CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13941_p0 (11714)

Formula C₂₉H₃₂Cl₂N₆

MW 535.52

InChIKey UCRHFBCYFMIWHC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 74

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 4.47

logP 5.4299

PSA 38.74

MR 168.719

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 124.68897

PM7_Total_Energy_ev -5642.75047

PM7_Electronic_Energy_ev -53096.0437

PM7_Dipole_Debye 2.92491

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.796

PM7_LUMO_Energy_ev -1.178

PM7_COSMO_Area_square_ang 531.07

PM7_COSMO_Volue_cubic_ang 633.93

PM7_Electron_Affinity_ev 1.178

PM7_Ionization_Energy_ev 8.796

PM7_Energy_Gap_ev 7.618

PM7_Global_Hardness_ev 3.809

PM7_Global_Softness_ev 0.26253609871357314

PM7_Chemical_Potential_ev -4.987

PM7_Electronigativity_ev 4.987

PM7_Back_Donation_Energy_ev -0.95225

PM7_Electrophilicity_ev 3.264658571803623

OPENEYE_Name 7-chloro-4-[4-[3-[4-(7-chloro-4-quinolyl)piperazin-1-yl]propyl]piperazin-1-yl]quinoline

SMILES c1cc(cc2c1c(ccn2)N3CCN(CC3)CCCN4CCN(CC4)c5ccnc6c5ccc(c6)Cl)Cl

Canonical_SMILES Clc1ccc2c(c1)nccc2N1CCN(CC1)CCCN1CCN(CC1)c1ccnc2c1ccc(c2)Cl

InChI 1/C29H32Cl2N6/c30-22-2-4-24-26(20-22)32-8-6-28(24)36-16-12-34(13-17-36)10-1-11-35-14-18-37(19-15-35)29-7-9-33-27-21-23(31)3-5-25(27)29/h2-9,20-21H,1,10-19H2

InChI_3D 1S/C29H32Cl2N6/c30-22-2-4-24-26(20-22)32-8-6-28(24)36-16-12-34(13-17-36)10-1-11-35-14-18-37(19-15-35)29-7-9-33-27-21-23(31)3-5-25(27)29/h2-9,20-21H,1,10-19H2

AuxInfo 1/0/N:27,3,4,1,2,5,6,9,10,28,29,23,24,25,26,19,20,21,22,7,8,17,18,11,12,13,14,15,16,36,37,30,31,34,35,32,33/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13,14,15)(16,17,18,19)(20,21)(22,23)(24,25)(26,27)(28,29)(30,31)(32,33)(34,35)(36,37)/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;d5;d6;s1;s2;s7s11;s8s12;s5d11;s6d12;s3d7;s4d8;;;;;s19;s20;s21;s22;;s27;s27;s9d13;s10d14;s15s19s20;s16s21s22;s23s24s28;s25s26s29;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;/rC:.8707,-.4993,0;4.2729,-12.0315,0;;5.1436,-12.5308,0;3.4805,-.0073,0;1.6631,-12.5235,0;.8707,1.5185,0;4.2729,-14.0493,0;3.4848,1.0014,0;1.6588,-13.5322,0;1.7371,0,0;3.4065,-12.5308,0;1.7414,1.0089,0;3.4022,-13.5397,0;2.6039,-.5053,0;2.5397,-12.0255,0;0,1.0089,0;5.1436,-13.5397,0;3.4588,-2.7577,0;1.724,-2.748,0;1.6848,-9.7731,0;3.4196,-9.7828,0;3.4531,-3.7628,0;1.7184,-3.7531,0;1.6904,-8.768,0;3.4252,-8.7777,0;2.5718,-6.2654,0;2.5774,-5.2654,0;2.5662,-7.2654,0;2.6125,1.5125,0;2.5311,-14.0433,0;2.5941,-2.2553,0;2.5494,-10.2755,0;2.5829,-4.2654,0;2.5606,-8.2654,0;-.8675,1.5063,0;6.0111,-14.0372,0;.8712,-.9993,0;4.2723,-11.5315,0;-.4326,-.2506,0;5.5762,-12.2802,0;3.9121,-.2597,0;1.2315,-12.2711,0;.8707,2.0185,0;4.2729,-14.5493,0;3.9191,1.2491,0;1.2244,-13.7799,0;3.6315,-2.2885,0;3.9507,-2.8468,0;1.231,-2.8317,0;1.5565,-2.2769,0;1.512,-10.2423,0;1.1928,-9.684,0;3.9125,-9.6992,0;3.5871,-10.2539,0;3.9459,-3.6778,0;3.6233,-4.2329,0;1.5429,-4.2213,0;1.2266,-3.6626,0;1.1977,-8.8531,0;1.5202,-8.2979,0;3.6006,-8.3095,0;3.9169,-8.8682,0;3.0718,-6.2682,0;2.0718,-6.2626,0;2.0774,-5.2626,0;3.0773,-5.2682,0;3.0662,-7.2682,0;2.0662,-7.2626,0;

Duplicates DB13941_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13941_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13941_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13941_p0.sdf

Formula	C₂₉H₃₂Cl₂N₆
MW	535.52
InChIKey	UCRHFBCYFMIWHC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	74
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	4.47
logP	5.4299
PSA	38.74
MR	168.719
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	124.68897
PM7_Total_Energy_ev	-5642.75047
PM7_Electronic_Energy_ev	-53096.0437
PM7_Dipole_Debye	2.92491
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.796
PM7_LUMO_Energy_ev	-1.178
PM7_COSMO_Area_square_ang	531.07
PM7_COSMO_Volue_cubic_ang	633.93
PM7_Electron_Affinity_ev	1.178
PM7_Ionization_Energy_ev	8.796
PM7_Energy_Gap_ev	7.618
PM7_Global_Hardness_ev	3.809
PM7_Global_Softness_ev	0.26253609871357314
PM7_Chemical_Potential_ev	-4.987
PM7_Electronigativity_ev	4.987
PM7_Back_Donation_Energy_ev	-0.95225
PM7_Electrophilicity_ev	3.264658571803623
OPENEYE_Name	7-chloro-4-[4-[3-[4-(7-chloro-4-quinolyl)piperazin-1-yl]propyl]piperazin-1-yl]quinoline
SMILES	c1cc(cc2c1c(ccn2)N3CCN(CC3)CCCN4CCN(CC4)c5ccnc6c5ccc(c6)Cl)Cl
Canonical_SMILES	Clc1ccc2c(c1)nccc2N1CCN(CC1)CCCN1CCN(CC1)c1ccnc2c1ccc(c2)Cl
InChI	1/C29H32Cl2N6/c30-22-2-4-24-26(20-22)32-8-6-28(24)36-16-12-34(13-17-36)10-1-11-35-14-18-37(19-15-35)29-7-9-33-27-21-23(31)3-5-25(27)29/h2-9,20-21H,1,10-19H2
InChI_3D	1S/C29H32Cl2N6/c30-22-2-4-24-26(20-22)32-8-6-28(24)36-16-12-34(13-17-36)10-1-11-35-14-18-37(19-15-35)29-7-9-33-27-21-23(31)3-5-25(27)29/h2-9,20-21H,1,10-19H2
AuxInfo	1/0/N:27,3,4,1,2,5,6,9,10,28,29,23,24,25,26,19,20,21,22,7,8,17,18,11,12,13,14,15,16,36,37,30,31,34,35,32,33/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13,14,15)(16,17,18,19)(20,21)(22,23)(24,25)(26,27)(28,29)(30,31)(32,33)(34,35)(36,37)/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;d5;d6;s1;s2;s7s11;s8s12;s5d11;s6d12;s3d7;s4d8;;;;;s19;s20;s21;s22;;s27;s27;s9d13;s10d14;s15s19s20;s16s21s22;s23s24s28;s25s26s29;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;/rC:.8707,-.4993,0;4.2729,-12.0315,0;;5.1436,-12.5308,0;3.4805,-.0073,0;1.6631,-12.5235,0;.8707,1.5185,0;4.2729,-14.0493,0;3.4848,1.0014,0;1.6588,-13.5322,0;1.7371,0,0;3.4065,-12.5308,0;1.7414,1.0089,0;3.4022,-13.5397,0;2.6039,-.5053,0;2.5397,-12.0255,0;0,1.0089,0;5.1436,-13.5397,0;3.4588,-2.7577,0;1.724,-2.748,0;1.6848,-9.7731,0;3.4196,-9.7828,0;3.4531,-3.7628,0;1.7184,-3.7531,0;1.6904,-8.768,0;3.4252,-8.7777,0;2.5718,-6.2654,0;2.5774,-5.2654,0;2.5662,-7.2654,0;2.6125,1.5125,0;2.5311,-14.0433,0;2.5941,-2.2553,0;2.5494,-10.2755,0;2.5829,-4.2654,0;2.5606,-8.2654,0;-.8675,1.5063,0;6.0111,-14.0372,0;.8712,-.9993,0;4.2723,-11.5315,0;-.4326,-.2506,0;5.5762,-12.2802,0;3.9121,-.2597,0;1.2315,-12.2711,0;.8707,2.0185,0;4.2729,-14.5493,0;3.9191,1.2491,0;1.2244,-13.7799,0;3.6315,-2.2885,0;3.9507,-2.8468,0;1.231,-2.8317,0;1.5565,-2.2769,0;1.512,-10.2423,0;1.1928,-9.684,0;3.9125,-9.6992,0;3.5871,-10.2539,0;3.9459,-3.6778,0;3.6233,-4.2329,0;1.5429,-4.2213,0;1.2266,-3.6626,0;1.1977,-8.8531,0;1.5202,-8.2979,0;3.6006,-8.3095,0;3.9169,-8.8682,0;3.0718,-6.2682,0;2.0718,-6.2626,0;2.0774,-5.2626,0;3.0773,-5.2682,0;3.0662,-7.2682,0;2.0662,-7.2626,0;
Duplicates	DB13941_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13941_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13941_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13941_p0.sdf