CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06016_p7 (5628)

Formula C₂₁H₃₃Cl₂N₄O

MW 428.42

InChIKey KPWSJANDNDDRMB-CCFPLDMKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.31

logP 4.9435

PSA 40.02

MR 125.927

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 100.01792

PM7_Total_Energy_ev -4592.93319

PM7_Electronic_Energy_ev -38897.72779

PM7_Dipole_Debye 11.11676

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.531

PM7_LUMO_Energy_ev -3.792

PM7_COSMO_Area_square_ang 451.95

PM7_COSMO_Volue_cubic_ang 526.1

PM7_Electron_Affinity_ev 3.792

PM7_Ionization_Energy_ev 10.531

PM7_Energy_Gap_ev 6.739

PM7_Global_Hardness_ev 3.3695

PM7_Global_Softness_ev 0.2967799376762131

PM7_Chemical_Potential_ev -7.1615

PM7_Electronigativity_ev 7.1615

PM7_Back_Donation_Energy_ev -0.842375

PM7_Electrophilicity_ev 7.610488536874907

OPENEYE_Name 3-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-ium-1-yl]ethyl]cyclohexyl]-1,1-dimethyl-urea

SMILES c1cc(c(c(c1)Cl)Cl)N2CC[NH+](CC2)CCC3CCC(CC3)NC(=O)N(C)C

Canonical_SMILES O=C(N(C)C)N[C@@H]1CC[C@H](CC1)CC[NH+]1CCN(CC1)c1cccc(c1Cl)Cl

InChI 1/C21H32Cl2N4O/c1-25(2)21(28)24-17-8-6-16(7-9-17)10-11-26-12-14-27(15-13-26)19-5-3-4-18(22)20(19)23/h3-5,16-17H,6-15H2,1-2H3,(H,24,28)/p+1/fC21H33Cl2N4O/h24,26H/q+1

InChI_3D 1S/C21H32Cl2N4O/c1-25(2)21(28)24-17-8-6-16(7-9-17)10-11-26-12-14-27(15-13-26)19-5-3-4-18(22)20(19)23/h3-5,16-17H,6-15H2,1-2H3,(H,24,28)/p+1/t16-,17-

AuxInfo 1/1/N:18,19,1,3,2,8,9,10,11,20,21,14,15,12,13,16,17,5,4,6,7,27,28,24,25,23,22,26/E:(1,2)(6,7)(8,9)(12,13)(14,15)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCNN+NNOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;s9;;;s12;s13;s8s9;s10s11;;;s16;s20;s4s12s13;s14s15s21;s7s17;s7s18s19;d7;s5;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s24;s23;/rC:-.0047,-2.9977,0;-.0046,-1.9976,0;.8585,-3.5027,0;.8674,-1.4976,0;1.7305,-3.0027,0;1.7394,-1.9976,0;-5.6373,5.8969,0;-1.8888,5.321,0;-2.1884,3.6121,0;-2.8789,5.4946,0;-3.1785,3.7857,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.5486,4.3806,0;-3.5288,4.7278,0;-7.2643,6.4909,0;-5.9363,7.6029,0;-.4211,3.0422,0;.2231,2.2774,0;.8674,-.4976,0;.8674,1.5126,0;-4.6523,6.0695,0;-6.2793,6.6636,0;-5.9802,4.9575,0;2.5935,-3.5078,0;2.6069,-1.5002,0;-.4384,-3.2464,0;-.4372,-1.747,0;.8563,-4.0027,0;-1.3963,5.4073,0;-1.8888,5.821,0;-2.3585,3.1419,0;-1.7547,3.3633,0;-2.7074,5.9643,0;-3.3111,5.7459,0;-3.6705,3.6964,0;-3.1771,3.2857,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-1.1156,4.6306,0;-3.9611,4.4766,0;-7.178,5.9984,0;-7.3506,6.9834,0;-7.7568,6.4046,0;-6.406,7.7744,0;-5.4667,7.4314,0;-5.7648,8.0726,0;-.8035,2.7201,0;-.0387,3.3643,0;.6055,2.5995,0;-.1593,1.9553,0;-4.4808,6.5392,0;1.1895,1.895,0;

Duplicates DB06016_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06016_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06016_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06016_p7.sdf

Formula	C₂₁H₃₃Cl₂N₄O
MW	428.42
InChIKey	KPWSJANDNDDRMB-CCFPLDMKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.31
logP	4.9435
PSA	40.02
MR	125.927
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	100.01792
PM7_Total_Energy_ev	-4592.93319
PM7_Electronic_Energy_ev	-38897.72779
PM7_Dipole_Debye	11.11676
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.531
PM7_LUMO_Energy_ev	-3.792
PM7_COSMO_Area_square_ang	451.95
PM7_COSMO_Volue_cubic_ang	526.1
PM7_Electron_Affinity_ev	3.792
PM7_Ionization_Energy_ev	10.531
PM7_Energy_Gap_ev	6.739
PM7_Global_Hardness_ev	3.3695
PM7_Global_Softness_ev	0.2967799376762131
PM7_Chemical_Potential_ev	-7.1615
PM7_Electronigativity_ev	7.1615
PM7_Back_Donation_Energy_ev	-0.842375
PM7_Electrophilicity_ev	7.610488536874907
OPENEYE_Name	3-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-ium-1-yl]ethyl]cyclohexyl]-1,1-dimethyl-urea
SMILES	c1cc(c(c(c1)Cl)Cl)N2CC[NH+](CC2)CCC3CCC(CC3)NC(=O)N(C)C
Canonical_SMILES	O=C(N(C)C)N[C@@H]1CC[C@H](CC1)CC[NH+]1CCN(CC1)c1cccc(c1Cl)Cl
InChI	1/C21H32Cl2N4O/c1-25(2)21(28)24-17-8-6-16(7-9-17)10-11-26-12-14-27(15-13-26)19-5-3-4-18(22)20(19)23/h3-5,16-17H,6-15H2,1-2H3,(H,24,28)/p+1/fC21H33Cl2N4O/h24,26H/q+1
InChI_3D	1S/C21H32Cl2N4O/c1-25(2)21(28)24-17-8-6-16(7-9-17)10-11-26-12-14-27(15-13-26)19-5-3-4-18(22)20(19)23/h3-5,16-17H,6-15H2,1-2H3,(H,24,28)/p+1/t16-,17-
AuxInfo	1/1/N:18,19,1,3,2,8,9,10,11,20,21,14,15,12,13,16,17,5,4,6,7,27,28,24,25,23,22,26/E:(1,2)(6,7)(8,9)(12,13)(14,15)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCNN+NNOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;s9;;;s12;s13;s8s9;s10s11;;;s16;s20;s4s12s13;s14s15s21;s7s17;s7s18s19;d7;s5;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s24;s23;/rC:-.0047,-2.9977,0;-.0046,-1.9976,0;.8585,-3.5027,0;.8674,-1.4976,0;1.7305,-3.0027,0;1.7394,-1.9976,0;-5.6373,5.8969,0;-1.8888,5.321,0;-2.1884,3.6121,0;-2.8789,5.4946,0;-3.1785,3.7857,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.5486,4.3806,0;-3.5288,4.7278,0;-7.2643,6.4909,0;-5.9363,7.6029,0;-.4211,3.0422,0;.2231,2.2774,0;.8674,-.4976,0;.8674,1.5126,0;-4.6523,6.0695,0;-6.2793,6.6636,0;-5.9802,4.9575,0;2.5935,-3.5078,0;2.6069,-1.5002,0;-.4384,-3.2464,0;-.4372,-1.747,0;.8563,-4.0027,0;-1.3963,5.4073,0;-1.8888,5.821,0;-2.3585,3.1419,0;-1.7547,3.3633,0;-2.7074,5.9643,0;-3.3111,5.7459,0;-3.6705,3.6964,0;-3.1771,3.2857,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-1.1156,4.6306,0;-3.9611,4.4766,0;-7.178,5.9984,0;-7.3506,6.9834,0;-7.7568,6.4046,0;-6.406,7.7744,0;-5.4667,7.4314,0;-5.7648,8.0726,0;-.8035,2.7201,0;-.0387,3.3643,0;.6055,2.5995,0;-.1593,1.9553,0;-4.4808,6.5392,0;1.1895,1.895,0;
Duplicates	DB06016_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06016_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06016_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06016_p7.sdf