CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06660_p0 (5988)

Formula C₃₁H₃₅Cl₂N₃O₂

MW 552.54

InChIKey PGKXDIMONUAMFR-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 6.47

logP 6.6955

PSA 52.65

MR 158.985

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.33096

PM7_Total_Energy_ev -5963.02501

PM7_Electronic_Energy_ev -63098.80618

PM7_Dipole_Debye 7.51882

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.773

PM7_LUMO_Energy_ev -0.371

PM7_COSMO_Area_square_ang 497.64

PM7_COSMO_Volue_cubic_ang 680.65

PM7_Electron_Affinity_ev 0.371

PM7_Ionization_Energy_ev 8.773

PM7_Energy_Gap_ev 8.402

PM7_Global_Hardness_ev 4.201

PM7_Global_Softness_ev 0.23803856224708403

PM7_Chemical_Potential_ev -4.572

PM7_Electronigativity_ev 4.572

PM7_Back_Donation_Energy_ev -1.05025

PM7_Electrophilicity_ev 2.4878819328731256

OPENEYE_Name ~{N}-[(2~{S})-4-(4-acetamido-4-phenyl-1-piperidyl)-2-(3,4-dichlorophenyl)butyl]-~{N}-methyl-benzamide

SMILES c1ccc(cc1)C(=O)N(C)CC(c2ccc(c(c2)Cl)Cl)CCN3CCC(CC3)(c4ccccc4)NC(=O)C

Canonical_SMILES CC(=O)N[C@@]1(CCN(CC1)CC[C@@H](c1ccc(c(c1)Cl)Cl)CN(C(=O)c1ccccc1)C)c1ccccc1

InChI 1/C31H35Cl2N3O2/c1-23(37)34-31(27-11-7-4-8-12-27)16-19-36(20-17-31)18-15-26(25-13-14-28(32)29(33)21-25)22-35(2)30(38)24-9-5-3-6-10-24/h3-14,21,26H,15-20,22H2,1-2H3,(H,34,37)/f/h34H

InChI_3D 1S/C31H35Cl2N3O2/c1-23(37)34-31(27-11-7-4-8-12-27)16-19-36(20-17-31)18-15-26(25-13-14-28(32)29(33)21-25)22-35(2)30(38)24-9-5-3-6-10-24/h3-14,21,26H,15-20,22H2,1-2H3,(H,34,37)/t26-/m1/s1

AuxInfo 1/1/N:26,27,1,2,3,4,5,6,7,8,9,10,11,12,28,21,22,29,23,24,13,30,20,14,16,31,15,17,18,19,25,37,38,33,34,32,36,35/E:(5,6)(7,8)(9,10)(11,12)(16,17)(19,20)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;d7s8;d9s10;s11d13;s12;s13d17;s14;;;;s21;s22;s15s21s22;s20;;;s28;;s16s28s30;s23s24s29;s20s25;s19s27s30;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;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s33;/rC:6.2604,5.8764,0;2.4144,-2.883,0;5.7629,5.0089,0;5.7629,6.7439,0;1.4298,-3.0585,0;2.76,-1.9446,0;4.7577,5.0089,0;4.7577,6.7439,0;.7845,-2.2879,0;2.1146,-1.1739,0;-2.2513,4.1451,0;-3.2513,4.1407,0;-2.2539,5.8802,0;4.25,5.8764,0;1.1236,-1.3417,0;-1.75,5.0104,0;-3.7552,5.0105,0;-3.259,5.8847,0;2.5,5.8764,0;-2.1086,-1.169,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.7506,-1.9356,0;2.5,4.1444,0;0,4.0104,0;0,3.0104,0;1,5.0104,0;0,5.0104,0;0,2.0104,0;-1.1236,-1.3417,0;2,5.0104,0;2,6.7425,0;-2.4515,-.2296,0;-4.7551,5.0061,0;-3.7603,6.75,0;6.7604,5.8764,0;2.7354,-3.2663,0;6.0135,4.5763,0;6.0135,7.1766,0;1.2591,-3.5285,0;3.2526,-1.8589,0;4.509,4.5752,0;4.509,7.1777,0;.2922,-2.3757,0;2.2875,-.7048,0;-2.0006,3.7124,0;-3.5,3.707,0;-2.0032,6.3128,0;-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;-2.3673,-2.2567,0;-3.1339,-1.6146,0;-3.0716,-2.319,0;2.933,4.3944,0;2.067,3.8944,0;2.75,3.7114,0;-.5,4.0104,0;.5,4.0104,0;-.5,3.0104,0;.5,3.0104,0;1,5.5104,0;1,4.5104,0;0,5.5104,0;-.9521,-1.8113,0;

Duplicates DB06660_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06660_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06660_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06660_p0.sdf

Formula	C₃₁H₃₅Cl₂N₃O₂
MW	552.54
InChIKey	PGKXDIMONUAMFR-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	6.47
logP	6.6955
PSA	52.65
MR	158.985
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.33096
PM7_Total_Energy_ev	-5963.02501
PM7_Electronic_Energy_ev	-63098.80618
PM7_Dipole_Debye	7.51882
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.773
PM7_LUMO_Energy_ev	-0.371
PM7_COSMO_Area_square_ang	497.64
PM7_COSMO_Volue_cubic_ang	680.65
PM7_Electron_Affinity_ev	0.371
PM7_Ionization_Energy_ev	8.773
PM7_Energy_Gap_ev	8.402
PM7_Global_Hardness_ev	4.201
PM7_Global_Softness_ev	0.23803856224708403
PM7_Chemical_Potential_ev	-4.572
PM7_Electronigativity_ev	4.572
PM7_Back_Donation_Energy_ev	-1.05025
PM7_Electrophilicity_ev	2.4878819328731256
OPENEYE_Name	~{N}-[(2~{S})-4-(4-acetamido-4-phenyl-1-piperidyl)-2-(3,4-dichlorophenyl)butyl]-~{N}-methyl-benzamide
SMILES	c1ccc(cc1)C(=O)N(C)CC(c2ccc(c(c2)Cl)Cl)CCN3CCC(CC3)(c4ccccc4)NC(=O)C
Canonical_SMILES	CC(=O)N[C@@]1(CCN(CC1)CC[C@@H](c1ccc(c(c1)Cl)Cl)CN(C(=O)c1ccccc1)C)c1ccccc1
InChI	1/C31H35Cl2N3O2/c1-23(37)34-31(27-11-7-4-8-12-27)16-19-36(20-17-31)18-15-26(25-13-14-28(32)29(33)21-25)22-35(2)30(38)24-9-5-3-6-10-24/h3-14,21,26H,15-20,22H2,1-2H3,(H,34,37)/f/h34H
InChI_3D	1S/C31H35Cl2N3O2/c1-23(37)34-31(27-11-7-4-8-12-27)16-19-36(20-17-31)18-15-26(25-13-14-28(32)29(33)21-25)22-35(2)30(38)24-9-5-3-6-10-24/h3-14,21,26H,15-20,22H2,1-2H3,(H,34,37)/t26-/m1/s1
AuxInfo	1/1/N:26,27,1,2,3,4,5,6,7,8,9,10,11,12,28,21,22,29,23,24,13,30,20,14,16,31,15,17,18,19,25,37,38,33,34,32,36,35/E:(5,6)(7,8)(9,10)(11,12)(16,17)(19,20)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;d7s8;d9s10;s11d13;s12;s13d17;s14;;;;s21;s22;s15s21s22;s20;;;s28;;s16s28s30;s23s24s29;s20s25;s19s27s30;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;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s33;/rC:6.2604,5.8764,0;2.4144,-2.883,0;5.7629,5.0089,0;5.7629,6.7439,0;1.4298,-3.0585,0;2.76,-1.9446,0;4.7577,5.0089,0;4.7577,6.7439,0;.7845,-2.2879,0;2.1146,-1.1739,0;-2.2513,4.1451,0;-3.2513,4.1407,0;-2.2539,5.8802,0;4.25,5.8764,0;1.1236,-1.3417,0;-1.75,5.0104,0;-3.7552,5.0105,0;-3.259,5.8847,0;2.5,5.8764,0;-2.1086,-1.169,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.7506,-1.9356,0;2.5,4.1444,0;0,4.0104,0;0,3.0104,0;1,5.0104,0;0,5.0104,0;0,2.0104,0;-1.1236,-1.3417,0;2,5.0104,0;2,6.7425,0;-2.4515,-.2296,0;-4.7551,5.0061,0;-3.7603,6.75,0;6.7604,5.8764,0;2.7354,-3.2663,0;6.0135,4.5763,0;6.0135,7.1766,0;1.2591,-3.5285,0;3.2526,-1.8589,0;4.509,4.5752,0;4.509,7.1777,0;.2922,-2.3757,0;2.2875,-.7048,0;-2.0006,3.7124,0;-3.5,3.707,0;-2.0032,6.3128,0;-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;-2.3673,-2.2567,0;-3.1339,-1.6146,0;-3.0716,-2.319,0;2.933,4.3944,0;2.067,3.8944,0;2.75,3.7114,0;-.5,4.0104,0;.5,4.0104,0;-.5,3.0104,0;.5,3.0104,0;1,5.5104,0;1,4.5104,0;0,5.5104,0;-.9521,-1.8113,0;
Duplicates	DB06660_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06660_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06660_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06660_p0.sdf