CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16062_p0_t1 (12786)

Formula C₁₄H₁₄ClN₄

MW 273.74

InChIKey LEAKQIXYSHIHCW-WKLAYEJUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.91

logP 2.7471

PSA 64.03

MR 86.6551

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 231.12023

PM7_Total_Energy_ev -2912.45367

PM7_Electronic_Energy_ev -20400.04633

PM7_Dipole_Debye 12.37644

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.809

PM7_LUMO_Energy_ev -4.914

PM7_COSMO_Area_square_ang 285.53

PM7_COSMO_Volue_cubic_ang 312.44

PM7_Electron_Affinity_ev 4.914

PM7_Ionization_Energy_ev 11.809

PM7_Energy_Gap_ev 6.895

PM7_Global_Hardness_ev 3.4475

PM7_Global_Softness_ev 0.290065264684554

PM7_Chemical_Potential_ev -8.3615

PM7_Electronigativity_ev 8.3615

PM7_Back_Donation_Energy_ev -0.861875

PM7_Electrophilicity_ev 10.13991040609137

OPENEYE_Name (~{Z})-[7-chloro-5-(1~{H}-pyrrol-2-yl)-1,3-dihydro-1,4-benzodiazepin-2-ylidene]-methyl-ammonium

SMILES c1cc([nH]c1)C2=NCC(=[NH+]C)Nc3c2cc(cc3)Cl

Canonical_SMILES C/[NH]=C1/CN=C(c2c(N1)ccc(c2)Cl)c1ccc[nH]1

InChI 1/C14H13ClN4/c1-16-13-8-18-14(12-3-2-6-17-12)10-7-9(15)4-5-11(10)19-13/h2-7,17H,8H2,1H3,(H,16,19)/p+1/fC14H14ClN4/h16,19H/q+1

InChI_3D 1S/C14H14ClN4/c1-16-13-8-18-14(12-3-2-6-17-12)10-7-9(15)4-5-11(10)19-13/h2-7,16-17,19H,8H2,1H3/b16-13-

AuxInfo 1/1/N:14,1,4,3,2,6,5,13,9,7,8,10,12,11,19,18,16,15,17/F:m/rA:33nCCCCCCCCCCCCCCNNNN+ClHHHHHHHHHHHHHH/rB:;d2;s1;;d1;s5;s2d7;s3d5;d4;s7s10;;s12;;d11s13;s6s10;s8s12;w12s14;s9;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s14;s16;s17;s18;/rC:3.14,-3.311,0;.5003,1.6662,0;-.2322,.9784,0;3.4376,-2.3548,0;.9648,-.2906,0;2.1401,-3.3208,0;1.6906,.4013,0;1.4584,1.3796,0;;2.6215,-1.7742,0;2.6022,-.0243,0;3.0873,2.1814,0;3.7246,1.4039,0;4.5083,3.1717,0;3.5069,.4226,0;1.8159,-2.3744,0;2.0794,2.1743,0;3.5119,3.0868,0;-.7278,-.6857,0;3.4383,-3.7122,0;.3855,2.1528,0;-.711,1.1223,0;3.9114,-2.1949,0;1.081,-.7769,0;1.8514,-3.7291,0;4.032,1.7982,0;4.1769,1.1908,0;4.4659,3.6699,0;4.5508,2.6735,0;5.0065,3.2142,0;1.3383,-2.2265,0;1.8587,2.6229,0;3.2261,3.497,0;

Duplicates DB16062_p0_t1;DB16062_p7_t0;DB16062_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16062_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16062_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16062_p0_t1.sdf

Formula	C₁₄H₁₄ClN₄
MW	273.74
InChIKey	LEAKQIXYSHIHCW-WKLAYEJUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.91
logP	2.7471
PSA	64.03
MR	86.6551
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	231.12023
PM7_Total_Energy_ev	-2912.45367
PM7_Electronic_Energy_ev	-20400.04633
PM7_Dipole_Debye	12.37644
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.809
PM7_LUMO_Energy_ev	-4.914
PM7_COSMO_Area_square_ang	285.53
PM7_COSMO_Volue_cubic_ang	312.44
PM7_Electron_Affinity_ev	4.914
PM7_Ionization_Energy_ev	11.809
PM7_Energy_Gap_ev	6.895
PM7_Global_Hardness_ev	3.4475
PM7_Global_Softness_ev	0.290065264684554
PM7_Chemical_Potential_ev	-8.3615
PM7_Electronigativity_ev	8.3615
PM7_Back_Donation_Energy_ev	-0.861875
PM7_Electrophilicity_ev	10.13991040609137
OPENEYE_Name	(~{Z})-[7-chloro-5-(1~{H}-pyrrol-2-yl)-1,3-dihydro-1,4-benzodiazepin-2-ylidene]-methyl-ammonium
SMILES	c1cc([nH]c1)C2=NCC(=[NH+]C)Nc3c2cc(cc3)Cl
Canonical_SMILES	C/[NH]=C1/CN=C(c2c(N1)ccc(c2)Cl)c1ccc[nH]1
InChI	1/C14H13ClN4/c1-16-13-8-18-14(12-3-2-6-17-12)10-7-9(15)4-5-11(10)19-13/h2-7,17H,8H2,1H3,(H,16,19)/p+1/fC14H14ClN4/h16,19H/q+1
InChI_3D	1S/C14H14ClN4/c1-16-13-8-18-14(12-3-2-6-17-12)10-7-9(15)4-5-11(10)19-13/h2-7,16-17,19H,8H2,1H3/b16-13-
AuxInfo	1/1/N:14,1,4,3,2,6,5,13,9,7,8,10,12,11,19,18,16,15,17/F:m/rA:33nCCCCCCCCCCCCCCNNNN+ClHHHHHHHHHHHHHH/rB:;d2;s1;;d1;s5;s2d7;s3d5;d4;s7s10;;s12;;d11s13;s6s10;s8s12;w12s14;s9;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s14;s16;s17;s18;/rC:3.14,-3.311,0;.5003,1.6662,0;-.2322,.9784,0;3.4376,-2.3548,0;.9648,-.2906,0;2.1401,-3.3208,0;1.6906,.4013,0;1.4584,1.3796,0;;2.6215,-1.7742,0;2.6022,-.0243,0;3.0873,2.1814,0;3.7246,1.4039,0;4.5083,3.1717,0;3.5069,.4226,0;1.8159,-2.3744,0;2.0794,2.1743,0;3.5119,3.0868,0;-.7278,-.6857,0;3.4383,-3.7122,0;.3855,2.1528,0;-.711,1.1223,0;3.9114,-2.1949,0;1.081,-.7769,0;1.8514,-3.7291,0;4.032,1.7982,0;4.1769,1.1908,0;4.4659,3.6699,0;4.5508,2.6735,0;5.0065,3.2142,0;1.3383,-2.2265,0;1.8587,2.6229,0;3.2261,3.497,0;
Duplicates	DB16062_p0_t1;DB16062_p7_t0;DB16062_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16062_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16062_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16062_p0_t1.sdf