CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04872_p0 (5224)

Formula C₃₅H₄₁Cl₂N₃O₂

MW 606.63

InChIKey DZOJBGLFWINFBF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 87

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 7.69

logP 7.293

PSA 43.86

MR 179.992

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.26834

PM7_Total_Energy_ev -6535.30492

PM7_Electronic_Energy_ev -74956.16526

PM7_Dipole_Debye 2.88169

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.778

PM7_LUMO_Energy_ev -0.557

PM7_COSMO_Area_square_ang 538.51

PM7_COSMO_Volue_cubic_ang 746.8

PM7_Electron_Affinity_ev 0.557

PM7_Ionization_Energy_ev 8.778

PM7_Energy_Gap_ev 8.221

PM7_Global_Hardness_ev 4.1105

PM7_Global_Softness_ev 0.24327940639824838

PM7_Chemical_Potential_ev -4.6675

PM7_Electronigativity_ev 4.6675

PM7_Back_Donation_Energy_ev -1.027625

PM7_Electrophilicity_ev 2.649988596277825

OPENEYE_Name ~{N}-[1-[3-[(3~{R})-1-benzoyl-3-(3,4-dichlorophenyl)-3-piperidyl]propyl]-4-phenyl-4-piperidyl]-~{N}-methyl-acetamide

SMILES c1ccc(cc1)C(=O)N2CCCC(C2)(c3ccc(c(c3)Cl)Cl)CCCN4CCC(CC4)(c5ccccc5)N(C(=O)C)C

Canonical_SMILES O=C(N1CCC[C@](C1)(CCCN1CC[C@](CC1)(c1ccccc1)N(C(=O)C)C)c1ccc(c(c1)Cl)Cl)c1ccccc1

InChI 1/C35H41Cl2N3O2/c1-27(41)38(2)35(29-13-7-4-8-14-29)19-23-39(24-20-35)21-9-17-34(30-15-16-31(36)32(37)25-30)18-10-22-40(26-34)33(42)28-11-5-3-6-12-28/h3-8,11-16,25H,9-10,17-24,26H2,1-2H3

InChI_3D 1S/C35H41Cl2N3O2/c1-27(41)38(2)35(29-13-7-4-8-14-29)19-23-39(24-20-35)21-9-17-34(30-15-16-31(36)32(37)25-30)18-10-22-40(26-34)33(42)28-11-5-3-6-12-28/h3-8,11-16,25H,9-10,17-24,26H2,1-2H3/t34-/m0/s1

AuxInfo 1/0/N:31,32,1,2,3,4,5,6,34,21,7,8,9,10,11,12,33,22,23,24,35,25,26,27,13,28,20,14,15,16,17,18,19,29,30,41,42,38,37,36,40,39/E:(5,6)(7,8)(11,12)(13,14)(19,20)(23,24)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;d7s8;d9s10;s11d13;s12;s13d17;s14;;;s21;;;s21;s23;s24;;s16s22s28;s15s23s24;s20;;s29;s33;s34;s19s25s28;s26s27s35;s20s30s32;d19;d20;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;/rC:-3.2566,4.8906,0;2.1351,-8.6875,0;-3.2595,3.8906,0;-2.392,5.3931,0;3.1206,-8.5177,0;1.4908,-7.9227,0;-2.389,3.388,0;-1.5215,4.8905,0;3.4653,-7.5734,0;1.8355,-6.9784,0;2.9355,1.7386,0;3.9198,1.9156,0;3.2377,.03,0;-1.5155,3.8854,0;2.8245,-6.799,0;2.5912,.7997,0;4.5663,1.1459,0;4.2285,.1992,0;0,3.0104,0;4.6775,-7.739,0;-.8675,.4975,0;;3.8139,-5.0967,0;2.1824,-5.687,0;-.8675,1.5027,0;3.4719,-4.1515,0;1.8404,-4.7417,0;.8675,1.5027,0;.8675,.4975,0;3.1674,-5.8597,0;5.5421,-8.2416,0;5.5479,-6.2416,0;1.4629,-1.1481,0;1.8031,-2.0885,0;2.1433,-3.0288,0;0,2.0104,0;2.4835,-3.9692,0;4.6804,-6.7391,0;.866,3.5104,0;3.81,-8.2365,0;5.5505,1.3229,0;4.8717,-.5666,0;-3.6896,5.1406,0;1.9636,-9.1572,0;-3.6929,3.6412,0;-2.3927,5.8931,0;3.441,-8.9015,0;.9984,-8.0098,0;-2.3905,2.888,0;-1.0892,5.1418,0;3.958,-7.4885,0;1.5133,-6.5961,0;2.6139,2.1215,0;4.0899,2.3858,0;3.0655,-.4394,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;4.1338,-5.481,0;4.2476,-4.848,0;1.6899,-5.7733,0;2.1824,-6.187,0;-1.3597,1.4149,0;-1.0404,1.9719,0;3.9647,-4.0666,0;3.4749,-3.6515,0;1.5183,-4.3593,0;1.4074,-4.9917,0;1.0404,1.9719,0;1.3597,1.4149,0;5.7933,-7.8093,0;5.2908,-8.6738,0;5.9744,-8.4928,0;5.2991,-5.8078,0;5.7966,-6.6753,0;5.9816,-5.9928,0;.9927,-1.3182,0;1.933,-.978,0;1.3329,-2.2586,0;2.2732,-1.9184,0;1.6731,-3.1989,0;2.6134,-2.8587,0;

Duplicates DB04872_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04872_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04872_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04872_p0.sdf

Formula	C₃₅H₄₁Cl₂N₃O₂
MW	606.63
InChIKey	DZOJBGLFWINFBF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	87
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	7.69
logP	7.293
PSA	43.86
MR	179.992
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.26834
PM7_Total_Energy_ev	-6535.30492
PM7_Electronic_Energy_ev	-74956.16526
PM7_Dipole_Debye	2.88169
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.778
PM7_LUMO_Energy_ev	-0.557
PM7_COSMO_Area_square_ang	538.51
PM7_COSMO_Volue_cubic_ang	746.8
PM7_Electron_Affinity_ev	0.557
PM7_Ionization_Energy_ev	8.778
PM7_Energy_Gap_ev	8.221
PM7_Global_Hardness_ev	4.1105
PM7_Global_Softness_ev	0.24327940639824838
PM7_Chemical_Potential_ev	-4.6675
PM7_Electronigativity_ev	4.6675
PM7_Back_Donation_Energy_ev	-1.027625
PM7_Electrophilicity_ev	2.649988596277825
OPENEYE_Name	~{N}-[1-[3-[(3~{R})-1-benzoyl-3-(3,4-dichlorophenyl)-3-piperidyl]propyl]-4-phenyl-4-piperidyl]-~{N}-methyl-acetamide
SMILES	c1ccc(cc1)C(=O)N2CCCC(C2)(c3ccc(c(c3)Cl)Cl)CCCN4CCC(CC4)(c5ccccc5)N(C(=O)C)C
Canonical_SMILES	O=C(N1CCC[C@](C1)(CCCN1CC[C@](CC1)(c1ccccc1)N(C(=O)C)C)c1ccc(c(c1)Cl)Cl)c1ccccc1
InChI	1/C35H41Cl2N3O2/c1-27(41)38(2)35(29-13-7-4-8-14-29)19-23-39(24-20-35)21-9-17-34(30-15-16-31(36)32(37)25-30)18-10-22-40(26-34)33(42)28-11-5-3-6-12-28/h3-8,11-16,25H,9-10,17-24,26H2,1-2H3
InChI_3D	1S/C35H41Cl2N3O2/c1-27(41)38(2)35(29-13-7-4-8-14-29)19-23-39(24-20-35)21-9-17-34(30-15-16-31(36)32(37)25-30)18-10-22-40(26-34)33(42)28-11-5-3-6-12-28/h3-8,11-16,25H,9-10,17-24,26H2,1-2H3/t34-/m0/s1
AuxInfo	1/0/N:31,32,1,2,3,4,5,6,34,21,7,8,9,10,11,12,33,22,23,24,35,25,26,27,13,28,20,14,15,16,17,18,19,29,30,41,42,38,37,36,40,39/E:(5,6)(7,8)(11,12)(13,14)(19,20)(23,24)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;d7s8;d9s10;s11d13;s12;s13d17;s14;;;s21;;;s21;s23;s24;;s16s22s28;s15s23s24;s20;;s29;s33;s34;s19s25s28;s26s27s35;s20s30s32;d19;d20;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;/rC:-3.2566,4.8906,0;2.1351,-8.6875,0;-3.2595,3.8906,0;-2.392,5.3931,0;3.1206,-8.5177,0;1.4908,-7.9227,0;-2.389,3.388,0;-1.5215,4.8905,0;3.4653,-7.5734,0;1.8355,-6.9784,0;2.9355,1.7386,0;3.9198,1.9156,0;3.2377,.03,0;-1.5155,3.8854,0;2.8245,-6.799,0;2.5912,.7997,0;4.5663,1.1459,0;4.2285,.1992,0;0,3.0104,0;4.6775,-7.739,0;-.8675,.4975,0;;3.8139,-5.0967,0;2.1824,-5.687,0;-.8675,1.5027,0;3.4719,-4.1515,0;1.8404,-4.7417,0;.8675,1.5027,0;.8675,.4975,0;3.1674,-5.8597,0;5.5421,-8.2416,0;5.5479,-6.2416,0;1.4629,-1.1481,0;1.8031,-2.0885,0;2.1433,-3.0288,0;0,2.0104,0;2.4835,-3.9692,0;4.6804,-6.7391,0;.866,3.5104,0;3.81,-8.2365,0;5.5505,1.3229,0;4.8717,-.5666,0;-3.6896,5.1406,0;1.9636,-9.1572,0;-3.6929,3.6412,0;-2.3927,5.8931,0;3.441,-8.9015,0;.9984,-8.0098,0;-2.3905,2.888,0;-1.0892,5.1418,0;3.958,-7.4885,0;1.5133,-6.5961,0;2.6139,2.1215,0;4.0899,2.3858,0;3.0655,-.4394,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;4.1338,-5.481,0;4.2476,-4.848,0;1.6899,-5.7733,0;2.1824,-6.187,0;-1.3597,1.4149,0;-1.0404,1.9719,0;3.9647,-4.0666,0;3.4749,-3.6515,0;1.5183,-4.3593,0;1.4074,-4.9917,0;1.0404,1.9719,0;1.3597,1.4149,0;5.7933,-7.8093,0;5.2908,-8.6738,0;5.9744,-8.4928,0;5.2991,-5.8078,0;5.7966,-6.6753,0;5.9816,-5.9928,0;.9927,-1.3182,0;1.933,-.978,0;1.3329,-2.2586,0;2.2732,-1.9184,0;1.6731,-3.1989,0;2.6134,-2.8587,0;
Duplicates	DB04872_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04872_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04872_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04872_p0.sdf