CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192657_t1 (106222)

Formula C₁₇H₁₄ClN₄O

MW 325.78

InChIKey INHXZNOYEBBNIR-ZDSJMRGKNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.28

logP 3.4688

PSA 64.39

MR 91.7409

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 252.39234

PM7_Total_Energy_ev -3574.17197

PM7_Electronic_Energy_ev -27554.6985

PM7_Dipole_Debye 10.83087

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.12

PM7_LUMO_Energy_ev -4.745

PM7_COSMO_Area_square_ang 308.72

PM7_COSMO_Volue_cubic_ang 366.41

PM7_Electron_Affinity_ev 4.745

PM7_Ionization_Energy_ev 13.12

PM7_Energy_Gap_ev 8.375

PM7_Global_Hardness_ev 4.1875

PM7_Global_Softness_ev 0.23880597014925373

PM7_Chemical_Potential_ev -8.9325

PM7_Electronigativity_ev 8.9325

PM7_Back_Donation_Energy_ev -1.046875

PM7_Electrophilicity_ev 9.527111194029851

OPENEYE_Name (6~{R})-8-chloro-6-phenyl-5,6-dihydro-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-ium-1-carbaldehyde

SMILES c1ccc(cc1)C2c3cc(ccc3-n4c(nnc4C=O)C[NH2+]2)Cl

Canonical_SMILES O=Cc1nnc2n1c1ccc(cc1[C@H]([NH2+]C2)c1ccccc1)Cl

InChI 1/C17H13ClN4O/c18-12-6-7-14-13(8-12)17(11-4-2-1-3-5-11)19-9-15-20-21-16(10-23)22(14)15/h1-8,10,17,19H,9H2/p+1/fC17H14ClN4O/h19H/q+1

InChI_3D 1S/C17H13ClN4O/c18-12-6-7-14-13(8-12)17(11-4-2-1-3-5-11)19-9-15-20-21-16(10-23)22(14)15/h1-8,10,17,19H,9H2/p+1/t17-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,7,6,8,16,17,9,12,10,11,13,14,15,23,20,18,19,21,22/E:(2,3)(4,5)/F:m/E:m/rA:37cCCCCCCCCCCCCCCCCCNNN+NOClHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d10;s7d8;;;s9s10;s13;s14;d13;d14s18;s15s16;s11s13s14;d17;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s16;s17;s20;s20;/rC:4.9618,-2.9755,0;3.9738,-3.1307,0;5.3267,-2.0444,0;3.3445,-2.3469,0;4.6974,-1.2606,0;.513,1.6623,0;-.2249,.9801,0;.9625,-.298,0;3.7031,-1.4079,0;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;-.0987,4.6363,0;-.733,-.6802,0;5.2748,-3.3653,0;3.7934,-3.597,0;5.821,-1.969,0;2.8506,-2.4245,0;4.8799,-.7951,0;.402,2.1498,0;-.7026,1.1276,0;1.0749,-.7852,0;2.2978,-.4359,0;4.0403,1.7722,0;4.1829,1.1658,0;-.2594,3.3233,0;4.0149,.3981,0;3.6279,-.092,0;

Duplicates ChEBI192657_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192657_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192657_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192657_t1.sdf

Formula	C₁₇H₁₄ClN₄O
MW	325.78
InChIKey	INHXZNOYEBBNIR-ZDSJMRGKNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.28
logP	3.4688
PSA	64.39
MR	91.7409
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	252.39234
PM7_Total_Energy_ev	-3574.17197
PM7_Electronic_Energy_ev	-27554.6985
PM7_Dipole_Debye	10.83087
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.12
PM7_LUMO_Energy_ev	-4.745
PM7_COSMO_Area_square_ang	308.72
PM7_COSMO_Volue_cubic_ang	366.41
PM7_Electron_Affinity_ev	4.745
PM7_Ionization_Energy_ev	13.12
PM7_Energy_Gap_ev	8.375
PM7_Global_Hardness_ev	4.1875
PM7_Global_Softness_ev	0.23880597014925373
PM7_Chemical_Potential_ev	-8.9325
PM7_Electronigativity_ev	8.9325
PM7_Back_Donation_Energy_ev	-1.046875
PM7_Electrophilicity_ev	9.527111194029851
OPENEYE_Name	(6~{R})-8-chloro-6-phenyl-5,6-dihydro-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-ium-1-carbaldehyde
SMILES	c1ccc(cc1)C2c3cc(ccc3-n4c(nnc4C=O)C[NH2+]2)Cl
Canonical_SMILES	O=Cc1nnc2n1c1ccc(cc1[C@H]([NH2+]C2)c1ccccc1)Cl
InChI	1/C17H13ClN4O/c18-12-6-7-14-13(8-12)17(11-4-2-1-3-5-11)19-9-15-20-21-16(10-23)22(14)15/h1-8,10,17,19H,9H2/p+1/fC17H14ClN4O/h19H/q+1
InChI_3D	1S/C17H13ClN4O/c18-12-6-7-14-13(8-12)17(11-4-2-1-3-5-11)19-9-15-20-21-16(10-23)22(14)15/h1-8,10,17,19H,9H2/p+1/t17-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,7,6,8,16,17,9,12,10,11,13,14,15,23,20,18,19,21,22/E:(2,3)(4,5)/F:m/E:m/rA:37cCCCCCCCCCCCCCCCCCNNN+NOClHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d10;s7d8;;;s9s10;s13;s14;d13;d14s18;s15s16;s11s13s14;d17;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s16;s17;s20;s20;/rC:4.9618,-2.9755,0;3.9738,-3.1307,0;5.3267,-2.0444,0;3.3445,-2.3469,0;4.6974,-1.2606,0;.513,1.6623,0;-.2249,.9801,0;.9625,-.298,0;3.7031,-1.4079,0;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;-.0987,4.6363,0;-.733,-.6802,0;5.2748,-3.3653,0;3.7934,-3.597,0;5.821,-1.969,0;2.8506,-2.4245,0;4.8799,-.7951,0;.402,2.1498,0;-.7026,1.1276,0;1.0749,-.7852,0;2.2978,-.4359,0;4.0403,1.7722,0;4.1829,1.1658,0;-.2594,3.3233,0;4.0149,.3981,0;3.6279,-.092,0;
Duplicates	ChEBI192657_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192657_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192657_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192657_t1.sdf