CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178137_s0_t1 (94295)

Formula C₁₆H₁₁ClN₄O

MW 310.74

InChIKey LJIJJCXFWLORDQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 36

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.3

logP 2.1982

PSA 63.3

MR 86.8468

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 88.4208

PM7_Total_Energy_ev -3418.29675

PM7_Electronic_Energy_ev -24700.98432

PM7_Dipole_Debye 6.67294

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.962

PM7_LUMO_Energy_ev -1.442

PM7_COSMO_Area_square_ang 298.1

PM7_COSMO_Volue_cubic_ang 339.01

PM7_Electron_Affinity_ev 1.442

PM7_Ionization_Energy_ev 9.962

PM7_Energy_Gap_ev 8.52

PM7_Global_Hardness_ev 4.26

PM7_Global_Softness_ev 0.2347417840375587

PM7_Chemical_Potential_ev -5.702

PM7_Electronigativity_ev 5.702

PM7_Back_Donation_Energy_ev -1.065

PM7_Electrophilicity_ev 3.816056807511737

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

SMILES c1ccc(cc1)C2=NC(c3nncn3-c4c2cc(cc4)Cl)O

Canonical_SMILES Clc1ccc2c(c1)C(=N[C@H](c1n2cnn1)O)c1ccccc1

InChI 1/C16H11ClN4O/c17-11-6-7-13-12(8-11)14(10-4-2-1-3-5-10)19-16(22)15-20-18-9-21(13)15/h1-9,16,22H

InChI_3D 1S/C16H11ClN4O/c17-11-6-7-13-12(8-11)14(10-4-2-1-3-5-10)19-16(22)15-20-18-9-21(13)15/h1-9,16,22H/t16-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,7,6,8,13,9,12,10,11,14,15,16,22,17,18,19,20,21/E:(2,3)(4,5)/rA:33cCCCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d10;s7d8;;s9s10;;s15;d13;d14s16;d15s17;s11s13s15;s16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s16;s21;/rC:2.6239,-3.8037,0;1.7542,-3.31,0;3.4892,-3.3024,0;1.7498,-2.3048,0;3.4848,-2.2972,0;.513,1.6623,0;-.2249,.9801,0;.9625,-.298,0;2.6151,-1.7933,0;1.6936,.3883,0;1.4689,1.3684,0;;1.777,3.1217,0;2.6074,-.0433,0;3.0964,2.1676,0;3.7309,1.3795,0;2.5897,3.7152,0;3.5149,.3951,0;3.4052,3.1254,0;2.09,2.1653,0;4.3498,2.165,0;-.733,-.6802,0;2.6261,-4.3037,0;1.3227,-3.5625,0;3.9229,-3.5511,0;1.315,-2.058,0;3.9174,-2.0466,0;.402,2.1498,0;-.7026,1.1276,0;1.0749,-.7852,0;1.3011,3.2751,0;4.1829,1.1658,0;4.8446,2.0934,0;

Duplicates ChEBI178137_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178137_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178137_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178137_s0_t1.sdf

Formula	C₁₆H₁₁ClN₄O
MW	310.74
InChIKey	LJIJJCXFWLORDQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	36
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.3
logP	2.1982
PSA	63.3
MR	86.8468
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	88.4208
PM7_Total_Energy_ev	-3418.29675
PM7_Electronic_Energy_ev	-24700.98432
PM7_Dipole_Debye	6.67294
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.962
PM7_LUMO_Energy_ev	-1.442
PM7_COSMO_Area_square_ang	298.1
PM7_COSMO_Volue_cubic_ang	339.01
PM7_Electron_Affinity_ev	1.442
PM7_Ionization_Energy_ev	9.962
PM7_Energy_Gap_ev	8.52
PM7_Global_Hardness_ev	4.26
PM7_Global_Softness_ev	0.2347417840375587
PM7_Chemical_Potential_ev	-5.702
PM7_Electronigativity_ev	5.702
PM7_Back_Donation_Energy_ev	-1.065
PM7_Electrophilicity_ev	3.816056807511737
OPENEYE_Name	(4~{S})-8-chloro-6-phenyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-ol
SMILES	c1ccc(cc1)C2=NC(c3nncn3-c4c2cc(cc4)Cl)O
Canonical_SMILES	Clc1ccc2c(c1)C(=N[C@H](c1n2cnn1)O)c1ccccc1
InChI	1/C16H11ClN4O/c17-11-6-7-13-12(8-11)14(10-4-2-1-3-5-10)19-16(22)15-20-18-9-21(13)15/h1-9,16,22H
InChI_3D	1S/C16H11ClN4O/c17-11-6-7-13-12(8-11)14(10-4-2-1-3-5-10)19-16(22)15-20-18-9-21(13)15/h1-9,16,22H/t16-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,7,6,8,13,9,12,10,11,14,15,16,22,17,18,19,20,21/E:(2,3)(4,5)/rA:33cCCCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d10;s7d8;;s9s10;;s15;d13;d14s16;d15s17;s11s13s15;s16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s16;s21;/rC:2.6239,-3.8037,0;1.7542,-3.31,0;3.4892,-3.3024,0;1.7498,-2.3048,0;3.4848,-2.2972,0;.513,1.6623,0;-.2249,.9801,0;.9625,-.298,0;2.6151,-1.7933,0;1.6936,.3883,0;1.4689,1.3684,0;;1.777,3.1217,0;2.6074,-.0433,0;3.0964,2.1676,0;3.7309,1.3795,0;2.5897,3.7152,0;3.5149,.3951,0;3.4052,3.1254,0;2.09,2.1653,0;4.3498,2.165,0;-.733,-.6802,0;2.6261,-4.3037,0;1.3227,-3.5625,0;3.9229,-3.5511,0;1.315,-2.058,0;3.9174,-2.0466,0;.402,2.1498,0;-.7026,1.1276,0;1.0749,-.7852,0;1.3011,3.2751,0;4.1829,1.1658,0;4.8446,2.0934,0;
Duplicates	ChEBI178137_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178137_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178137_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178137_s0_t1.sdf