CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102150_p0 (2312)

Formula C₃₀H₄₃N₃O₂

MW 477.69

InChIKey CYJXAMPRIJGYPS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 80

Rotat_Bonds 12

Unbranched_Chain 4

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 1

XLogP3 0

XLogP 6.31

logP 5.5032

PSA 36.02

MR 153.81

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.72115

PM7_Total_Energy_ev -5413.60324

PM7_Electronic_Energy_ev -57095.95012

PM7_Dipole_Debye 5.59314

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.685

PM7_LUMO_Energy_ev -0.135

PM7_COSMO_Area_square_ang 503.03

PM7_COSMO_Volue_cubic_ang 663.15

PM7_Electron_Affinity_ev 0.135

PM7_Ionization_Energy_ev 8.685

PM7_Energy_Gap_ev 8.55

PM7_Global_Hardness_ev 4.275

PM7_Global_Softness_ev 0.23391812865497075

PM7_Chemical_Potential_ev -4.41

PM7_Electronigativity_ev 4.41

PM7_Back_Donation_Energy_ev -1.06875

PM7_Electrophilicity_ev 2.2746315789473686

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

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

Canonical_SMILES CCCCN(C(=O)c1ccc(cc1)[C@@H](N1C[C@@H](C)N(C[C@@H]1C)CC=C)c1cccc(c1)OC)CC

InChI 1/C30H43N3O2/c1-7-10-19-31(9-3)30(34)26-16-14-25(15-17-26)29(27-12-11-13-28(20-27)35-6)33-22-23(4)32(18-8-2)21-24(33)5/h8,11-17,20,23-24,29H,2,7,9-10,18-19,21-22H2,1,3-6H3

InChI_3D 1S/C30H43N3O2/c1-7-10-19-31(9-3)30(34)26-16-14-25(15-17-26)29(27-12-11-13-28(20-27)35-6)33-22-23(4)32(18-8-2)21-24(33)5/h8,11-17,20,23-24,29H,2,7,9-10,18-19,21-22H2,1,3-6H3/t23-,24+,29-/m1/s1

AuxInfo 1/0/N:22,13,23,21,20,24,26,14,28,27,1,4,7,5,6,2,3,25,29,8,16,17,19,18,10,9,11,12,30,15,33,31,32,34,35/E:(14,15)(16,17)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;s2d3;s5d6;s4d8;d7s8;;d13;s9;;;s16;s17;s18;s19;;;;s14;s22;s26;s23;s27;s10s11;s16s19s25;s17s18s30;s15s28s29;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;s27;s28;s28;s29;s29;s30;/rC:4.1187,-1.3779,0;-.0001,-5.5105,0;1.7349,-5.5105,0;3.1187,-1.3823,0;-.0001,-4.5053,0;1.7349,-4.5053,0;4.6226,-2.2477,0;3.1213,-3.1174,0;.8674,-6.008,0;.8674,-3.9976,0;2.6174,-2.2476,0;4.1264,-3.1219,0;1.7334,4.0126,0;.8674,3.5126,0;.8674,-7.008,0;0,1.0051,0;1.7348,0,0;;1.7348,1.0051,0;-.3403,-.9403,0;3.4576,.6979,0;1.7334,-11.508,0;3.4655,-6.508,0;6.0036,-4.6347,0;.8674,2.5126,0;1.7334,-10.508,0;1.7334,-9.508,0;2.5994,-7.008,0;1.7334,-8.508,0;.8674,-2.2476,0;.8674,1.5126,0;.8674,-.4976,0;1.7334,-7.508,0;.0014,-7.508,0;5.0036,-4.6361,0;4.3674,-.9442,0;-.4328,-5.7611,0;2.1675,-5.7611,0;2.868,-.9496,0;-.4338,-4.2566,0;2.1686,-4.2566,0;5.1226,-2.2455,0;2.8706,-3.55,0;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;1.2334,-11.508,0;2.2334,-11.508,0;1.7334,-12.008,0;3.2155,-6.075,0;3.7155,-6.941,0;3.8985,-6.258,0;6.0029,-4.1347,0;6.0043,-5.1347,0;6.5036,-4.634,0;1.3674,2.5126,0;.3674,2.5126,0;1.2334,-10.508,0;2.2334,-10.508,0;1.2334,-9.508,0;2.2334,-9.508,0;2.8494,-7.441,0;2.3494,-6.575,0;1.2334,-8.508,0;2.2334,-8.508,0;.3674,-2.2476,0;

Duplicates CHEMBL102150_p0;CHEMBL431250_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102150_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102150_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102150_p0.sdf

Formula	C₃₀H₄₃N₃O₂
MW	477.69
InChIKey	CYJXAMPRIJGYPS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	80
Rotat_Bonds	12
Unbranched_Chain	4
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	1
XLogP3	0
XLogP	6.31
logP	5.5032
PSA	36.02
MR	153.81
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.72115
PM7_Total_Energy_ev	-5413.60324
PM7_Electronic_Energy_ev	-57095.95012
PM7_Dipole_Debye	5.59314
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.685
PM7_LUMO_Energy_ev	-0.135
PM7_COSMO_Area_square_ang	503.03
PM7_COSMO_Volue_cubic_ang	663.15
PM7_Electron_Affinity_ev	0.135
PM7_Ionization_Energy_ev	8.685
PM7_Energy_Gap_ev	8.55
PM7_Global_Hardness_ev	4.275
PM7_Global_Softness_ev	0.23391812865497075
PM7_Chemical_Potential_ev	-4.41
PM7_Electronigativity_ev	4.41
PM7_Back_Donation_Energy_ev	-1.06875
PM7_Electrophilicity_ev	2.2746315789473686
OPENEYE_Name	4-[(~{R})-[(1~{S},2~{S},4~{S},5~{R})-4-allyl-2,5-dimethyl-piperazin-1-yl]-(3-methoxyphenyl)methyl]-~{N}-butyl-~{N}-ethyl-benzamide
SMILES	c1cc(cc(c1)OC)C(c2ccc(cc2)C(=O)N(CC)CCCC)N3CC(N(CC3C)CC=C)C
Canonical_SMILES	CCCCN(C(=O)c1ccc(cc1)[C@@H](N1C[C@@H](C)N(C[C@@H]1C)CC=C)c1cccc(c1)OC)CC
InChI	1/C30H43N3O2/c1-7-10-19-31(9-3)30(34)26-16-14-25(15-17-26)29(27-12-11-13-28(20-27)35-6)33-22-23(4)32(18-8-2)21-24(33)5/h8,11-17,20,23-24,29H,2,7,9-10,18-19,21-22H2,1,3-6H3
InChI_3D	1S/C30H43N3O2/c1-7-10-19-31(9-3)30(34)26-16-14-25(15-17-26)29(27-12-11-13-28(20-27)35-6)33-22-23(4)32(18-8-2)21-24(33)5/h8,11-17,20,23-24,29H,2,7,9-10,18-19,21-22H2,1,3-6H3/t23-,24+,29-/m1/s1
AuxInfo	1/0/N:22,13,23,21,20,24,26,14,28,27,1,4,7,5,6,2,3,25,29,8,16,17,19,18,10,9,11,12,30,15,33,31,32,34,35/E:(14,15)(16,17)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;s2d3;s5d6;s4d8;d7s8;;d13;s9;;;s16;s17;s18;s19;;;;s14;s22;s26;s23;s27;s10s11;s16s19s25;s17s18s30;s15s28s29;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;s27;s28;s28;s29;s29;s30;/rC:4.1187,-1.3779,0;-.0001,-5.5105,0;1.7349,-5.5105,0;3.1187,-1.3823,0;-.0001,-4.5053,0;1.7349,-4.5053,0;4.6226,-2.2477,0;3.1213,-3.1174,0;.8674,-6.008,0;.8674,-3.9976,0;2.6174,-2.2476,0;4.1264,-3.1219,0;1.7334,4.0126,0;.8674,3.5126,0;.8674,-7.008,0;0,1.0051,0;1.7348,0,0;;1.7348,1.0051,0;-.3403,-.9403,0;3.4576,.6979,0;1.7334,-11.508,0;3.4655,-6.508,0;6.0036,-4.6347,0;.8674,2.5126,0;1.7334,-10.508,0;1.7334,-9.508,0;2.5994,-7.008,0;1.7334,-8.508,0;.8674,-2.2476,0;.8674,1.5126,0;.8674,-.4976,0;1.7334,-7.508,0;.0014,-7.508,0;5.0036,-4.6361,0;4.3674,-.9442,0;-.4328,-5.7611,0;2.1675,-5.7611,0;2.868,-.9496,0;-.4338,-4.2566,0;2.1686,-4.2566,0;5.1226,-2.2455,0;2.8706,-3.55,0;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;1.2334,-11.508,0;2.2334,-11.508,0;1.7334,-12.008,0;3.2155,-6.075,0;3.7155,-6.941,0;3.8985,-6.258,0;6.0029,-4.1347,0;6.0043,-5.1347,0;6.5036,-4.634,0;1.3674,2.5126,0;.3674,2.5126,0;1.2334,-10.508,0;2.2334,-10.508,0;1.2334,-9.508,0;2.2334,-9.508,0;2.8494,-7.441,0;2.3494,-6.575,0;1.2334,-8.508,0;2.2334,-8.508,0;.3674,-2.2476,0;
Duplicates	CHEMBL102150_p0;CHEMBL431250_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102150_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102150_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102150_p0.sdf