CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07180_t1 (6568)

Formula C₁₇H₁₆ClN₃O₂

MW 329.79

InChIKey PUMQSZKLPQSKLA-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.48

logP 2.153

PSA 80.91

MR 92.4256

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.35837

PM7_Total_Energy_ev -3718.60303

PM7_Electronic_Energy_ev -27461.31435

PM7_Dipole_Debye 6.74602

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.958

PM7_LUMO_Energy_ev -0.861

PM7_COSMO_Area_square_ang 333.99

PM7_COSMO_Volue_cubic_ang 378.97

PM7_Electron_Affinity_ev 0.861

PM7_Ionization_Energy_ev 7.958

PM7_Energy_Gap_ev 7.097

PM7_Global_Hardness_ev 3.5485

PM7_Global_Softness_ev 0.2818092151613358

PM7_Chemical_Potential_ev -4.4095

PM7_Electronigativity_ev 4.4095

PM7_Back_Donation_Energy_ev -0.887125

PM7_Electrophilicity_ev 2.7397055445963083

OPENEYE_Name (5~{E})-5-[(5-chloro-2-hydroxy-1~{H}-indol-3-yl)methylene]-~{N},4-dimethyl-2-methylene-pyrrole-3-carboxamide

SMILES c1cc(cc2c1[nH]c(c2C=c3c(c(c(=C)[nH]3)C(=O)NC)C)O)Cl

Canonical_SMILES CNC(=O)c1c(=C)[nH]/c(=C/c2c(O)[nH]c3c2cc(Cl)cc3)/c1C

InChI 1/C17H16ClN3O2/c1-8-14(20-9(2)15(8)17(23)19-3)7-12-11-6-10(18)4-5-13(11)21-16(12)22/h4-7,20-22H,2H2,1,3H3,(H,19,23)/f/h19H

InChI_3D 1S/C17H16ClN3O2/c1-8-14(20-9(2)15(8)17(23)19-3)7-12-11-6-10(18)4-5-13(11)21-16(12)22/h4-7,20-22H,2H2,1,3H3,(H,19,23)/b14-7+

AuxInfo 1/1/N:15,16,17,2,1,3,13,6,10,8,4,11,7,9,5,12,14,23,20,18,19,21,22/F:m/rA:39nCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHH/rB:d1;;s3;;d5;s1d4;s2d3;s6;s5;s4;d11;w9s11;s5;s6;d10;;s9s10;s7s12;s14s17;s12;d14;s8;s1;s2;s3;s13;s15;s15;s15;s16;s16;s17;s17;s17;s18;s19;s20;s21;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;1.736,-.0012,0;6.1189,-2.4388,0;5.1228,-2.5421,0;1.736,1.0058,0;;4.7145,-1.6275,0;6.3257,-1.4605,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,-1.2636,0;6.788,-3.1821,0;4.6226,-3.408,0;7.24,-1.0555,0;7.1478,-4.8763,0;5.4618,-.9561,0;2.6938,1.3169,0;6.4788,-4.1331,0;4.2858,.5024,0;7.7661,-2.9743,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;2.6682,-1.6351,0;5.0555,-3.6581,0;4.3725,-3.8409,0;4.1896,-3.1579,0;7.6439,-1.3501,0;7.2932,-.5583,0;6.7762,-5.2108,0;7.5195,-4.5418,0;7.4824,-5.248,0;5.411,-.4587,0;2.8483,1.7924,0;5.9897,-4.237,0;4.5358,.9354,0;

Duplicates DB07180_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07180_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07180_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07180_t1.sdf

Formula	C₁₇H₁₆ClN₃O₂
MW	329.79
InChIKey	PUMQSZKLPQSKLA-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.48
logP	2.153
PSA	80.91
MR	92.4256
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.35837
PM7_Total_Energy_ev	-3718.60303
PM7_Electronic_Energy_ev	-27461.31435
PM7_Dipole_Debye	6.74602
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.958
PM7_LUMO_Energy_ev	-0.861
PM7_COSMO_Area_square_ang	333.99
PM7_COSMO_Volue_cubic_ang	378.97
PM7_Electron_Affinity_ev	0.861
PM7_Ionization_Energy_ev	7.958
PM7_Energy_Gap_ev	7.097
PM7_Global_Hardness_ev	3.5485
PM7_Global_Softness_ev	0.2818092151613358
PM7_Chemical_Potential_ev	-4.4095
PM7_Electronigativity_ev	4.4095
PM7_Back_Donation_Energy_ev	-0.887125
PM7_Electrophilicity_ev	2.7397055445963083
OPENEYE_Name	(5~{E})-5-[(5-chloro-2-hydroxy-1~{H}-indol-3-yl)methylene]-~{N},4-dimethyl-2-methylene-pyrrole-3-carboxamide
SMILES	c1cc(cc2c1[nH]c(c2C=c3c(c(c(=C)[nH]3)C(=O)NC)C)O)Cl
Canonical_SMILES	CNC(=O)c1c(=C)[nH]/c(=C/c2c(O)[nH]c3c2cc(Cl)cc3)/c1C
InChI	1/C17H16ClN3O2/c1-8-14(20-9(2)15(8)17(23)19-3)7-12-11-6-10(18)4-5-13(11)21-16(12)22/h4-7,20-22H,2H2,1,3H3,(H,19,23)/f/h19H
InChI_3D	1S/C17H16ClN3O2/c1-8-14(20-9(2)15(8)17(23)19-3)7-12-11-6-10(18)4-5-13(11)21-16(12)22/h4-7,20-22H,2H2,1,3H3,(H,19,23)/b14-7+
AuxInfo	1/1/N:15,16,17,2,1,3,13,6,10,8,4,11,7,9,5,12,14,23,20,18,19,21,22/F:m/rA:39nCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHH/rB:d1;;s3;;d5;s1d4;s2d3;s6;s5;s4;d11;w9s11;s5;s6;d10;;s9s10;s7s12;s14s17;s12;d14;s8;s1;s2;s3;s13;s15;s15;s15;s16;s16;s17;s17;s17;s18;s19;s20;s21;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;1.736,-.0012,0;6.1189,-2.4388,0;5.1228,-2.5421,0;1.736,1.0058,0;;4.7145,-1.6275,0;6.3257,-1.4605,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,-1.2636,0;6.788,-3.1821,0;4.6226,-3.408,0;7.24,-1.0555,0;7.1478,-4.8763,0;5.4618,-.9561,0;2.6938,1.3169,0;6.4788,-4.1331,0;4.2858,.5024,0;7.7661,-2.9743,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;2.6682,-1.6351,0;5.0555,-3.6581,0;4.3725,-3.8409,0;4.1896,-3.1579,0;7.6439,-1.3501,0;7.2932,-.5583,0;6.7762,-5.2108,0;7.5195,-4.5418,0;7.4824,-5.248,0;5.411,-.4587,0;2.8483,1.7924,0;5.9897,-4.237,0;4.5358,.9354,0;
Duplicates	DB07180_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07180_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07180_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07180_t1.sdf