CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07226 (6621)

Formula C₂₁H₁₂ClN₃O₃

MW 389.8

InChIKey JWZVNUNTFNELHL-HPRFPMAVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.64

logP 4.5582

PSA 94.82

MR 111.728

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.29808

PM7_Total_Energy_ev -4452.1862

PM7_Electronic_Energy_ev -34173.21423

PM7_Dipole_Debye 2.98361

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.616

PM7_LUMO_Energy_ev -1.635

PM7_COSMO_Area_square_ang 359.83

PM7_COSMO_Volue_cubic_ang 416.43

PM7_Electron_Affinity_ev 1.635

PM7_Ionization_Energy_ev 8.616

PM7_Energy_Gap_ev 6.981

PM7_Global_Hardness_ev 3.4905

PM7_Global_Softness_ev 0.28649190660363844

PM7_Chemical_Potential_ev -5.1255

PM7_Electronigativity_ev 5.1255

PM7_Back_Donation_Energy_ev -0.872625

PM7_Electrophilicity_ev 3.7631786635152555

OPENEYE_Name ~{N}-[4-(2-chlorophenyl)-1,3-dioxo-6~{H}-pyrrolo[3,4-c]carbazol-9-yl]formamide

SMILES c1ccc(c(c1)c2cc3c(c4cc(ccc4[nH]3)NC=O)c5c2C(=O)NC5=O)Cl

Canonical_SMILES O=CNc1ccc2c(c1)c1c([nH]2)cc(c2c1c(=O)[nH]c2=O)c1ccccc1Cl

InChI 1/C21H12ClN3O3/c22-14-4-2-1-3-11(14)12-8-16-17(19-18(12)20(27)25-21(19)28)13-7-10(23-9-26)5-6-15(13)24-16/h1-9,24H,(H,23,26)(H,25,27,28)/f/h23,25H

InChI_3D 1S/C21H12ClN3O3/c22-14-4-2-1-3-11(14)12-8-16-17(19-18(12)20(27)25-21(19)28)13-7-10(23-9-26)5-6-15(13)24-16/h1-9,24H,(H,23,26)(H,25,27,28)

AuxInfo 1/1/N:1,2,3,6,5,4,7,8,21,17,11,12,9,18,15,16,10,14,13,20,19,28,24,22,23,27,26,25/F:m/rA:40nCCCCCCCCCCCCCCCCCCCCCNNNOOOClHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;;s7;s9;d3;d8s11;s10;s12d13;s4d9;s8d10;s5d7;d6s11;s13;s14;;s15s16;s19s20;s17s21;d19;d20;d21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s21;s22;s23;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;5.0519,5.7571,0;6.0461,5.6496,0;-.8675,1.5027,0;5.8599,3.9276,0;2.3886,3.3732,0;4.8657,4.035,0;4.1206,3.3681,0;.8675,1.5027,0;2.3856,2.3732,0;4.1177,2.3681,0;3.2502,1.8707,0;4.4617,4.9498,0;3.2561,3.8707,0;6.4501,4.7349,0;0,2.0104,0;4.8588,1.6968,0;3.4552,.8919,0;8.0345,5.4347,0;3.4669,4.8482,0;4.4494,.7845,0;7.4443,4.6274,0;5.8376,1.9018,0;2.7839,.1507,0;7.6304,6.3494,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;4.8498,6.2144,0;6.3412,6.0532,0;-1.3012,1.7514,0;6.062,3.4702,0;1.9563,3.6245,0;8.5316,5.3809,0;3.1334,5.2208,0;4.6981,.3507,0;7.6463,4.17,0;

Duplicates DB07226

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07226.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07226.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07226.sdf

Formula	C₂₁H₁₂ClN₃O₃
MW	389.8
InChIKey	JWZVNUNTFNELHL-HPRFPMAVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.64
logP	4.5582
PSA	94.82
MR	111.728
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.29808
PM7_Total_Energy_ev	-4452.1862
PM7_Electronic_Energy_ev	-34173.21423
PM7_Dipole_Debye	2.98361
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.616
PM7_LUMO_Energy_ev	-1.635
PM7_COSMO_Area_square_ang	359.83
PM7_COSMO_Volue_cubic_ang	416.43
PM7_Electron_Affinity_ev	1.635
PM7_Ionization_Energy_ev	8.616
PM7_Energy_Gap_ev	6.981
PM7_Global_Hardness_ev	3.4905
PM7_Global_Softness_ev	0.28649190660363844
PM7_Chemical_Potential_ev	-5.1255
PM7_Electronigativity_ev	5.1255
PM7_Back_Donation_Energy_ev	-0.872625
PM7_Electrophilicity_ev	3.7631786635152555
OPENEYE_Name	~{N}-[4-(2-chlorophenyl)-1,3-dioxo-6~{H}-pyrrolo[3,4-c]carbazol-9-yl]formamide
SMILES	c1ccc(c(c1)c2cc3c(c4cc(ccc4[nH]3)NC=O)c5c2C(=O)NC5=O)Cl
Canonical_SMILES	O=CNc1ccc2c(c1)c1c([nH]2)cc(c2c1c(=O)[nH]c2=O)c1ccccc1Cl
InChI	1/C21H12ClN3O3/c22-14-4-2-1-3-11(14)12-8-16-17(19-18(12)20(27)25-21(19)28)13-7-10(23-9-26)5-6-15(13)24-16/h1-9,24H,(H,23,26)(H,25,27,28)/f/h23,25H
InChI_3D	1S/C21H12ClN3O3/c22-14-4-2-1-3-11(14)12-8-16-17(19-18(12)20(27)25-21(19)28)13-7-10(23-9-26)5-6-15(13)24-16/h1-9,24H,(H,23,26)(H,25,27,28)
AuxInfo	1/1/N:1,2,3,6,5,4,7,8,21,17,11,12,9,18,15,16,10,14,13,20,19,28,24,22,23,27,26,25/F:m/rA:40nCCCCCCCCCCCCCCCCCCCCCNNNOOOClHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;;s7;s9;d3;d8s11;s10;s12d13;s4d9;s8d10;s5d7;d6s11;s13;s14;;s15s16;s19s20;s17s21;d19;d20;d21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s21;s22;s23;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;5.0519,5.7571,0;6.0461,5.6496,0;-.8675,1.5027,0;5.8599,3.9276,0;2.3886,3.3732,0;4.8657,4.035,0;4.1206,3.3681,0;.8675,1.5027,0;2.3856,2.3732,0;4.1177,2.3681,0;3.2502,1.8707,0;4.4617,4.9498,0;3.2561,3.8707,0;6.4501,4.7349,0;0,2.0104,0;4.8588,1.6968,0;3.4552,.8919,0;8.0345,5.4347,0;3.4669,4.8482,0;4.4494,.7845,0;7.4443,4.6274,0;5.8376,1.9018,0;2.7839,.1507,0;7.6304,6.3494,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;4.8498,6.2144,0;6.3412,6.0532,0;-1.3012,1.7514,0;6.062,3.4702,0;1.9563,3.6245,0;8.5316,5.3809,0;3.1334,5.2208,0;4.6981,.3507,0;7.6463,4.17,0;
Duplicates	DB07226
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07226.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07226.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07226.sdf