CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00349 (333)

Formula C₁₆H₁₃ClN₂O₂

MW 300.74

InChIKey CXOXHMZGEKVPMT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.62

logP 3.5012

PSA 40.62

MR 89.067

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.83494

PM7_Total_Energy_ev -3370.32152

PM7_Electronic_Energy_ev -24045.20407

PM7_Dipole_Debye 4.46172

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.953

PM7_LUMO_Energy_ev -0.957

PM7_COSMO_Area_square_ang 295.32

PM7_COSMO_Volue_cubic_ang 335.5

PM7_Electron_Affinity_ev 0.957

PM7_Ionization_Energy_ev 8.953

PM7_Energy_Gap_ev 7.996

PM7_Global_Hardness_ev 3.998

PM7_Global_Softness_ev 0.25012506253126565

PM7_Chemical_Potential_ev -4.955

PM7_Electronigativity_ev 4.955

PM7_Back_Donation_Energy_ev -0.9995

PM7_Electrophilicity_ev 3.0705383941970985

OPENEYE_Name 7-chloro-1-methyl-5-phenyl-1,5-benzodiazepine-2,4-dione

SMILES c1ccc(cc1)N2c3cc(ccc3N(C(=O)CC2=O)C)Cl

Canonical_SMILES Clc1ccc2c(c1)N(C(=O)CC(=O)N2C)c1ccccc1

InChI 1/C16H13ClN2O2/c1-18-13-8-7-11(17)9-14(13)19(16(21)10-15(18)20)12-5-3-2-4-6-12/h2-9H,10H2,1H3

InChI_3D 1S/C16H13ClN2O2/c1-18-13-8-7-11(17)9-14(13)19(16(21)10-15(18)20)12-5-3-2-4-6-12/h2-9H,10H2,1H3

AuxInfo 1/0/N:16,1,2,3,4,5,7,6,8,15,12,9,10,11,14,13,21,18,17,20,19/E:(3,4)(5,6)/rA:34nCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s8d10;s7d8;;;s13s14;;s9s11s13;s10s14s16;d13;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s16;/rC:2.2666,-4.801,0;1.3097,-4.5105,0;3.0006,-4.1218,0;1.0845,-3.5309,0;2.7754,-3.1421,0;3.0895,1.006,0;3.9596,.4979,0;3.0837,-1.0052,0;1.8162,-2.8417,0;2.222,.5029,0;2.2192,-.5026,0;3.9567,-.5076,0;.436,-.9143,0;.4384,.9159,0;;1.654,2.1161,0;1.4241,-1.1362,0;1.429,1.1418,0;-.1876,-1.696,0;-.1859,1.6971,0;4.8206,-1.0112,0;2.3786,-5.2883,0;.9442,-4.8517,0;3.4784,-4.2691,0;.606,-3.3856,0;3.1424,-2.8026,0;3.0903,1.506,0;4.3936,.7462,0;3.0816,-1.5052,0;-.3915,-.3111,0;-.391,.3116,0;1.1669,2.2287,0;2.1412,2.0036,0;1.7666,2.6033,0;

Duplicates DB00349

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00349.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00349.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00349.sdf

Formula	C₁₆H₁₃ClN₂O₂
MW	300.74
InChIKey	CXOXHMZGEKVPMT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.62
logP	3.5012
PSA	40.62
MR	89.067
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.83494
PM7_Total_Energy_ev	-3370.32152
PM7_Electronic_Energy_ev	-24045.20407
PM7_Dipole_Debye	4.46172
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.953
PM7_LUMO_Energy_ev	-0.957
PM7_COSMO_Area_square_ang	295.32
PM7_COSMO_Volue_cubic_ang	335.5
PM7_Electron_Affinity_ev	0.957
PM7_Ionization_Energy_ev	8.953
PM7_Energy_Gap_ev	7.996
PM7_Global_Hardness_ev	3.998
PM7_Global_Softness_ev	0.25012506253126565
PM7_Chemical_Potential_ev	-4.955
PM7_Electronigativity_ev	4.955
PM7_Back_Donation_Energy_ev	-0.9995
PM7_Electrophilicity_ev	3.0705383941970985
OPENEYE_Name	7-chloro-1-methyl-5-phenyl-1,5-benzodiazepine-2,4-dione
SMILES	c1ccc(cc1)N2c3cc(ccc3N(C(=O)CC2=O)C)Cl
Canonical_SMILES	Clc1ccc2c(c1)N(C(=O)CC(=O)N2C)c1ccccc1
InChI	1/C16H13ClN2O2/c1-18-13-8-7-11(17)9-14(13)19(16(21)10-15(18)20)12-5-3-2-4-6-12/h2-9H,10H2,1H3
InChI_3D	1S/C16H13ClN2O2/c1-18-13-8-7-11(17)9-14(13)19(16(21)10-15(18)20)12-5-3-2-4-6-12/h2-9H,10H2,1H3
AuxInfo	1/0/N:16,1,2,3,4,5,7,6,8,15,12,9,10,11,14,13,21,18,17,20,19/E:(3,4)(5,6)/rA:34nCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s8d10;s7d8;;;s13s14;;s9s11s13;s10s14s16;d13;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s16;/rC:2.2666,-4.801,0;1.3097,-4.5105,0;3.0006,-4.1218,0;1.0845,-3.5309,0;2.7754,-3.1421,0;3.0895,1.006,0;3.9596,.4979,0;3.0837,-1.0052,0;1.8162,-2.8417,0;2.222,.5029,0;2.2192,-.5026,0;3.9567,-.5076,0;.436,-.9143,0;.4384,.9159,0;;1.654,2.1161,0;1.4241,-1.1362,0;1.429,1.1418,0;-.1876,-1.696,0;-.1859,1.6971,0;4.8206,-1.0112,0;2.3786,-5.2883,0;.9442,-4.8517,0;3.4784,-4.2691,0;.606,-3.3856,0;3.1424,-2.8026,0;3.0903,1.506,0;4.3936,.7462,0;3.0816,-1.5052,0;-.3915,-.3111,0;-.391,.3116,0;1.1669,2.2287,0;2.1412,2.0036,0;1.7666,2.6033,0;
Duplicates	DB00349
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00349.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00349.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00349.sdf