CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100234_p0 (253)

Formula C₂₇H₃₇N₃O₂

MW 435.61

InChIKey GWFIDOKEVUDHAB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 71

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.93

logP 4.3329

PSA 36.02

MR 139.388

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.09228

PM7_Total_Energy_ev -4963.67354

PM7_Electronic_Energy_ev -48636.04189

PM7_Dipole_Debye 5.47273

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.694

PM7_LUMO_Energy_ev -0.215

PM7_COSMO_Area_square_ang 469.84

PM7_COSMO_Volue_cubic_ang 583.46

PM7_Electron_Affinity_ev 0.215

PM7_Ionization_Energy_ev 8.694

PM7_Energy_Gap_ev 8.479

PM7_Global_Hardness_ev 4.2395

PM7_Global_Softness_ev 0.23587687227267368

PM7_Chemical_Potential_ev -4.4545

PM7_Electronigativity_ev 4.4545

PM7_Back_Donation_Energy_ev -1.059875

PM7_Electrophilicity_ev 2.340201704210402

OPENEYE_Name 4-[(~{S})-[(1~{S},2~{S},4~{S},5~{R})-4-allyl-2,5-dimethyl-piperazin-1-yl]-(3-methoxyphenyl)methyl]-~{N}-ethyl-~{N}-methyl-benzamide

SMILES c1cc(cc(c1)OC)C(c2ccc(cc2)C(=O)N(C)CC)N3CC(N(CC3C)CC=C)C

Canonical_SMILES C=CCN1C[C@H](C)N(C[C@H]1C)[C@H](c1cccc(c1)OC)c1ccc(cc1)C(=O)N(CC)C

InChI 1/C27H37N3O2/c1-7-16-29-18-21(4)30(19-20(29)3)26(24-10-9-11-25(17-24)32-6)22-12-14-23(15-13-22)27(31)28(5)8-2/h7,9-15,17,20-21,26H,1,8,16,18-19H2,2-6H3

InChI_3D 1S/C27H37N3O2/c1-7-16-29-18-21(4)30(19-20(29)3)26(24-10-9-11-25(17-24)32-6)22-12-14-23(15-13-22)27(31)28(5)8-2/h7,9-15,17,20-21,26H,1,8,16,18-19H2,2-6H3/t20-,21+,26+/m1/s1

AuxInfo 1/0/N:13,22,21,20,23,24,14,26,1,4,7,5,6,2,3,25,8,16,17,19,18,10,9,11,12,27,15,30,28,29,31,32/E:(12,13)(14,15)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;s2d3;s5d6;s4d8;d7s8;;d13;s9;;;s16;s17;s18;s19;;;;s14;s22;s10s11;s16s19s25;s17s18s27;s15s23s26;d15;s12s24;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;/rC:1.7371,-5.4989,0;4.1303,-1.3801,0;4.1303,-3.1151,0;1.7327,-4.4989,0;3.1251,-1.3801,0;3.1251,-3.1151,0;.8673,-6.0028,0;-.0024,-4.5015,0;4.6278,-2.2476,0;2.6174,-2.2476,0;.8674,-3.9976,0;-.0069,-5.5066,0;1.7334,4.0126,0;.8674,3.5126,0;6.3778,-2.2476,0;0,1.0051,0;1.7348,0,0;;1.7348,1.0051,0;-.3403,-.9403,0;3.4576,.6979,0;8.8778,-1.3816,0;6.3778,-.5156,0;-.8707,-7.0079,0;.8674,2.5126,0;7.8778,-1.3816,0;.8674,-2.2476,0;.8674,1.5126,0;.8674,-.4976,0;6.8778,-1.3816,0;6.8778,-3.1136,0;-.8722,-6.0079,0;2.1708,-5.7476,0;4.3809,-.9475,0;4.3809,-3.5477,0;2.1654,-4.2482,0;2.8764,-.9464,0;2.8764,-3.5488,0;.8695,-6.5028,0;-.435,-4.2508,0;2.1664,3.7626,0;1.7334,4.5126,0;.4344,3.7626,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;-.4925,.0864,0;1.9076,1.4743,0;.1299,-1.1105,0;-.5104,-1.4105,0;-.8104,-.7702,0;3.5454,1.1901,0;3.3699,.2057,0;3.9499,.6101,0;8.8778,-1.8816,0;8.8778,-.8816,0;9.3778,-1.3816,0;5.9448,-.7655,0;6.8108,-.2656,0;6.1278,-.0825,0;-.3707,-7.0071,0;-1.3707,-7.0086,0;-.87,-7.5079,0;1.3674,2.5126,0;.3674,2.5126,0;7.8778,-1.8816,0;7.8778,-.8816,0;.3674,-2.2476,0;

Duplicates CHEMBL100234_p0;CHEMBL431276_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100234_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100234_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100234_p0.sdf

Formula	C₂₇H₃₇N₃O₂
MW	435.61
InChIKey	GWFIDOKEVUDHAB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	71
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.93
logP	4.3329
PSA	36.02
MR	139.388
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.09228
PM7_Total_Energy_ev	-4963.67354
PM7_Electronic_Energy_ev	-48636.04189
PM7_Dipole_Debye	5.47273
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.694
PM7_LUMO_Energy_ev	-0.215
PM7_COSMO_Area_square_ang	469.84
PM7_COSMO_Volue_cubic_ang	583.46
PM7_Electron_Affinity_ev	0.215
PM7_Ionization_Energy_ev	8.694
PM7_Energy_Gap_ev	8.479
PM7_Global_Hardness_ev	4.2395
PM7_Global_Softness_ev	0.23587687227267368
PM7_Chemical_Potential_ev	-4.4545
PM7_Electronigativity_ev	4.4545
PM7_Back_Donation_Energy_ev	-1.059875
PM7_Electrophilicity_ev	2.340201704210402
OPENEYE_Name	4-[(~{S})-[(1~{S},2~{S},4~{S},5~{R})-4-allyl-2,5-dimethyl-piperazin-1-yl]-(3-methoxyphenyl)methyl]-~{N}-ethyl-~{N}-methyl-benzamide
SMILES	c1cc(cc(c1)OC)C(c2ccc(cc2)C(=O)N(C)CC)N3CC(N(CC3C)CC=C)C
Canonical_SMILES	C=CCN1C[C@H](C)N(C[C@H]1C)[C@H](c1cccc(c1)OC)c1ccc(cc1)C(=O)N(CC)C
InChI	1/C27H37N3O2/c1-7-16-29-18-21(4)30(19-20(29)3)26(24-10-9-11-25(17-24)32-6)22-12-14-23(15-13-22)27(31)28(5)8-2/h7,9-15,17,20-21,26H,1,8,16,18-19H2,2-6H3
InChI_3D	1S/C27H37N3O2/c1-7-16-29-18-21(4)30(19-20(29)3)26(24-10-9-11-25(17-24)32-6)22-12-14-23(15-13-22)27(31)28(5)8-2/h7,9-15,17,20-21,26H,1,8,16,18-19H2,2-6H3/t20-,21+,26+/m1/s1
AuxInfo	1/0/N:13,22,21,20,23,24,14,26,1,4,7,5,6,2,3,25,8,16,17,19,18,10,9,11,12,27,15,30,28,29,31,32/E:(12,13)(14,15)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;s2d3;s5d6;s4d8;d7s8;;d13;s9;;;s16;s17;s18;s19;;;;s14;s22;s10s11;s16s19s25;s17s18s27;s15s23s26;d15;s12s24;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;/rC:1.7371,-5.4989,0;4.1303,-1.3801,0;4.1303,-3.1151,0;1.7327,-4.4989,0;3.1251,-1.3801,0;3.1251,-3.1151,0;.8673,-6.0028,0;-.0024,-4.5015,0;4.6278,-2.2476,0;2.6174,-2.2476,0;.8674,-3.9976,0;-.0069,-5.5066,0;1.7334,4.0126,0;.8674,3.5126,0;6.3778,-2.2476,0;0,1.0051,0;1.7348,0,0;;1.7348,1.0051,0;-.3403,-.9403,0;3.4576,.6979,0;8.8778,-1.3816,0;6.3778,-.5156,0;-.8707,-7.0079,0;.8674,2.5126,0;7.8778,-1.3816,0;.8674,-2.2476,0;.8674,1.5126,0;.8674,-.4976,0;6.8778,-1.3816,0;6.8778,-3.1136,0;-.8722,-6.0079,0;2.1708,-5.7476,0;4.3809,-.9475,0;4.3809,-3.5477,0;2.1654,-4.2482,0;2.8764,-.9464,0;2.8764,-3.5488,0;.8695,-6.5028,0;-.435,-4.2508,0;2.1664,3.7626,0;1.7334,4.5126,0;.4344,3.7626,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;-.4925,.0864,0;1.9076,1.4743,0;.1299,-1.1105,0;-.5104,-1.4105,0;-.8104,-.7702,0;3.5454,1.1901,0;3.3699,.2057,0;3.9499,.6101,0;8.8778,-1.8816,0;8.8778,-.8816,0;9.3778,-1.3816,0;5.9448,-.7655,0;6.8108,-.2656,0;6.1278,-.0825,0;-.3707,-7.0071,0;-1.3707,-7.0086,0;-.87,-7.5079,0;1.3674,2.5126,0;.3674,2.5126,0;7.8778,-1.8816,0;7.8778,-.8816,0;.3674,-2.2476,0;
Duplicates	CHEMBL100234_p0;CHEMBL431276_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100234_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100234_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100234_p0.sdf