CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188786_p0 (103076)

Formula C₂₃H₂₉Cl₂N₃O

MW 434.41

InChIKey VPHJABWIKCBGMC-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.12

logP 6.3029

PSA 35.58

MR 126.507

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.10213

PM7_Total_Energy_ev -4604.35527

PM7_Electronic_Energy_ev -40713.55525

PM7_Dipole_Debye 7.39469

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.555

PM7_LUMO_Energy_ev -0.528

PM7_COSMO_Area_square_ang 447.89

PM7_COSMO_Volue_cubic_ang 528.32

PM7_Electron_Affinity_ev 0.528

PM7_Ionization_Energy_ev 8.555

PM7_Energy_Gap_ev 8.027

PM7_Global_Hardness_ev 4.0135

PM7_Global_Softness_ev 0.24915908807773762

PM7_Chemical_Potential_ev -4.5415

PM7_Electronigativity_ev 4.5415

PM7_Back_Donation_Energy_ev -1.003375

PM7_Electrophilicity_ev 2.569480783605332

OPENEYE_Name 1-benzyl-1-(1-butyl-4-piperidyl)-3-(3,4-dichlorophenyl)urea

SMILES c1ccc(cc1)CN(C(=O)Nc2ccc(c(c2)Cl)Cl)C3CCN(CC3)CCCC

Canonical_SMILES CCCCN1CCC(CC1)N(C(=O)Nc1ccc(c(c1)Cl)Cl)Cc1ccccc1

InChI 1/C23H29Cl2N3O/c1-2-3-13-27-14-11-20(12-15-27)28(17-18-7-5-4-6-8-18)23(29)26-19-9-10-21(24)22(25)16-19/h4-10,16,20H,2-3,11-15,17H2,1H3,(H,26,29)/f/h26H

InChI_3D 1S/C23H29Cl2N3O/c1-2-3-13-27-14-11-20(12-15-27)28(17-18-7-5-4-6-8-18)23(29)26-19-9-10-21(24)22(25)16-19/h4-10,16,20H,2-3,11-15,17H2,1H3,(H,26,29)

AuxInfo 1/1/N:19,21,22,1,2,3,4,5,6,7,14,15,23,16,17,8,20,9,10,18,11,12,13,28,29,25,24,26,27/E:(5,6)(7,8)(11,12)(14,15)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;;;;s14;s15;s14s15;;s9;s19;s21;s22;s16s17s23;s10s13;s13s18s20;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;/rC:-.2517,-5.1089,0;.7338,-4.939,0;-.896,-4.3441,0;1.0785,-3.9948,0;-.5513,-3.3998,0;4.0799,-.824,0;5.0641,-.6471,0;4.3821,-2.5327,0;.4377,-3.2204,0;3.7356,-1.7629,0;5.7106,-1.4168,0;5.3729,-2.3635,0;2.1086,-1.169,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,6.0104,0;.7807,-2.281,0;0,5.0104,0;0,4.0104,0;0,3.0104,0;0,2.0104,0;2.7506,-1.9356,0;1.1236,-1.3417,0;2.4515,-.2296,0;6.6948,-1.2397,0;6.016,-3.1292,0;-.4232,-5.5786,0;1.0543,-5.3228,0;-1.3884,-4.4311,0;1.5713,-3.9099,0;-.8734,-3.0174,0;3.7583,-.4412,0;5.2342,-.1769,0;4.2099,-3.0021,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-.5,6.0104,0;.5,6.0104,0;0,6.5104,0;1.2503,-2.4525,0;.311,-2.1096,0;.5,5.0104,0;-.5,5.0104,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;2.5791,-2.4053,0;

Duplicates ChEBI188786_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188786_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188786_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188786_p0.sdf

Formula	C₂₃H₂₉Cl₂N₃O
MW	434.41
InChIKey	VPHJABWIKCBGMC-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.12
logP	6.3029
PSA	35.58
MR	126.507
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.10213
PM7_Total_Energy_ev	-4604.35527
PM7_Electronic_Energy_ev	-40713.55525
PM7_Dipole_Debye	7.39469
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.555
PM7_LUMO_Energy_ev	-0.528
PM7_COSMO_Area_square_ang	447.89
PM7_COSMO_Volue_cubic_ang	528.32
PM7_Electron_Affinity_ev	0.528
PM7_Ionization_Energy_ev	8.555
PM7_Energy_Gap_ev	8.027
PM7_Global_Hardness_ev	4.0135
PM7_Global_Softness_ev	0.24915908807773762
PM7_Chemical_Potential_ev	-4.5415
PM7_Electronigativity_ev	4.5415
PM7_Back_Donation_Energy_ev	-1.003375
PM7_Electrophilicity_ev	2.569480783605332
OPENEYE_Name	1-benzyl-1-(1-butyl-4-piperidyl)-3-(3,4-dichlorophenyl)urea
SMILES	c1ccc(cc1)CN(C(=O)Nc2ccc(c(c2)Cl)Cl)C3CCN(CC3)CCCC
Canonical_SMILES	CCCCN1CCC(CC1)N(C(=O)Nc1ccc(c(c1)Cl)Cl)Cc1ccccc1
InChI	1/C23H29Cl2N3O/c1-2-3-13-27-14-11-20(12-15-27)28(17-18-7-5-4-6-8-18)23(29)26-19-9-10-21(24)22(25)16-19/h4-10,16,20H,2-3,11-15,17H2,1H3,(H,26,29)/f/h26H
InChI_3D	1S/C23H29Cl2N3O/c1-2-3-13-27-14-11-20(12-15-27)28(17-18-7-5-4-6-8-18)23(29)26-19-9-10-21(24)22(25)16-19/h4-10,16,20H,2-3,11-15,17H2,1H3,(H,26,29)
AuxInfo	1/1/N:19,21,22,1,2,3,4,5,6,7,14,15,23,16,17,8,20,9,10,18,11,12,13,28,29,25,24,26,27/E:(5,6)(7,8)(11,12)(14,15)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;;;;s14;s15;s14s15;;s9;s19;s21;s22;s16s17s23;s10s13;s13s18s20;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;/rC:-.2517,-5.1089,0;.7338,-4.939,0;-.896,-4.3441,0;1.0785,-3.9948,0;-.5513,-3.3998,0;4.0799,-.824,0;5.0641,-.6471,0;4.3821,-2.5327,0;.4377,-3.2204,0;3.7356,-1.7629,0;5.7106,-1.4168,0;5.3729,-2.3635,0;2.1086,-1.169,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,6.0104,0;.7807,-2.281,0;0,5.0104,0;0,4.0104,0;0,3.0104,0;0,2.0104,0;2.7506,-1.9356,0;1.1236,-1.3417,0;2.4515,-.2296,0;6.6948,-1.2397,0;6.016,-3.1292,0;-.4232,-5.5786,0;1.0543,-5.3228,0;-1.3884,-4.4311,0;1.5713,-3.9099,0;-.8734,-3.0174,0;3.7583,-.4412,0;5.2342,-.1769,0;4.2099,-3.0021,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-.5,6.0104,0;.5,6.0104,0;0,6.5104,0;1.2503,-2.4525,0;.311,-2.1096,0;.5,5.0104,0;-.5,5.0104,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;2.5791,-2.4053,0;
Duplicates	ChEBI188786_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188786_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188786_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188786_p0.sdf