CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100890_p0 (934)

Formula C₂₈H₃₇N₃O₂

MW 447.62

InChIKey YXQSLSJCYHPICP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 8

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 4.95

logP 4.4149

PSA 36.02

MR 145.996

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.84059

PM7_Total_Energy_ev -5086.45153

PM7_Electronic_Energy_ev -50346.19664

PM7_Dipole_Debye 4.92965

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.672

PM7_LUMO_Energy_ev -0.182

PM7_COSMO_Area_square_ang 472.1

PM7_COSMO_Volue_cubic_ang 589.35

PM7_Electron_Affinity_ev 0.182

PM7_Ionization_Energy_ev 8.672

PM7_Energy_Gap_ev 8.49

PM7_Global_Hardness_ev 4.245

PM7_Global_Softness_ev 0.23557126030624265

PM7_Chemical_Potential_ev -4.427

PM7_Electronigativity_ev 4.427

PM7_Back_Donation_Energy_ev -1.06125

PM7_Electrophilicity_ev 2.308401531213192

OPENEYE_Name [4-[(~{S})-[(1~{S},2~{S},4~{S},5~{R})-4-allyl-2,5-dimethyl-piperazin-1-yl]-(3-methoxyphenyl)methyl]phenyl]-pyrrolidin-1-yl-methanone

SMILES c1cc(cc(c1)OC)C(c2ccc(cc2)C(=O)N3CCCC3)N4CC(N(CC4C)CC=C)C

Canonical_SMILES C=CCN1C[C@H](C)N(C[C@H]1C)[C@H](c1cccc(c1)OC)c1ccc(cc1)C(=O)N1CCCC1

InChI 1/C28H37N3O2/c1-5-15-30-19-22(3)31(20-21(30)2)27(25-9-8-10-26(18-25)33-4)23-11-13-24(14-12-23)28(32)29-16-6-7-17-29/h5,8-14,18,21-22,27H,1,6-7,15-17,19-20H2,2-4H3

InChI_3D 1S/C28H37N3O2/c1-5-15-30-19-22(3)31(20-21(30)2)27(25-9-8-10-26(18-25)33-4)23-11-13-24(14-12-23)28(32)29-16-6-7-17-29/h5,8-14,18,21-22,27H,1,6-7,15-17,19-20H2,2-4H3/t21-,22+,27+/m1/s1

AuxInfo 1/0/N:13,25,24,26,14,16,17,1,4,7,5,6,2,3,27,18,19,8,20,21,23,22,10,9,11,12,28,15,29,30,31,32,33/E:(6,7)(11,12)(13,14)(16,17)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;s2d3;s5d6;s4d8;d7s8;;d13;s9;;s16;s16;s17;;;s20;s21;s22;s23;;s14;s10s11;s15s18s19;s20s23s27;s21s22s28;d15;s12s26;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;/rC:4.1187,-1.3779,0;1.7349,-5.5105,0;-.0001,-5.5105,0;3.1187,-1.3823,0;1.7349,-4.5053,0;-.0001,-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,-7.758,0;-1.0823,-9.4647,0;-1.5844,-8.5981,0;-.1051,-9.2527,0;-.9171,-7.8512,0;0,1.0051,0;1.7348,0,0;;1.7348,1.0051,0;-.3403,-.9403,0;3.4576,.6979,0;6.0036,-4.6347,0;.8674,2.5126,0;.8674,-2.2476,0;.0014,-8.258,0;.8674,1.5126,0;.8674,-.4976,0;1.7334,-8.258,0;5.0036,-4.6361,0;4.3674,-.9442,0;2.1675,-5.7611,0;-.4328,-5.7611,0;2.868,-.9496,0;2.1686,-4.2566,0;-.4338,-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;-1.5386,-9.6691,0;-.9262,-9.9397,0;-1.9201,-8.2276,0;-1.9882,-8.8929,0;-.0518,-9.7499,0;.3949,-9.2527,0;-.6683,-7.4175,0;-1.3226,-7.5586,0;-.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;6.0029,-4.1347,0;6.0043,-5.1347,0;6.5036,-4.634,0;1.3674,2.5126,0;.3674,2.5126,0;.3674,-2.2476,0;

Duplicates CHEMBL100890_p0;CHEMBL101231_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100890_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100890_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100890_p0.sdf

Formula	C₂₈H₃₇N₃O₂
MW	447.62
InChIKey	YXQSLSJCYHPICP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	8
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	4.95
logP	4.4149
PSA	36.02
MR	145.996
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.84059
PM7_Total_Energy_ev	-5086.45153
PM7_Electronic_Energy_ev	-50346.19664
PM7_Dipole_Debye	4.92965
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.672
PM7_LUMO_Energy_ev	-0.182
PM7_COSMO_Area_square_ang	472.1
PM7_COSMO_Volue_cubic_ang	589.35
PM7_Electron_Affinity_ev	0.182
PM7_Ionization_Energy_ev	8.672
PM7_Energy_Gap_ev	8.49
PM7_Global_Hardness_ev	4.245
PM7_Global_Softness_ev	0.23557126030624265
PM7_Chemical_Potential_ev	-4.427
PM7_Electronigativity_ev	4.427
PM7_Back_Donation_Energy_ev	-1.06125
PM7_Electrophilicity_ev	2.308401531213192
OPENEYE_Name	[4-[(~{S})-[(1~{S},2~{S},4~{S},5~{R})-4-allyl-2,5-dimethyl-piperazin-1-yl]-(3-methoxyphenyl)methyl]phenyl]-pyrrolidin-1-yl-methanone
SMILES	c1cc(cc(c1)OC)C(c2ccc(cc2)C(=O)N3CCCC3)N4CC(N(CC4C)CC=C)C
Canonical_SMILES	C=CCN1C[C@H](C)N(C[C@H]1C)[C@H](c1cccc(c1)OC)c1ccc(cc1)C(=O)N1CCCC1
InChI	1/C28H37N3O2/c1-5-15-30-19-22(3)31(20-21(30)2)27(25-9-8-10-26(18-25)33-4)23-11-13-24(14-12-23)28(32)29-16-6-7-17-29/h5,8-14,18,21-22,27H,1,6-7,15-17,19-20H2,2-4H3
InChI_3D	1S/C28H37N3O2/c1-5-15-30-19-22(3)31(20-21(30)2)27(25-9-8-10-26(18-25)33-4)23-11-13-24(14-12-23)28(32)29-16-6-7-17-29/h5,8-14,18,21-22,27H,1,6-7,15-17,19-20H2,2-4H3/t21-,22+,27+/m1/s1
AuxInfo	1/0/N:13,25,24,26,14,16,17,1,4,7,5,6,2,3,27,18,19,8,20,21,23,22,10,9,11,12,28,15,29,30,31,32,33/E:(6,7)(11,12)(13,14)(16,17)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;s2d3;s5d6;s4d8;d7s8;;d13;s9;;s16;s16;s17;;;s20;s21;s22;s23;;s14;s10s11;s15s18s19;s20s23s27;s21s22s28;d15;s12s26;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;/rC:4.1187,-1.3779,0;1.7349,-5.5105,0;-.0001,-5.5105,0;3.1187,-1.3823,0;1.7349,-4.5053,0;-.0001,-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,-7.758,0;-1.0823,-9.4647,0;-1.5844,-8.5981,0;-.1051,-9.2527,0;-.9171,-7.8512,0;0,1.0051,0;1.7348,0,0;;1.7348,1.0051,0;-.3403,-.9403,0;3.4576,.6979,0;6.0036,-4.6347,0;.8674,2.5126,0;.8674,-2.2476,0;.0014,-8.258,0;.8674,1.5126,0;.8674,-.4976,0;1.7334,-8.258,0;5.0036,-4.6361,0;4.3674,-.9442,0;2.1675,-5.7611,0;-.4328,-5.7611,0;2.868,-.9496,0;2.1686,-4.2566,0;-.4338,-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;-1.5386,-9.6691,0;-.9262,-9.9397,0;-1.9201,-8.2276,0;-1.9882,-8.8929,0;-.0518,-9.7499,0;.3949,-9.2527,0;-.6683,-7.4175,0;-1.3226,-7.5586,0;-.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;6.0029,-4.1347,0;6.0043,-5.1347,0;6.5036,-4.634,0;1.3674,2.5126,0;.3674,2.5126,0;.3674,-2.2476,0;
Duplicates	CHEMBL100890_p0;CHEMBL101231_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100890_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100890_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100890_p0.sdf