CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12704_p0 (10487)

Formula C₂₂H₃₀Cl₂N₂O₂

MW 425.4

InChIKey NYKCGQQJNVPOLU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.68

logP 4.4983

PSA 32.78

MR 118.221

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.27664

PM7_Total_Energy_ev -4604.27968

PM7_Electronic_Energy_ev -42015.39536

PM7_Dipole_Debye 3.88572

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.585

PM7_LUMO_Energy_ev -0.5

PM7_COSMO_Area_square_ang 413.59

PM7_COSMO_Volue_cubic_ang 513.65

PM7_Electron_Affinity_ev 0.5

PM7_Ionization_Energy_ev 8.585

PM7_Energy_Gap_ev 8.085

PM7_Global_Hardness_ev 4.0425

PM7_Global_Softness_ev 0.24737167594310452

PM7_Chemical_Potential_ev -4.5425

PM7_Electronigativity_ev 4.5425

PM7_Back_Donation_Energy_ev -1.010625

PM7_Electrophilicity_ev 2.552171459492888

OPENEYE_Name 2-(3,4-dichlorophenyl)-~{N}-methyl-~{N}-[(5~{R},7~{S},8~{S})-7-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-8-yl]acetamide

SMILES c1cc(c(cc1CC(=O)N(C2CCC3(CCCO3)CC2N4CCCC4)C)Cl)Cl

Canonical_SMILES O=C(N([C@H]1CC[C@]2(C[C@@H]1N1CCCC1)CCCO2)C)Cc1ccc(c(c1)Cl)Cl

InChI 1/C22H30Cl2N2O2/c1-25(21(27)14-16-5-6-17(23)18(24)13-16)19-7-9-22(8-4-12-28-22)15-20(19)26-10-2-3-11-26/h5-6,13,19-20H,2-4,7-12,14-15H2,1H3

InChI_3D 1S/C22H30Cl2N2O2/c1-25(21(27)14-16-5-6-17(23)18(24)13-16)19-7-9-22(8-4-12-28-22)15-20(19)26-10-2-3-11-26/h5-6,13,19-20H,2-4,7-12,14-15H2,1H3/t19-,20-,22-/m0/s1

AuxInfo 1/0/N:21,8,9,10,1,2,11,12,13,15,16,17,3,22,14,4,5,6,19,18,7,20,27,28,24,23,25,26/E:(2,3)(10,11)/rA:58cCCCCCCCCCCCCCCCCCCCCCCNNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s8;;;s10;s11;;s8;s9;s10;s14;s11s18;s12s13s14;;s4s7;s15s16s18;s7s19s21;d7;s17s20;s5;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s21;s21;s21;s22;s22;/rC:2.549,9.0035,0;3.1848,9.7753,0;3.8851,7.8964,0;2.8941,8.0649,0;4.1758,9.6069,0;4.531,8.6666,0;1.6158,6.5267,0;;1.0015,0,0;-2.5814,3.1156,0;.1916,5.009,0;-1.5812,2.9824,0;-.8017,4.8316,0;-.4952,3.1152,0;-.3065,.9518,0;1.3133,.9518,0;-2.7637,4.108,0;.4981,3.2926,0;.8438,4.2428,0;-1.1453,3.8925,0;2.9479,5.4197,0;2.255,7.2958,0;.5008,1.5426,0;1.9623,5.5887,0;.6302,6.6957,0;-1.8763,4.5881,0;4.8116,10.3788,0;5.5169,8.4991,0;2.0561,9.0872,0;3.0102,10.2439,0;4.0576,7.4271,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-2.5953,2.6158,0;-3.0799,3.0772,0;.0188,5.4782,0;.6232,5.2614,0;-1.1102,2.8147,0;-1.6987,2.4964,0;-1.2941,4.9187,0;-.8022,5.3316,0;-.3237,2.6455,0;-.9282,2.8653,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-3.2434,3.9668,0;-2.9544,4.5702,0;.9906,3.2062,0;1.2774,3.9938,0;2.8634,4.9269,0;3.0324,5.9125,0;3.4407,5.3352,0;2.6395,6.9762,0;1.8704,7.6154,0;

Duplicates DB12704_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12704_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12704_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12704_p0.sdf

Formula	C₂₂H₃₀Cl₂N₂O₂
MW	425.4
InChIKey	NYKCGQQJNVPOLU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.68
logP	4.4983
PSA	32.78
MR	118.221
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.27664
PM7_Total_Energy_ev	-4604.27968
PM7_Electronic_Energy_ev	-42015.39536
PM7_Dipole_Debye	3.88572
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.585
PM7_LUMO_Energy_ev	-0.5
PM7_COSMO_Area_square_ang	413.59
PM7_COSMO_Volue_cubic_ang	513.65
PM7_Electron_Affinity_ev	0.5
PM7_Ionization_Energy_ev	8.585
PM7_Energy_Gap_ev	8.085
PM7_Global_Hardness_ev	4.0425
PM7_Global_Softness_ev	0.24737167594310452
PM7_Chemical_Potential_ev	-4.5425
PM7_Electronigativity_ev	4.5425
PM7_Back_Donation_Energy_ev	-1.010625
PM7_Electrophilicity_ev	2.552171459492888
OPENEYE_Name	2-(3,4-dichlorophenyl)-~{N}-methyl-~{N}-[(5~{R},7~{S},8~{S})-7-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-8-yl]acetamide
SMILES	c1cc(c(cc1CC(=O)N(C2CCC3(CCCO3)CC2N4CCCC4)C)Cl)Cl
Canonical_SMILES	O=C(N([C@H]1CC[C@]2(C[C@@H]1N1CCCC1)CCCO2)C)Cc1ccc(c(c1)Cl)Cl
InChI	1/C22H30Cl2N2O2/c1-25(21(27)14-16-5-6-17(23)18(24)13-16)19-7-9-22(8-4-12-28-22)15-20(19)26-10-2-3-11-26/h5-6,13,19-20H,2-4,7-12,14-15H2,1H3
InChI_3D	1S/C22H30Cl2N2O2/c1-25(21(27)14-16-5-6-17(23)18(24)13-16)19-7-9-22(8-4-12-28-22)15-20(19)26-10-2-3-11-26/h5-6,13,19-20H,2-4,7-12,14-15H2,1H3/t19-,20-,22-/m0/s1
AuxInfo	1/0/N:21,8,9,10,1,2,11,12,13,15,16,17,3,22,14,4,5,6,19,18,7,20,27,28,24,23,25,26/E:(2,3)(10,11)/rA:58cCCCCCCCCCCCCCCCCCCCCCCNNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s8;;;s10;s11;;s8;s9;s10;s14;s11s18;s12s13s14;;s4s7;s15s16s18;s7s19s21;d7;s17s20;s5;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s21;s21;s21;s22;s22;/rC:2.549,9.0035,0;3.1848,9.7753,0;3.8851,7.8964,0;2.8941,8.0649,0;4.1758,9.6069,0;4.531,8.6666,0;1.6158,6.5267,0;;1.0015,0,0;-2.5814,3.1156,0;.1916,5.009,0;-1.5812,2.9824,0;-.8017,4.8316,0;-.4952,3.1152,0;-.3065,.9518,0;1.3133,.9518,0;-2.7637,4.108,0;.4981,3.2926,0;.8438,4.2428,0;-1.1453,3.8925,0;2.9479,5.4197,0;2.255,7.2958,0;.5008,1.5426,0;1.9623,5.5887,0;.6302,6.6957,0;-1.8763,4.5881,0;4.8116,10.3788,0;5.5169,8.4991,0;2.0561,9.0872,0;3.0102,10.2439,0;4.0576,7.4271,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-2.5953,2.6158,0;-3.0799,3.0772,0;.0188,5.4782,0;.6232,5.2614,0;-1.1102,2.8147,0;-1.6987,2.4964,0;-1.2941,4.9187,0;-.8022,5.3316,0;-.3237,2.6455,0;-.9282,2.8653,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-3.2434,3.9668,0;-2.9544,4.5702,0;.9906,3.2062,0;1.2774,3.9938,0;2.8634,4.9269,0;3.0324,5.9125,0;3.4407,5.3352,0;2.6395,6.9762,0;1.8704,7.6154,0;
Duplicates	DB12704_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12704_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12704_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12704_p0.sdf