CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05104_p0 (5341)

Formula C₂₇H₃₀N₂O₂

MW 414.55

InChIKey JHLHNYVMZCADTC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.15

logP 4.0227

PSA 43.78

MR 127.793

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.92221

PM7_Total_Energy_ev -4683.0687

PM7_Electronic_Energy_ev -44917.59245

PM7_Dipole_Debye 4.16216

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.892

PM7_LUMO_Energy_ev 0.14

PM7_COSMO_Area_square_ang 426.24

PM7_COSMO_Volue_cubic_ang 538.14

PM7_Electron_Affinity_ev -0.14

PM7_Ionization_Energy_ev 8.892

PM7_Energy_Gap_ev 9.032

PM7_Global_Hardness_ev 4.516

PM7_Global_Softness_ev 0.22143489813994685

PM7_Chemical_Potential_ev -4.376

PM7_Electronigativity_ev 4.376

PM7_Back_Donation_Energy_ev -1.129

PM7_Electrophilicity_ev 2.1201700620017716

OPENEYE_Name ~{N}-[(1~{S})-2-[(1~{S},3~{S})-3-hydroxypyrrolidin-1-yl]-1-phenyl-ethyl]-~{N}-methyl-2,2-diphenyl-acetamide

SMILES c1ccc(cc1)C(c2ccccc2)C(=O)N(C)C(c3ccccc3)CN4CCC(C4)O

Canonical_SMILES O[C@H]1CCN(C1)C[C@@H](N(C(=O)C(c1ccccc1)c1ccccc1)C)c1ccccc1

InChI 1/C27H30N2O2/c1-28(25(21-11-5-2-6-12-21)20-29-18-17-24(30)19-29)27(31)26(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,24-26,30H,17-20H2,1H3

InChI_3D 1S/C27H30N2O2/c1-28(25(21-11-5-2-6-12-21)20-29-18-17-24(30)19-29)27(31)26(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,24-26,30H,17-20H2,1H3/t24-,25+/m0/s1

AuxInfo 1/0/N:24,3,1,2,8,9,4,5,6,7,14,15,10,11,12,13,20,21,22,25,18,16,17,23,27,26,19,29,28,31,30/E:(3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(22,23)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;s20;;s20s22;;;s16s17s19;s18s25;s21s22s25;s19s24s27;d19;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s26;s27;s31;/rC:6.7568,4.4182,0;2.9907,8.1728,0;-3.2627,3.5369,0;6.2606,3.5499,0;6.258,5.2849,0;3.8589,7.6767,0;2.1239,7.674,0;-2.7665,4.4051,0;-2.7638,2.6701,0;5.2554,3.5484,0;5.2528,5.2834,0;3.8605,6.6715,0;2.1255,6.6688,0;-1.7613,4.4066,0;-1.7586,2.6716,0;4.7464,4.4151,0;2.9937,6.1624,0;-1.2523,3.5399,0;1.9964,4.4109,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;1.9991,2.6789,0;.4993,2.5426,0;2.9964,4.4124,0;.4977,3.5426,0;.5008,1.5426,0;1.4977,3.5441,0;1.4951,5.2762,0;2.7127,-.3666,0;7.2568,4.419,0;2.9899,8.6728,0;-3.7627,3.5361,0;6.5119,3.1177,0;6.508,5.718,0;4.2912,7.928,0;1.6909,7.924,0;-3.0178,4.8374,0;-3.0138,2.2371,0;5.0074,3.1143,0;5.0034,5.7168,0;4.2946,6.4234,0;1.6921,6.4194,0;-1.5132,4.8408,0;-1.5092,2.2383,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;2.4317,2.9295,0;1.5664,2.4282,0;2.2497,2.2462,0;.9993,2.5434,0;-.0007,2.5418,0;2.9972,3.9124,0;.497,4.0426,0;2.8664,-.8424,0;

Duplicates DB05104_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05104_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05104_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05104_p0.sdf

Formula	C₂₇H₃₀N₂O₂
MW	414.55
InChIKey	JHLHNYVMZCADTC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.15
logP	4.0227
PSA	43.78
MR	127.793
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.92221
PM7_Total_Energy_ev	-4683.0687
PM7_Electronic_Energy_ev	-44917.59245
PM7_Dipole_Debye	4.16216
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.892
PM7_LUMO_Energy_ev	0.14
PM7_COSMO_Area_square_ang	426.24
PM7_COSMO_Volue_cubic_ang	538.14
PM7_Electron_Affinity_ev	-0.14
PM7_Ionization_Energy_ev	8.892
PM7_Energy_Gap_ev	9.032
PM7_Global_Hardness_ev	4.516
PM7_Global_Softness_ev	0.22143489813994685
PM7_Chemical_Potential_ev	-4.376
PM7_Electronigativity_ev	4.376
PM7_Back_Donation_Energy_ev	-1.129
PM7_Electrophilicity_ev	2.1201700620017716
OPENEYE_Name	~{N}-[(1~{S})-2-[(1~{S},3~{S})-3-hydroxypyrrolidin-1-yl]-1-phenyl-ethyl]-~{N}-methyl-2,2-diphenyl-acetamide
SMILES	c1ccc(cc1)C(c2ccccc2)C(=O)N(C)C(c3ccccc3)CN4CCC(C4)O
Canonical_SMILES	O[C@H]1CCN(C1)C[C@@H](N(C(=O)C(c1ccccc1)c1ccccc1)C)c1ccccc1
InChI	1/C27H30N2O2/c1-28(25(21-11-5-2-6-12-21)20-29-18-17-24(30)19-29)27(31)26(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,24-26,30H,17-20H2,1H3
InChI_3D	1S/C27H30N2O2/c1-28(25(21-11-5-2-6-12-21)20-29-18-17-24(30)19-29)27(31)26(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,24-26,30H,17-20H2,1H3/t24-,25+/m0/s1
AuxInfo	1/0/N:24,3,1,2,8,9,4,5,6,7,14,15,10,11,12,13,20,21,22,25,18,16,17,23,27,26,19,29,28,31,30/E:(3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(22,23)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;s20;;s20s22;;;s16s17s19;s18s25;s21s22s25;s19s24s27;d19;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s26;s27;s31;/rC:6.7568,4.4182,0;2.9907,8.1728,0;-3.2627,3.5369,0;6.2606,3.5499,0;6.258,5.2849,0;3.8589,7.6767,0;2.1239,7.674,0;-2.7665,4.4051,0;-2.7638,2.6701,0;5.2554,3.5484,0;5.2528,5.2834,0;3.8605,6.6715,0;2.1255,6.6688,0;-1.7613,4.4066,0;-1.7586,2.6716,0;4.7464,4.4151,0;2.9937,6.1624,0;-1.2523,3.5399,0;1.9964,4.4109,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;1.9991,2.6789,0;.4993,2.5426,0;2.9964,4.4124,0;.4977,3.5426,0;.5008,1.5426,0;1.4977,3.5441,0;1.4951,5.2762,0;2.7127,-.3666,0;7.2568,4.419,0;2.9899,8.6728,0;-3.7627,3.5361,0;6.5119,3.1177,0;6.508,5.718,0;4.2912,7.928,0;1.6909,7.924,0;-3.0178,4.8374,0;-3.0138,2.2371,0;5.0074,3.1143,0;5.0034,5.7168,0;4.2946,6.4234,0;1.6921,6.4194,0;-1.5132,4.8408,0;-1.5092,2.2383,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;2.4317,2.9295,0;1.5664,2.4282,0;2.2497,2.2462,0;.9993,2.5434,0;-.0007,2.5418,0;2.9972,3.9124,0;.497,4.0426,0;2.8664,-.8424,0;
Duplicates	DB05104_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05104_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05104_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05104_p0.sdf