CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13643_p0 (11419)

Formula C₂₃H₂₁ClN₆O₃

MW 464.91

InChIKey UTEFBSAVJNEPTR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.64

logP 2.2683

PSA 97.33

MR 146.353

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 86.84433

PM7_Total_Energy_ev -5373.30733

PM7_Electronic_Energy_ev -46671.14718

PM7_Dipole_Debye 8.45008

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.499

PM7_LUMO_Energy_ev -1.428

PM7_COSMO_Area_square_ang 442.14

PM7_COSMO_Volue_cubic_ang 512.78

PM7_Electron_Affinity_ev 1.428

PM7_Ionization_Energy_ev 8.499

PM7_Energy_Gap_ev 7.071

PM7_Global_Hardness_ev 3.5355

PM7_Global_Softness_ev 0.282845424975251

PM7_Chemical_Potential_ev -4.9635

PM7_Electronigativity_ev 4.9635

PM7_Back_Donation_Energy_ev -0.883875

PM7_Electrophilicity_ev 3.4841369325413662

OPENEYE_Name (2~{Z})-6-(2-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methylene]-8-nitro-4~{H}-imidazo[1,2-a][1,4]benzodiazepin-1-one

SMILES c1ccc(c(c1)C2=NCC3=NC(=CN4CCN(CC4)C)C(=O)N3c5c2cc(cc5)N(=O)=O)Cl

Canonical_SMILES CN1CCN(CC1)/C=C/1N=C2N(C1=O)c1ccc(cc1C(=NC2)c1ccccc1Cl)N(=O)=O

InChI 1/C23H21ClN6O3/c1-27-8-10-28(11-9-27)14-19-23(31)29-20-7-6-15(30(32)33)12-17(20)22(25-13-21(29)26-19)16-4-2-3-5-18(16)24/h2-7,12,14H,8-11,13H2,1H3

InChI_3D 1S/C23H21ClN6O3/c1-27-8-10-28(11-9-27)14-19-23(31)29-20-7-6-15(30(32)33)12-17(20)22(25-13-21(29)26-19)16-4-2-3-5-18(16)24/h2-7,12,14H,8-11,13H2,1H3/b19-14-

AuxInfo 1/0/N:23,1,2,3,6,5,4,21,22,19,20,7,18,17,11,8,9,12,14,10,16,13,15,33,24,25,28,27,26,29,30,31,32/E:(8,9)(10,11)(32,33)/CRV:30.5/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;d3;s7;s4d9;s5d7;d6s8;s8s9;;s14;;w14;s16;;;s19;s20;;d13s18;s14d16;s10s15s16;s17s19s20;s21s22s23;s11;d15;d29;d29;s12;s1;s2;s3;s4;s5;s6;s7;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;/rC:-5.6071,-6.2426,0;-6.476,-5.7477,0;-4.741,-5.7425,0;-.7136,-4.8111,0;-.9361,-5.786,0;-6.479,-4.7425,0;-2.6247,-5.4006,0;-4.744,-4.7373,0;-2.4022,-4.4257,0;-1.4466,-4.1309,0;-1.8917,-6.0808,0;-5.613,-4.2322,0;-3.2285,-3.8623,0;.0014,-1.9976,0;-.1032,-2.9921,0;-1.5813,-2.334,0;.8674,-1.4976,0;-2.5701,-2.185,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,2.5126,0;-3.3032,-2.8651,0;-.9122,-1.5909,0;-1.0813,-3.2,0;.8674,-.4976,0;.8674,1.5126,0;-2.1142,-7.0557,0;.64,-3.6613,0;-3.0698,-7.3504,0;-1.3812,-7.7359,0;-5.6159,-3.2322,0;-5.6056,-6.7426,0;-6.9079,-5.9996,0;-4.3076,-5.9919,0;-.2358,-4.6637,0;-.5696,-6.1261,0;-6.9135,-4.495,0;-3.1025,-5.548,0;1.3004,-1.7476,0;-2.3875,-1.7195,0;-2.9833,-1.9033,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;

Duplicates DB13643_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13643_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13643_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13643_p0.sdf

Formula	C₂₃H₂₁ClN₆O₃
MW	464.91
InChIKey	UTEFBSAVJNEPTR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.64
logP	2.2683
PSA	97.33
MR	146.353
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	86.84433
PM7_Total_Energy_ev	-5373.30733
PM7_Electronic_Energy_ev	-46671.14718
PM7_Dipole_Debye	8.45008
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.499
PM7_LUMO_Energy_ev	-1.428
PM7_COSMO_Area_square_ang	442.14
PM7_COSMO_Volue_cubic_ang	512.78
PM7_Electron_Affinity_ev	1.428
PM7_Ionization_Energy_ev	8.499
PM7_Energy_Gap_ev	7.071
PM7_Global_Hardness_ev	3.5355
PM7_Global_Softness_ev	0.282845424975251
PM7_Chemical_Potential_ev	-4.9635
PM7_Electronigativity_ev	4.9635
PM7_Back_Donation_Energy_ev	-0.883875
PM7_Electrophilicity_ev	3.4841369325413662
OPENEYE_Name	(2~{Z})-6-(2-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methylene]-8-nitro-4~{H}-imidazo[1,2-a][1,4]benzodiazepin-1-one
SMILES	c1ccc(c(c1)C2=NCC3=NC(=CN4CCN(CC4)C)C(=O)N3c5c2cc(cc5)N(=O)=O)Cl
Canonical_SMILES	CN1CCN(CC1)/C=C/1N=C2N(C1=O)c1ccc(cc1C(=NC2)c1ccccc1Cl)N(=O)=O
InChI	1/C23H21ClN6O3/c1-27-8-10-28(11-9-27)14-19-23(31)29-20-7-6-15(30(32)33)12-17(20)22(25-13-21(29)26-19)16-4-2-3-5-18(16)24/h2-7,12,14H,8-11,13H2,1H3
InChI_3D	1S/C23H21ClN6O3/c1-27-8-10-28(11-9-27)14-19-23(31)29-20-7-6-15(30(32)33)12-17(20)22(25-13-21(29)26-19)16-4-2-3-5-18(16)24/h2-7,12,14H,8-11,13H2,1H3/b19-14-
AuxInfo	1/0/N:23,1,2,3,6,5,4,21,22,19,20,7,18,17,11,8,9,12,14,10,16,13,15,33,24,25,28,27,26,29,30,31,32/E:(8,9)(10,11)(32,33)/CRV:30.5/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;d3;s7;s4d9;s5d7;d6s8;s8s9;;s14;;w14;s16;;;s19;s20;;d13s18;s14d16;s10s15s16;s17s19s20;s21s22s23;s11;d15;d29;d29;s12;s1;s2;s3;s4;s5;s6;s7;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;/rC:-5.6071,-6.2426,0;-6.476,-5.7477,0;-4.741,-5.7425,0;-.7136,-4.8111,0;-.9361,-5.786,0;-6.479,-4.7425,0;-2.6247,-5.4006,0;-4.744,-4.7373,0;-2.4022,-4.4257,0;-1.4466,-4.1309,0;-1.8917,-6.0808,0;-5.613,-4.2322,0;-3.2285,-3.8623,0;.0014,-1.9976,0;-.1032,-2.9921,0;-1.5813,-2.334,0;.8674,-1.4976,0;-2.5701,-2.185,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,2.5126,0;-3.3032,-2.8651,0;-.9122,-1.5909,0;-1.0813,-3.2,0;.8674,-.4976,0;.8674,1.5126,0;-2.1142,-7.0557,0;.64,-3.6613,0;-3.0698,-7.3504,0;-1.3812,-7.7359,0;-5.6159,-3.2322,0;-5.6056,-6.7426,0;-6.9079,-5.9996,0;-4.3076,-5.9919,0;-.2358,-4.6637,0;-.5696,-6.1261,0;-6.9135,-4.495,0;-3.1025,-5.548,0;1.3004,-1.7476,0;-2.3875,-1.7195,0;-2.9833,-1.9033,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;
Duplicates	DB13643_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13643_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13643_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13643_p0.sdf