s0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01489_s0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01489_s0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01489_s0_t0.sdf