CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178133 (94290)

Formula C₂₀H₁₀Cl₂N₂O₂

MW 381.22

InChIKey BFEJTCHFLJECJN-DVIAZDKANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 40

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.18

logP 4.9828

PSA 65.72

MR 107.727

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.80275

PM7_Total_Energy_ev -4088.32985

PM7_Electronic_Energy_ev -29849.82754

PM7_Dipole_Debye 0.00277

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -8.448

PM7_LUMO_Energy_ev -1.553

PM7_COSMO_Area_square_ang 345.62

PM7_COSMO_Volue_cubic_ang 390.43

PM7_Electron_Affinity_ev 1.553

PM7_Ionization_Energy_ev 8.448

PM7_Energy_Gap_ev 6.895

PM7_Global_Hardness_ev 3.4475

PM7_Global_Softness_ev 0.290065264684554

PM7_Chemical_Potential_ev -5.0005

PM7_Electronigativity_ev 5.0005

PM7_Back_Donation_Energy_ev -0.861875

PM7_Electrophilicity_ev 3.626541007976795

OPENEYE_Name 4,11-dichloro-5,12-dihydroquinolino[2,3-b]acridine-7,14-dione

SMILES c1cc2c(c(c1)Cl)[nH]c3cc4c(cc3c2=O)[nH]c5c(c4=O)cccc5Cl

Canonical_SMILES Clc1cccc2c1[nH]c1cc3c(cc1c2=O)[nH]c1c(c3=O)cccc1Cl

InChI 1/C20H10Cl2N2O2/c21-13-5-1-3-9-17(13)23-15-8-12-16(7-11(15)19(9)25)24-18-10(20(12)26)4-2-6-14(18)22/h1-8H,(H,23,25)(H,24,26)/f/h23-24H

InChI_3D 1S/C20H10Cl2N2O2/c21-13-5-1-3-9-17(13)23-15-8-12-16(7-11(15)19(9)25)24-18-10(20(12)26)4-2-6-14(18)22/h1-8H,(H,23,25)(H,24,26)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,17,18,13,14,15,16,19,20,25,26,21,22,23,24/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/gE:(1,2)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCCCCCNNOOClClHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3;s4;d7;s8;d8s11;s7d12;d9;d10;d5s15;d6s16;s9s11;s10s12;s13s15;s14s16;d19;d20;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s21;s22;/rC:0,1.0056,0;8.6985,-.0191,0;.8679,1.5134,0;7.8204,-.5171,0;;8.7036,.991,0;4.3414,1.5149,0;4.3422,-.5012,0;1.7357,1.0056,0;6.953,-.0104,0;3.4734,1.0078,0;5.2104,0,0;3.4738,-.0003,0;5.2154,1.0084,0;1.7371,0,0;6.958,.9998,0;.8679,-.4978,0;7.8306,1.5033,0;2.6012,1.5123,0;6.0765,-.5057,0;2.6037,-.4989,0;6.0865,1.5111,0;2.5986,2.5123,0;6.0694,-1.5057,0;.8676,-1.4978,0;7.8343,2.5033,0;-.4337,1.2543,0;9.1299,-.2719,0;.8679,2.0134,0;7.8172,-1.0171,0;-.4327,-.2506,0;9.1381,1.2384,0;4.3405,2.0149,0;4.3423,-1.0012,0;2.6032,-.9989,0;6.0883,2.0111,0;

Duplicates ChEBI178133

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178133.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178133.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178133.sdf

Formula	C₂₀H₁₀Cl₂N₂O₂
MW	381.22
InChIKey	BFEJTCHFLJECJN-DVIAZDKANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	40
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.18
logP	4.9828
PSA	65.72
MR	107.727
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.80275
PM7_Total_Energy_ev	-4088.32985
PM7_Electronic_Energy_ev	-29849.82754
PM7_Dipole_Debye	0.00277
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-8.448
PM7_LUMO_Energy_ev	-1.553
PM7_COSMO_Area_square_ang	345.62
PM7_COSMO_Volue_cubic_ang	390.43
PM7_Electron_Affinity_ev	1.553
PM7_Ionization_Energy_ev	8.448
PM7_Energy_Gap_ev	6.895
PM7_Global_Hardness_ev	3.4475
PM7_Global_Softness_ev	0.290065264684554
PM7_Chemical_Potential_ev	-5.0005
PM7_Electronigativity_ev	5.0005
PM7_Back_Donation_Energy_ev	-0.861875
PM7_Electrophilicity_ev	3.626541007976795
OPENEYE_Name	4,11-dichloro-5,12-dihydroquinolino[2,3-b]acridine-7,14-dione
SMILES	c1cc2c(c(c1)Cl)[nH]c3cc4c(cc3c2=O)[nH]c5c(c4=O)cccc5Cl
Canonical_SMILES	Clc1cccc2c1[nH]c1cc3c(cc1c2=O)[nH]c1c(c3=O)cccc1Cl
InChI	1/C20H10Cl2N2O2/c21-13-5-1-3-9-17(13)23-15-8-12-16(7-11(15)19(9)25)24-18-10(20(12)26)4-2-6-14(18)22/h1-8H,(H,23,25)(H,24,26)/f/h23-24H
InChI_3D	1S/C20H10Cl2N2O2/c21-13-5-1-3-9-17(13)23-15-8-12-16(7-11(15)19(9)25)24-18-10(20(12)26)4-2-6-14(18)22/h1-8H,(H,23,25)(H,24,26)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,17,18,13,14,15,16,19,20,25,26,21,22,23,24/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/gE:(1,2)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCCCCCNNOOClClHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3;s4;d7;s8;d8s11;s7d12;d9;d10;d5s15;d6s16;s9s11;s10s12;s13s15;s14s16;d19;d20;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s21;s22;/rC:0,1.0056,0;8.6985,-.0191,0;.8679,1.5134,0;7.8204,-.5171,0;;8.7036,.991,0;4.3414,1.5149,0;4.3422,-.5012,0;1.7357,1.0056,0;6.953,-.0104,0;3.4734,1.0078,0;5.2104,0,0;3.4738,-.0003,0;5.2154,1.0084,0;1.7371,0,0;6.958,.9998,0;.8679,-.4978,0;7.8306,1.5033,0;2.6012,1.5123,0;6.0765,-.5057,0;2.6037,-.4989,0;6.0865,1.5111,0;2.5986,2.5123,0;6.0694,-1.5057,0;.8676,-1.4978,0;7.8343,2.5033,0;-.4337,1.2543,0;9.1299,-.2719,0;.8679,2.0134,0;7.8172,-1.0171,0;-.4327,-.2506,0;9.1381,1.2384,0;4.3405,2.0149,0;4.3423,-1.0012,0;2.6032,-.9989,0;6.0883,2.0111,0;
Duplicates	ChEBI178133
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178133.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178133.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178133.sdf