CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00845 (960)

Formula C₂₇H₂₂Cl₂N₄

MW 473.4

InChIKey WDQPAMHFFCXSNU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.83

logP 7.6112

PSA 42.21

MR 139.181

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 124.92932

PM7_Total_Energy_ev -4890.10873

PM7_Electronic_Energy_ev -43936.52003

PM7_Dipole_Debye 5.65525

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.14

PM7_LUMO_Energy_ev -1.357

PM7_COSMO_Area_square_ang 466.16

PM7_COSMO_Volue_cubic_ang 544.23

PM7_Electron_Affinity_ev 1.357

PM7_Ionization_Energy_ev 8.14

PM7_Energy_Gap_ev 6.783

PM7_Global_Hardness_ev 3.3915

PM7_Global_Softness_ev 0.2948547840188707

PM7_Chemical_Potential_ev -4.7485

PM7_Electronigativity_ev 4.7485

PM7_Back_Donation_Energy_ev -0.847875

PM7_Electrophilicity_ev 3.324230023588383

OPENEYE_Name (3~{E})-~{N},5-bis(4-chlorophenyl)-3-isopropylimino-phenazin-2-amine

SMILES c1ccc2c(c1)nc-3cc(c(=NC(C)C)cc3n2c4ccc(cc4)Cl)Nc5ccc(cc5)Cl

Canonical_SMILES Clc1ccc(cc1)Nc1cc2nc3ccccc3n(c2c/c/1=NC(C)C)c1ccc(cc1)Cl

InChI 1/C27H22Cl2N4/c1-17(2)30-24-16-27-25(15-23(24)31-20-11-7-18(28)8-12-20)32-22-5-3-4-6-26(22)33(27)21-13-9-19(29)10-14-21/h3-17,31H,1-2H3

InChI_3D 1S/C27H22Cl2N4/c1-17(2)30-24-16-27-25(15-23(24)31-20-11-7-18(28)8-12-20)32-22-5-3-4-6-26(22)33(27)21-13-9-19(29)10-14-21/h3-17,31H,1-2H3/b30-24+

AuxInfo 1/0/N:25,26,1,2,3,4,11,12,9,10,7,8,5,6,20,19,27,18,17,16,14,13,22,24,23,15,21,33,32,29,31,28,30/E:(1,2)(7,8)(9,10)(11,12)(13,14)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNClClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;d5;s6;d7;s8;d3;s5d6;d4s13;s7d8;s9d10;s11d12;;;d19;d20;s20s21;s19s22;;;s25s26;s13d23;w24s27;s14s15s21;s16s22;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s20;s25;s25;s25;s26;s26;s26;s27;s31;/rC:;0,1.0056,0;.8679,-.4978,0;.8679,1.5134,0;1.7277,3.7575,0;3.4627,3.7621,0;6.9466,-2.7489,0;5.2116,-2.7472,0;1.725,4.7627,0;3.46,4.7673,0;6.9456,-3.7541,0;5.2106,-3.7524,0;1.7371,0,0;2.5965,3.2623,0;1.7358,1.0056,0;6.0796,-2.2506,0;2.5912,5.2727,0;6.0776,-4.261,0;4.3415,1.5149,0;4.3422,-.5013,0;3.4735,1.0078,0;5.2158,.0003,0;3.4738,-.0003,0;5.2154,1.0084,0;7.0824,2.5072,0;5.0824,2.5085,0;6.0824,2.5078,0;2.6038,-.4989,0;6.0817,1.5078,0;2.6012,1.5123,0;6.0813,-.5006,0;2.5885,6.2727,0;6.0766,-5.261,0;-.4327,-.2506,0;-.4337,1.2543,0;.8677,-.9978,0;.8679,2.0134,0;1.2957,3.5057,0;3.896,3.5126,0;7.3795,-2.4987,0;4.7792,-2.4961,0;1.2906,5.0102,0;3.8931,5.0172,0;7.3791,-4.0033,0;4.7766,-4.0007,0;4.3406,2.0149,0;4.3417,-1.0013,0;7.0827,3.0072,0;7.0821,2.0072,0;7.5824,2.5069,0;5.0821,2.0085,0;5.0827,3.0085,0;4.5824,2.5088,0;6.0827,3.0078,0;6.5146,-.251,0;

Duplicates DB00845

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00845.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00845.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00845.sdf

Formula	C₂₇H₂₂Cl₂N₄
MW	473.4
InChIKey	WDQPAMHFFCXSNU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.83
logP	7.6112
PSA	42.21
MR	139.181
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	124.92932
PM7_Total_Energy_ev	-4890.10873
PM7_Electronic_Energy_ev	-43936.52003
PM7_Dipole_Debye	5.65525
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.14
PM7_LUMO_Energy_ev	-1.357
PM7_COSMO_Area_square_ang	466.16
PM7_COSMO_Volue_cubic_ang	544.23
PM7_Electron_Affinity_ev	1.357
PM7_Ionization_Energy_ev	8.14
PM7_Energy_Gap_ev	6.783
PM7_Global_Hardness_ev	3.3915
PM7_Global_Softness_ev	0.2948547840188707
PM7_Chemical_Potential_ev	-4.7485
PM7_Electronigativity_ev	4.7485
PM7_Back_Donation_Energy_ev	-0.847875
PM7_Electrophilicity_ev	3.324230023588383
OPENEYE_Name	(3~{E})-~{N},5-bis(4-chlorophenyl)-3-isopropylimino-phenazin-2-amine
SMILES	c1ccc2c(c1)nc-3cc(c(=NC(C)C)cc3n2c4ccc(cc4)Cl)Nc5ccc(cc5)Cl
Canonical_SMILES	Clc1ccc(cc1)Nc1cc2nc3ccccc3n(c2c/c/1=NC(C)C)c1ccc(cc1)Cl
InChI	1/C27H22Cl2N4/c1-17(2)30-24-16-27-25(15-23(24)31-20-11-7-18(28)8-12-20)32-22-5-3-4-6-26(22)33(27)21-13-9-19(29)10-14-21/h3-17,31H,1-2H3
InChI_3D	1S/C27H22Cl2N4/c1-17(2)30-24-16-27-25(15-23(24)31-20-11-7-18(28)8-12-20)32-22-5-3-4-6-26(22)33(27)21-13-9-19(29)10-14-21/h3-17,31H,1-2H3/b30-24+
AuxInfo	1/0/N:25,26,1,2,3,4,11,12,9,10,7,8,5,6,20,19,27,18,17,16,14,13,22,24,23,15,21,33,32,29,31,28,30/E:(1,2)(7,8)(9,10)(11,12)(13,14)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNClClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;d5;s6;d7;s8;d3;s5d6;d4s13;s7d8;s9d10;s11d12;;;d19;d20;s20s21;s19s22;;;s25s26;s13d23;w24s27;s14s15s21;s16s22;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s20;s25;s25;s25;s26;s26;s26;s27;s31;/rC:;0,1.0056,0;.8679,-.4978,0;.8679,1.5134,0;1.7277,3.7575,0;3.4627,3.7621,0;6.9466,-2.7489,0;5.2116,-2.7472,0;1.725,4.7627,0;3.46,4.7673,0;6.9456,-3.7541,0;5.2106,-3.7524,0;1.7371,0,0;2.5965,3.2623,0;1.7358,1.0056,0;6.0796,-2.2506,0;2.5912,5.2727,0;6.0776,-4.261,0;4.3415,1.5149,0;4.3422,-.5013,0;3.4735,1.0078,0;5.2158,.0003,0;3.4738,-.0003,0;5.2154,1.0084,0;7.0824,2.5072,0;5.0824,2.5085,0;6.0824,2.5078,0;2.6038,-.4989,0;6.0817,1.5078,0;2.6012,1.5123,0;6.0813,-.5006,0;2.5885,6.2727,0;6.0766,-5.261,0;-.4327,-.2506,0;-.4337,1.2543,0;.8677,-.9978,0;.8679,2.0134,0;1.2957,3.5057,0;3.896,3.5126,0;7.3795,-2.4987,0;4.7792,-2.4961,0;1.2906,5.0102,0;3.8931,5.0172,0;7.3791,-4.0033,0;4.7766,-4.0007,0;4.3406,2.0149,0;4.3417,-1.0013,0;7.0827,3.0072,0;7.0821,2.0072,0;7.5824,2.5069,0;5.0821,2.0085,0;5.0827,3.0085,0;4.5824,2.5088,0;6.0827,3.0078,0;6.5146,-.251,0;
Duplicates	DB00845
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00845.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00845.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00845.sdf