CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00404_t1 (401)

Formula C₁₇H₁₃ClN₄

MW 308.77

InChIKey YNNUPOWDAASPHS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 38

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.13

logP 3.1866

PSA 43.07

MR 90.651

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 123.26084

PM7_Total_Energy_ev -3272.96999

PM7_Electronic_Energy_ev -24806.25364

PM7_Dipole_Debye 5.10925

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.783

PM7_LUMO_Energy_ev -1.26

PM7_COSMO_Area_square_ang 294.06

PM7_COSMO_Volue_cubic_ang 346.86

PM7_Electron_Affinity_ev 1.26

PM7_Ionization_Energy_ev 9.783

PM7_Energy_Gap_ev 8.523

PM7_Global_Hardness_ev 4.2615

PM7_Global_Softness_ev 0.23465915757362432

PM7_Chemical_Potential_ev -5.5215

PM7_Electronigativity_ev 5.5215

PM7_Back_Donation_Energy_ev -1.065375

PM7_Electrophilicity_ev 3.577022439281943

OPENEYE_Name (6~{S})-8-chloro-1-methyl-6-phenyl-6~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

SMILES c1ccc(cc1)C2c3cc(ccc3-n4c(nnc4C)C=N2)Cl

Canonical_SMILES Clc1ccc2c(c1)[C@@H](N=Cc1n2c(C)nn1)c1ccccc1

InChI 1/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-10,17H,1H3

InChI_3D 1S/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-10,17H,1H3/t17-/m0/s1

AuxInfo 1/0/N:17,1,2,3,4,5,7,6,8,16,14,9,12,10,11,13,15,22,20,19,18,21/E:(3,4)(5,6)/rA:35cCCCCCCCCCCCCCCCCCNNNNClHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d10;s7d8;;;s9s10;s13;s14;d13;d14s18;s15d16;s11s13s14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s17;s17;s17;/rC:4.4922,-2.3907,0;3.5043,-2.5459,0;4.8571,-1.4596,0;2.8749,-1.7621,0;4.2278,-.6758,0;.513,1.6623,0;-.2249,.9801,0;.9625,-.298,0;3.2335,-.823,0;1.6936,.3883,0;1.4689,1.3684,0;;3.0964,2.1676,0;1.777,3.1217,0;2.6074,-.0433,0;3.7309,1.3795,0;.1114,3.6587,0;3.4052,3.1254,0;2.5897,3.7152,0;3.5149,.3951,0;2.09,2.1653,0;-.733,-.6802,0;4.8052,-2.7805,0;3.3238,-3.0122,0;5.3514,-1.3841,0;2.381,-1.8397,0;4.4103,-.2103,0;.402,2.1498,0;-.7026,1.1276,0;1.0749,-.7852,0;2.2978,-.4359,0;4.2176,1.4939,0;-.042,3.1828,0;.2648,4.1346,0;-.3645,3.8121,0;

Duplicates DB00404_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00404_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00404_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00404_t1.sdf

Formula	C₁₇H₁₃ClN₄
MW	308.77
InChIKey	YNNUPOWDAASPHS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	38
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.13
logP	3.1866
PSA	43.07
MR	90.651
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	123.26084
PM7_Total_Energy_ev	-3272.96999
PM7_Electronic_Energy_ev	-24806.25364
PM7_Dipole_Debye	5.10925
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.783
PM7_LUMO_Energy_ev	-1.26
PM7_COSMO_Area_square_ang	294.06
PM7_COSMO_Volue_cubic_ang	346.86
PM7_Electron_Affinity_ev	1.26
PM7_Ionization_Energy_ev	9.783
PM7_Energy_Gap_ev	8.523
PM7_Global_Hardness_ev	4.2615
PM7_Global_Softness_ev	0.23465915757362432
PM7_Chemical_Potential_ev	-5.5215
PM7_Electronigativity_ev	5.5215
PM7_Back_Donation_Energy_ev	-1.065375
PM7_Electrophilicity_ev	3.577022439281943
OPENEYE_Name	(6~{S})-8-chloro-1-methyl-6-phenyl-6~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILES	c1ccc(cc1)C2c3cc(ccc3-n4c(nnc4C)C=N2)Cl
Canonical_SMILES	Clc1ccc2c(c1)[C@@H](N=Cc1n2c(C)nn1)c1ccccc1
InChI	1/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-10,17H,1H3
InChI_3D	1S/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-10,17H,1H3/t17-/m0/s1
AuxInfo	1/0/N:17,1,2,3,4,5,7,6,8,16,14,9,12,10,11,13,15,22,20,19,18,21/E:(3,4)(5,6)/rA:35cCCCCCCCCCCCCCCCCCNNNNClHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d10;s7d8;;;s9s10;s13;s14;d13;d14s18;s15d16;s11s13s14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s17;s17;s17;/rC:4.4922,-2.3907,0;3.5043,-2.5459,0;4.8571,-1.4596,0;2.8749,-1.7621,0;4.2278,-.6758,0;.513,1.6623,0;-.2249,.9801,0;.9625,-.298,0;3.2335,-.823,0;1.6936,.3883,0;1.4689,1.3684,0;;3.0964,2.1676,0;1.777,3.1217,0;2.6074,-.0433,0;3.7309,1.3795,0;.1114,3.6587,0;3.4052,3.1254,0;2.5897,3.7152,0;3.5149,.3951,0;2.09,2.1653,0;-.733,-.6802,0;4.8052,-2.7805,0;3.3238,-3.0122,0;5.3514,-1.3841,0;2.381,-1.8397,0;4.4103,-.2103,0;.402,2.1498,0;-.7026,1.1276,0;1.0749,-.7852,0;2.2978,-.4359,0;4.2176,1.4939,0;-.042,3.1828,0;.2648,4.1346,0;-.3645,3.8121,0;
Duplicates	DB00404_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00404_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00404_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00404_t1.sdf