CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06016_p0 (5627)

Formula C₂₁H₃₂Cl₂N₄O

MW 427.42

InChIKey KPWSJANDNDDRMB-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.31

logP 4.7293

PSA 38.82

MR 124.965

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.73331

PM7_Total_Energy_ev -4585.67385

PM7_Electronic_Energy_ev -38361.32602

PM7_Dipole_Debye 6.32304

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.545

PM7_LUMO_Energy_ev -0.447

PM7_COSMO_Area_square_ang 450.12

PM7_COSMO_Volue_cubic_ang 521.75

PM7_Electron_Affinity_ev 0.447

PM7_Ionization_Energy_ev 8.545

PM7_Energy_Gap_ev 8.098

PM7_Global_Hardness_ev 4.049

PM7_Global_Softness_ev 0.24697456162015313

PM7_Chemical_Potential_ev -4.496

PM7_Electronigativity_ev 4.496

PM7_Back_Donation_Energy_ev -1.01225

PM7_Electrophilicity_ev 2.4961738700913805

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

SMILES c1cc(c(c(c1)Cl)Cl)N2CCN(CC2)CCC3CCC(CC3)NC(=O)N(C)C

Canonical_SMILES O=C(N(C)C)N[C@@H]1CC[C@H](CC1)CCN1CCN(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)/f/h24H

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)/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:60nCCCCCCCCCCCCCCCCCCCCCNNNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;3.0176,9.0564,0;.5217,6.201,0;1.8519,5.087,0;1.1671,6.9716,0;2.4973,5.8577,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,5.2626,0;2.1582,6.8039,0;2.1472,10.5539,0;3.8792,10.559,0;.8674,3.5126,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;2.153,8.5539,0;3.0147,10.0564,0;3.8851,8.559,0;2.5935,-3.5078,0;2.6069,-1.5002,0;-.4384,-3.2464,0;-.4372,-1.747,0;.8563,-4.0027,0;.0895,5.9497,0;.1996,6.5834,0;2.2849,4.837,0;1.6804,4.6174,0;.7334,7.2204,0;1.3358,7.4423,0;2.931,6.1064,0;2.8183,5.4744,0;-.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;.3752,5.1748,0;2.6507,6.8902,0;1.8984,10.1201,0;2.3959,10.9876,0;1.7134,10.8026,0;3.6279,10.9912,0;4.1305,10.1267,0;4.3115,10.8102,0;.3674,3.5126,0;1.3674,3.5126,0;.3674,2.5126,0;1.3674,2.5126,0;1.7193,8.8026,0;

Duplicates DB06016_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06016_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06016_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06016_p0.sdf

Formula	C₂₁H₃₂Cl₂N₄O
MW	427.42
InChIKey	KPWSJANDNDDRMB-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.31
logP	4.7293
PSA	38.82
MR	124.965
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.73331
PM7_Total_Energy_ev	-4585.67385
PM7_Electronic_Energy_ev	-38361.32602
PM7_Dipole_Debye	6.32304
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.545
PM7_LUMO_Energy_ev	-0.447
PM7_COSMO_Area_square_ang	450.12
PM7_COSMO_Volue_cubic_ang	521.75
PM7_Electron_Affinity_ev	0.447
PM7_Ionization_Energy_ev	8.545
PM7_Energy_Gap_ev	8.098
PM7_Global_Hardness_ev	4.049
PM7_Global_Softness_ev	0.24697456162015313
PM7_Chemical_Potential_ev	-4.496
PM7_Electronigativity_ev	4.496
PM7_Back_Donation_Energy_ev	-1.01225
PM7_Electrophilicity_ev	2.4961738700913805
OPENEYE_Name	3-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethyl-urea
SMILES	c1cc(c(c(c1)Cl)Cl)N2CCN(CC2)CCC3CCC(CC3)NC(=O)N(C)C
Canonical_SMILES	O=C(N(C)C)N[C@@H]1CC[C@H](CC1)CCN1CCN(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)/f/h24H
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)/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:60nCCCCCCCCCCCCCCCCCCCCCNNNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;3.0176,9.0564,0;.5217,6.201,0;1.8519,5.087,0;1.1671,6.9716,0;2.4973,5.8577,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,5.2626,0;2.1582,6.8039,0;2.1472,10.5539,0;3.8792,10.559,0;.8674,3.5126,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;2.153,8.5539,0;3.0147,10.0564,0;3.8851,8.559,0;2.5935,-3.5078,0;2.6069,-1.5002,0;-.4384,-3.2464,0;-.4372,-1.747,0;.8563,-4.0027,0;.0895,5.9497,0;.1996,6.5834,0;2.2849,4.837,0;1.6804,4.6174,0;.7334,7.2204,0;1.3358,7.4423,0;2.931,6.1064,0;2.8183,5.4744,0;-.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;.3752,5.1748,0;2.6507,6.8902,0;1.8984,10.1201,0;2.3959,10.9876,0;1.7134,10.8026,0;3.6279,10.9912,0;4.1305,10.1267,0;4.3115,10.8102,0;.3674,3.5126,0;1.3674,3.5126,0;.3674,2.5126,0;1.3674,2.5126,0;1.7193,8.8026,0;
Duplicates	DB06016_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06016_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06016_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06016_p0.sdf