CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04872_p7 (5225)

Formula C₃₅H₄₂Cl₂N₃O₂

MW 607.64

InChIKey DZOJBGLFWINFBF-PTBLLREHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 84

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 88

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 7.69

logP 7.5072

PSA 45.06

MR 180.954

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 87.68041

PM7_Total_Energy_ev -6542.84494

PM7_Electronic_Energy_ev -76399.41352

PM7_Dipole_Debye 13.71911

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.273

PM7_LUMO_Energy_ev -3.443

PM7_COSMO_Area_square_ang 522.47

PM7_COSMO_Volue_cubic_ang 750.12

PM7_Electron_Affinity_ev 3.443

PM7_Ionization_Energy_ev 11.273

PM7_Energy_Gap_ev 7.83

PM7_Global_Hardness_ev 3.915

PM7_Global_Softness_ev 0.2554278416347382

PM7_Chemical_Potential_ev -7.358

PM7_Electronigativity_ev 7.358

PM7_Back_Donation_Energy_ev -0.97875

PM7_Electrophilicity_ev 6.9144526181353765

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

SMILES c1ccc(cc1)C(=O)N2CCCC(C2)(c3ccc(c(c3)Cl)Cl)CCC[NH+]4CCC(CC4)(c5ccccc5)N(C(=O)C)C

Canonical_SMILES O=C(N1CCC[C@](C1)(CCC[N@@H+]1CC[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/p+1/fC35H42Cl2N3O2/h39H/q+1

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/p+1/t34-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s37;/rC:-3.2566,4.8906,0;3.0595,-9.3947,0;-3.2595,3.8906,0;-2.392,5.3931,0;2.075,-9.2191,0;3.7082,-8.6337,0;-2.389,3.388,0;-1.5215,4.8905,0;1.7358,-8.2729,0;3.369,-7.6874,0;2.9355,1.7386,0;3.9198,1.9156,0;3.2377,.03,0;-1.5155,3.8854,0;2.3811,-7.5022,0;2.5912,.7997,0;4.5663,1.1459,0;4.2285,.1992,0;0,3.0104,0;.5226,-8.4314,0;-.8675,.4975,0;;1.4016,-5.7942,0;3.0296,-6.394,0;-.8675,1.5027,0;1.7491,-4.851,0;3.3771,-5.4507,0;.8675,1.5027,0;.8675,.4975,0;2.0436,-6.5609,0;-.3449,-8.9289,0;-.339,-6.9289,0;1.4629,-1.1481,0;1.8031,-2.0885,0;2.1433,-3.0288,0;0,2.0104,0;2.7386,-4.6744,0;.5255,-7.4315,0;.866,3.5104,0;1.3872,-8.934,0;5.5505,1.3229,0;4.8717,-.5666,0;-3.6896,5.1406,0;3.2282,-9.8654,0;-3.6929,3.6412,0;-2.3927,5.8931,0;1.7523,-9.6011,0;4.2001,-8.7236,0;-2.3905,2.888,0;-1.0892,5.1418,0;1.2436,-8.1851,0;3.6934,-7.3069,0;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;1.0795,-6.1766,0;.9693,-5.5429,0;3.5216,-6.4832,0;3.0267,-6.8939,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.2569,-4.7632,0;1.7491,-4.351,0;3.7015,-5.0702,0;3.8087,-5.7033,0;1.0404,1.9719,0;1.3597,1.4149,0;-.0961,-9.3626,0;-.5936,-8.4952,0;-.7786,-9.1776,0;-.0877,-6.4966,0;-.5903,-7.3612,0;-.7713,-6.6776,0;.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;3.1731,-4.427,0;

Duplicates DB04872_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04872_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04872_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04872_p7.sdf

Formula	C₃₅H₄₂Cl₂N₃O₂
MW	607.64
InChIKey	DZOJBGLFWINFBF-PTBLLREHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	84
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	88
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	7.69
logP	7.5072
PSA	45.06
MR	180.954
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	87.68041
PM7_Total_Energy_ev	-6542.84494
PM7_Electronic_Energy_ev	-76399.41352
PM7_Dipole_Debye	13.71911
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.273
PM7_LUMO_Energy_ev	-3.443
PM7_COSMO_Area_square_ang	522.47
PM7_COSMO_Volue_cubic_ang	750.12
PM7_Electron_Affinity_ev	3.443
PM7_Ionization_Energy_ev	11.273
PM7_Energy_Gap_ev	7.83
PM7_Global_Hardness_ev	3.915
PM7_Global_Softness_ev	0.2554278416347382
PM7_Chemical_Potential_ev	-7.358
PM7_Electronigativity_ev	7.358
PM7_Back_Donation_Energy_ev	-0.97875
PM7_Electrophilicity_ev	6.9144526181353765
OPENEYE_Name	~{N}-[1-[3-[(3~{S})-1-benzoyl-3-(3,4-dichlorophenyl)-3-piperidyl]propyl]-4-phenyl-piperidin-1-ium-4-yl]-~{N}-methyl-acetamide
SMILES	c1ccc(cc1)C(=O)N2CCCC(C2)(c3ccc(c(c3)Cl)Cl)CCC[NH+]4CCC(CC4)(c5ccccc5)N(C(=O)C)C
Canonical_SMILES	O=C(N1CCC[C@](C1)(CCC[N@@H+]1CC[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/p+1/fC35H42Cl2N3O2/h39H/q+1
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/p+1/t34-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s37;/rC:-3.2566,4.8906,0;3.0595,-9.3947,0;-3.2595,3.8906,0;-2.392,5.3931,0;2.075,-9.2191,0;3.7082,-8.6337,0;-2.389,3.388,0;-1.5215,4.8905,0;1.7358,-8.2729,0;3.369,-7.6874,0;2.9355,1.7386,0;3.9198,1.9156,0;3.2377,.03,0;-1.5155,3.8854,0;2.3811,-7.5022,0;2.5912,.7997,0;4.5663,1.1459,0;4.2285,.1992,0;0,3.0104,0;.5226,-8.4314,0;-.8675,.4975,0;;1.4016,-5.7942,0;3.0296,-6.394,0;-.8675,1.5027,0;1.7491,-4.851,0;3.3771,-5.4507,0;.8675,1.5027,0;.8675,.4975,0;2.0436,-6.5609,0;-.3449,-8.9289,0;-.339,-6.9289,0;1.4629,-1.1481,0;1.8031,-2.0885,0;2.1433,-3.0288,0;0,2.0104,0;2.7386,-4.6744,0;.5255,-7.4315,0;.866,3.5104,0;1.3872,-8.934,0;5.5505,1.3229,0;4.8717,-.5666,0;-3.6896,5.1406,0;3.2282,-9.8654,0;-3.6929,3.6412,0;-2.3927,5.8931,0;1.7523,-9.6011,0;4.2001,-8.7236,0;-2.3905,2.888,0;-1.0892,5.1418,0;1.2436,-8.1851,0;3.6934,-7.3069,0;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;1.0795,-6.1766,0;.9693,-5.5429,0;3.5216,-6.4832,0;3.0267,-6.8939,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.2569,-4.7632,0;1.7491,-4.351,0;3.7015,-5.0702,0;3.8087,-5.7033,0;1.0404,1.9719,0;1.3597,1.4149,0;-.0961,-9.3626,0;-.5936,-8.4952,0;-.7786,-9.1776,0;-.0877,-6.4966,0;-.5903,-7.3612,0;-.7713,-6.6776,0;.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;3.1731,-4.427,0;
Duplicates	DB04872_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04872_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04872_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04872_p7.sdf