CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07180_t0 (6567)

Formula C₁₇H₁₆ClN₃O₂

MW 329.79

InChIKey FIRPCWHHIWFKCD-PXPUHDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.66

logP 3.6661

PSA 73.99

MR 94.4276

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.05804

PM7_Total_Energy_ev -3720.4867

PM7_Electronic_Energy_ev -26737.49724

PM7_Dipole_Debye 3.90772

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.727

PM7_LUMO_Energy_ev -1.413

PM7_COSMO_Area_square_ang 339.4

PM7_COSMO_Volue_cubic_ang 373.8

PM7_Electron_Affinity_ev 1.413

PM7_Ionization_Energy_ev 8.727

PM7_Energy_Gap_ev 7.314

PM7_Global_Hardness_ev 3.657

PM7_Global_Softness_ev 0.27344818156959255

PM7_Chemical_Potential_ev -5.07

PM7_Electronigativity_ev 5.07

PM7_Back_Donation_Energy_ev -0.91425

PM7_Electrophilicity_ev 3.51447908121411

OPENEYE_Name 5-[(~{Z})-(5-chloro-2-oxo-indolin-3-ylidene)methyl]-~{N},2,4-trimethyl-1~{H}-pyrrole-3-carboxamide

SMILES c1cc(cc2c1NC(=O)C2=Cc3c(c(c([nH]3)C)C(=O)NC)C)Cl

Canonical_SMILES CNC(=O)c1c(C)[nH]c(c1C)/C=C/1C(=O)Nc2c1cc(Cl)cc2

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/h4-7,20H,1-3H3,(H,19,23)(H,21,22)/f/h19,21H

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/h4-7,20H,1-3H3,(H,19,23)(H,21,22)/b12-7-

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;;s5;s1d4;s2d3;d6;d5;s4;s11;s9w11;s5;s6;s10;;s9s10;s7s12;s14s17;d12;d14;s8;s1;s2;s3;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;/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;7.4425,-1.5126,0;7.0375,-.5983,0;7.6971,-.853,0;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;

Duplicates DB07180_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07180_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07180_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07180_t0.sdf

Formula	C₁₇H₁₆ClN₃O₂
MW	329.79
InChIKey	FIRPCWHHIWFKCD-PXPUHDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.66
logP	3.6661
PSA	73.99
MR	94.4276
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.05804
PM7_Total_Energy_ev	-3720.4867
PM7_Electronic_Energy_ev	-26737.49724
PM7_Dipole_Debye	3.90772
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.727
PM7_LUMO_Energy_ev	-1.413
PM7_COSMO_Area_square_ang	339.4
PM7_COSMO_Volue_cubic_ang	373.8
PM7_Electron_Affinity_ev	1.413
PM7_Ionization_Energy_ev	8.727
PM7_Energy_Gap_ev	7.314
PM7_Global_Hardness_ev	3.657
PM7_Global_Softness_ev	0.27344818156959255
PM7_Chemical_Potential_ev	-5.07
PM7_Electronigativity_ev	5.07
PM7_Back_Donation_Energy_ev	-0.91425
PM7_Electrophilicity_ev	3.51447908121411
OPENEYE_Name	5-[(~{Z})-(5-chloro-2-oxo-indolin-3-ylidene)methyl]-~{N},2,4-trimethyl-1~{H}-pyrrole-3-carboxamide
SMILES	c1cc(cc2c1NC(=O)C2=Cc3c(c(c([nH]3)C)C(=O)NC)C)Cl
Canonical_SMILES	CNC(=O)c1c(C)[nH]c(c1C)/C=C/1C(=O)Nc2c1cc(Cl)cc2
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/h4-7,20H,1-3H3,(H,19,23)(H,21,22)/f/h19,21H
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/h4-7,20H,1-3H3,(H,19,23)(H,21,22)/b12-7-
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;;s5;s1d4;s2d3;d6;d5;s4;s11;s9w11;s5;s6;s10;;s9s10;s7s12;s14s17;d12;d14;s8;s1;s2;s3;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;/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;7.4425,-1.5126,0;7.0375,-.5983,0;7.6971,-.853,0;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;
Duplicates	DB07180_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07180_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07180_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07180_t0.sdf