CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100890_p7 (935)

Formula C₂₈H₃₈N₃O₂

MW 448.63

InChIKey YXQSLSJCYHPICP-MVLKPGFMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.95

logP 4.6291

PSA 37.22

MR 146.959

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 122.27274

PM7_Total_Energy_ev -5093.95776

PM7_Electronic_Energy_ev -50721.01191

PM7_Dipole_Debye 8.45786

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.196

PM7_LUMO_Energy_ev -3.663

PM7_COSMO_Area_square_ang 476.71

PM7_COSMO_Volue_cubic_ang 590.65

PM7_Electron_Affinity_ev 3.663

PM7_Ionization_Energy_ev 11.196

PM7_Energy_Gap_ev 7.533

PM7_Global_Hardness_ev 3.7665

PM7_Global_Softness_ev 0.265498473383778

PM7_Chemical_Potential_ev -7.4295

PM7_Electronigativity_ev 7.4295

PM7_Back_Donation_Energy_ev -0.941625

PM7_Electrophilicity_ev 7.327422043010753

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

SMILES c1cc(cc(c1)OC)C(c2ccc(cc2)C(=O)N3CCCC3)[NH+]4CC(N(CC4C)CC=C)C

Canonical_SMILES C=CCN1C[C@H](C)[N@@H+](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/p+1/fC28H38N3O2/h31H/q+1

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/p+1/t21-,22+,27+/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/rC:-3.0199,3.7722,0;2.7943,3.2846,0;1.6765,4.6115,0;-2.3723,3.0102,0;2.0255,2.637,0;.9077,3.9639,0;-2.6793,4.7179,0;-1.0469,4.1301,0;2.6159,4.2686,0;1.0783,2.9734,0;-1.3875,3.1843,0;-1.6911,4.9017,0;.0014,-4.7527,0;.8674,-4.2527,0;3.9543,5.396,0;4.0035,7.9867,0;3.0172,7.8124,0;4.4709,7.1028,0;2.8759,6.8209,0;0,-1.0051,0;1.7348,0,0;;1.7348,-1.0051,0;-.9845,-.1755,0;2.0751,-1.9454,0;-1.9976,6.6064,0;.8674,-3.2527,0;-.2601,1.8459,0;3.7788,6.3805,0;.8674,-1.5027,0;.8674,.5075,0;4.8947,5.0558,0;-1.3522,5.8425,0;-3.5119,3.683,0;3.2647,3.1152,0;1.5895,5.1039,0;-2.5417,2.5398,0;2.1148,2.145,0;.4381,4.1354,0;-3.0031,5.0989,0;-.5545,4.2171,0;.0014,-5.2527,0;-.4316,-4.5027,0;1.3004,-4.5027,0;3.8659,8.4674,0;4.4673,8.1734,0;2.5176,7.8305,0;2.9826,8.3112,0;4.8855,7.3823,0;4.793,6.7204,0;2.7045,6.3512,0;2.3909,6.9425,0;-.1701,-1.4753,0;-.4925,-.9187,0;1.9076,.4692,0;2.227,-.0878,0;-.1728,.4692,0;2.2273,-.9187,0;-.8967,-.6678,0;-1.0722,.3167,0;-1.4767,-.2633,0;1.6049,-2.1156,0;2.5452,-1.7753,0;2.2452,-2.4156,0;-1.6157,6.9291,0;-2.3795,6.2837,0;-2.3203,6.9883,0;.3674,-3.2527,0;1.3674,-3.2527,0;-.6425,1.5238,0;1.1895,.8899,0;

Duplicates CHEMBL100890_p7;CHEMBL101231_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100890_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100890_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100890_p7.sdf

Formula	C₂₈H₃₈N₃O₂
MW	448.63
InChIKey	YXQSLSJCYHPICP-MVLKPGFMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.95
logP	4.6291
PSA	37.22
MR	146.959
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	122.27274
PM7_Total_Energy_ev	-5093.95776
PM7_Electronic_Energy_ev	-50721.01191
PM7_Dipole_Debye	8.45786
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.196
PM7_LUMO_Energy_ev	-3.663
PM7_COSMO_Area_square_ang	476.71
PM7_COSMO_Volue_cubic_ang	590.65
PM7_Electron_Affinity_ev	3.663
PM7_Ionization_Energy_ev	11.196
PM7_Energy_Gap_ev	7.533
PM7_Global_Hardness_ev	3.7665
PM7_Global_Softness_ev	0.265498473383778
PM7_Chemical_Potential_ev	-7.4295
PM7_Electronigativity_ev	7.4295
PM7_Back_Donation_Energy_ev	-0.941625
PM7_Electrophilicity_ev	7.327422043010753
OPENEYE_Name	[4-[(~{S})-[(1~{S},2~{S},4~{S},5~{R})-4-allyl-2,5-dimethyl-piperazin-1-ium-1-yl]-(3-methoxyphenyl)methyl]phenyl]-pyrrolidin-1-yl-methanone
SMILES	c1cc(cc(c1)OC)C(c2ccc(cc2)C(=O)N3CCCC3)[NH+]4CC(N(CC4C)CC=C)C
Canonical_SMILES	C=CCN1C[C@H](C)[N@@H+](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/p+1/fC28H38N3O2/h31H/q+1
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/p+1/t21-,22+,27+/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/rC:-3.0199,3.7722,0;2.7943,3.2846,0;1.6765,4.6115,0;-2.3723,3.0102,0;2.0255,2.637,0;.9077,3.9639,0;-2.6793,4.7179,0;-1.0469,4.1301,0;2.6159,4.2686,0;1.0783,2.9734,0;-1.3875,3.1843,0;-1.6911,4.9017,0;.0014,-4.7527,0;.8674,-4.2527,0;3.9543,5.396,0;4.0035,7.9867,0;3.0172,7.8124,0;4.4709,7.1028,0;2.8759,6.8209,0;0,-1.0051,0;1.7348,0,0;;1.7348,-1.0051,0;-.9845,-.1755,0;2.0751,-1.9454,0;-1.9976,6.6064,0;.8674,-3.2527,0;-.2601,1.8459,0;3.7788,6.3805,0;.8674,-1.5027,0;.8674,.5075,0;4.8947,5.0558,0;-1.3522,5.8425,0;-3.5119,3.683,0;3.2647,3.1152,0;1.5895,5.1039,0;-2.5417,2.5398,0;2.1148,2.145,0;.4381,4.1354,0;-3.0031,5.0989,0;-.5545,4.2171,0;.0014,-5.2527,0;-.4316,-4.5027,0;1.3004,-4.5027,0;3.8659,8.4674,0;4.4673,8.1734,0;2.5176,7.8305,0;2.9826,8.3112,0;4.8855,7.3823,0;4.793,6.7204,0;2.7045,6.3512,0;2.3909,6.9425,0;-.1701,-1.4753,0;-.4925,-.9187,0;1.9076,.4692,0;2.227,-.0878,0;-.1728,.4692,0;2.2273,-.9187,0;-.8967,-.6678,0;-1.0722,.3167,0;-1.4767,-.2633,0;1.6049,-2.1156,0;2.5452,-1.7753,0;2.2452,-2.4156,0;-1.6157,6.9291,0;-2.3795,6.2837,0;-2.3203,6.9883,0;.3674,-3.2527,0;1.3674,-3.2527,0;-.6425,1.5238,0;1.1895,.8899,0;
Duplicates	CHEMBL100890_p7;CHEMBL101231_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100890_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100890_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100890_p7.sdf