CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183714_s0_t1 (98497)

Formula C₁₇H₁₂ClN₄O

MW 323.76

InChIKey XAPBRDUCFFELNS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 38

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.82

logP 1.6085

PSA 63.3

MR 91.9938

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 304.33306

PM7_Total_Energy_ev -3545.32533

PM7_Electronic_Energy_ev -26561.26474

PM7_Dipole_Debye 7.13537

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.595

PM7_LUMO_Energy_ev -7.01

PM7_COSMO_Area_square_ang 313.17

PM7_COSMO_Volue_cubic_ang 357.65

PM7_Electron_Affinity_ev 7.01

PM7_Ionization_Energy_ev 12.595

PM7_Energy_Gap_ev 5.585

PM7_Global_Hardness_ev 2.7925

PM7_Global_Softness_ev 0.35810205908683973

PM7_Chemical_Potential_ev -9.8025

PM7_Electronigativity_ev 9.8025

PM7_Back_Donation_Energy_ev -0.698125

PM7_Electrophilicity_ev 17.204835496866608

OPENEYE_Name (4~{S})-8-chloro-1-methylene-6-phenyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-11-ium-4-ol

SMILES c1ccc(cc1)C2=NC(C3=[N+](c4c2cc(cc4)Cl)C(=C)N=N3)O

Canonical_SMILES Clc1ccc2c(c1)C(=N[C@H](c1n2c(=C)nn1)O)c1ccccc1

InChI 1/C17H12ClN4O/c1-10-20-21-16-17(23)19-15(11-5-3-2-4-6-11)13-9-12(18)7-8-14(13)22(10)16/h2-9,17,23H,1H2/q+1

InChI_3D 1S/C17H12ClN4O/c1-10-20-21-16-17(23)19-15(11-5-3-2-4-6-11)13-9-12(18)7-8-14(13)22(10)16/h2-9,17,23H,1H2/t17-/m0/s1

AuxInfo 1/0/N:17,1,2,3,4,5,7,6,8,14,9,12,10,11,13,15,16,23,18,19,20,21,22/E:(3,4)(5,6)/CRV:22+1/rA:35cCCCCCCCCCCCCCCCCCNNNN+OClHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d10;s7d8;s9s10;;;s15;d14;d13s16;s14;s15d19;s11s14d15;s16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s17;s22;/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;;2.6074,-.0433,0;1.777,3.1217,0;3.0964,2.1676,0;3.7309,1.3795,0;.1114,3.6587,0;3.5149,.3951,0;2.5897,3.7152,0;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;4.1829,1.1658,0;-.2594,3.3233,0;.0063,4.1475,0;4.8446,2.0934,0;

Duplicates ChEBI183714_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183714_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183714_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183714_s0_t1.sdf

Formula	C₁₇H₁₂ClN₄O
MW	323.76
InChIKey	XAPBRDUCFFELNS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	38
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.82
logP	1.6085
PSA	63.3
MR	91.9938
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	304.33306
PM7_Total_Energy_ev	-3545.32533
PM7_Electronic_Energy_ev	-26561.26474
PM7_Dipole_Debye	7.13537
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.595
PM7_LUMO_Energy_ev	-7.01
PM7_COSMO_Area_square_ang	313.17
PM7_COSMO_Volue_cubic_ang	357.65
PM7_Electron_Affinity_ev	7.01
PM7_Ionization_Energy_ev	12.595
PM7_Energy_Gap_ev	5.585
PM7_Global_Hardness_ev	2.7925
PM7_Global_Softness_ev	0.35810205908683973
PM7_Chemical_Potential_ev	-9.8025
PM7_Electronigativity_ev	9.8025
PM7_Back_Donation_Energy_ev	-0.698125
PM7_Electrophilicity_ev	17.204835496866608
OPENEYE_Name	(4~{S})-8-chloro-1-methylene-6-phenyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-11-ium-4-ol
SMILES	c1ccc(cc1)C2=NC(C3=[N+](c4c2cc(cc4)Cl)C(=C)N=N3)O
Canonical_SMILES	Clc1ccc2c(c1)C(=N[C@H](c1n2c(=C)nn1)O)c1ccccc1
InChI	1/C17H12ClN4O/c1-10-20-21-16-17(23)19-15(11-5-3-2-4-6-11)13-9-12(18)7-8-14(13)22(10)16/h2-9,17,23H,1H2/q+1
InChI_3D	1S/C17H12ClN4O/c1-10-20-21-16-17(23)19-15(11-5-3-2-4-6-11)13-9-12(18)7-8-14(13)22(10)16/h2-9,17,23H,1H2/t17-/m0/s1
AuxInfo	1/0/N:17,1,2,3,4,5,7,6,8,14,9,12,10,11,13,15,16,23,18,19,20,21,22/E:(3,4)(5,6)/CRV:22+1/rA:35cCCCCCCCCCCCCCCCCCNNNN+OClHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d10;s7d8;s9s10;;;s15;d14;d13s16;s14;s15d19;s11s14d15;s16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s17;s22;/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;;2.6074,-.0433,0;1.777,3.1217,0;3.0964,2.1676,0;3.7309,1.3795,0;.1114,3.6587,0;3.5149,.3951,0;2.5897,3.7152,0;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;4.1829,1.1658,0;-.2594,3.3233,0;.0063,4.1475,0;4.8446,2.0934,0;
Duplicates	ChEBI183714_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183714_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183714_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183714_s0_t1.sdf