CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102197_p7 (2356)

Formula C₂₆H₃₆N₃O₂

MW 422.59

InChIKey PVVQIDJUCGYOLM-JWZCZUCWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 69

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 4.53

logP 4.157

PSA 37.22

MR 135.544

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 120.80891

PM7_Total_Energy_ev -4821.21281

PM7_Electronic_Energy_ev -46468.41668

PM7_Dipole_Debye 7.585

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.215

PM7_LUMO_Energy_ev -3.629

PM7_COSMO_Area_square_ang 457.09

PM7_COSMO_Volue_cubic_ang 565.1

PM7_Electron_Affinity_ev 3.629

PM7_Ionization_Energy_ev 11.215

PM7_Energy_Gap_ev 7.586

PM7_Global_Hardness_ev 3.793

PM7_Global_Softness_ev 0.2636435539151068

PM7_Chemical_Potential_ev -7.422

PM7_Electronigativity_ev 7.422

PM7_Back_Donation_Energy_ev -0.94825

PM7_Electrophilicity_ev 7.26154547851305

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]-~{N},~{N}-dimethyl-benzamide

SMILES c1cc(cc(c1)OC)C(c2ccc(cc2)C(=O)N(C)C)[NH+]3CC(N(CC3C)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)N(C)C

InChI 1/C26H35N3O2/c1-7-15-28-17-20(3)29(18-19(28)2)25(23-9-8-10-24(16-23)31-6)21-11-13-22(14-12-21)26(30)27(4)5/h7-14,16,19-20,25H,1,15,17-18H2,2-6H3/p+1/fC26H36N3O2/h29H/q+1

InChI_3D 1S/C26H35N3O2/c1-7-15-28-17-20(3)29(18-19(28)2)25(23-9-8-10-24(16-23)31-6)21-11-13-22(14-12-21)26(30)27(4)5/h7-14,16,19-20,25H,1,15,17-18H2,2-6H3/p+1/t19-,20+,25+/m1/s1

AuxInfo 1/1/N:13,21,20,22,23,24,14,1,4,7,5,6,2,3,25,8,16,17,19,18,10,9,11,12,26,15,29,27,28,30,31/E:(4,5)(11,12)(13,14)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;s2d3;s5d6;s4d8;d7s8;;d13;s9;;;s16;s17;s18;s19;;;;s14;s10s11;s16s19s25;s17s18s26;s15s22s23;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;s28;/rC:-1.2064,4.3192,0;2.7943,3.2846,0;1.6765,4.6115,0;-.5655,3.5516,0;2.0255,2.637,0;.9077,3.9639,0;-2.1963,4.1442,0;-1.8942,2.4357,0;2.6159,4.2686,0;1.0783,2.9734,0;-.9043,2.6107,0;-2.5452,3.2015,0;.0014,-4.7527,0;.8674,-4.2527,0;3.9543,5.396,0;0,-1.0051,0;1.7348,0,0;;1.7348,-1.0051,0;-.9845,-.1755,0;2.0751,-1.9454,0;2.8384,6.7207,0;4.5436,7.0248,0;-4.9116,3.6626,0;.8674,-3.2527,0;-.2601,1.8459,0;.8674,-1.5027,0;.8674,.5075,0;3.7788,6.3805,0;4.8947,5.0558,0;-4.2684,2.8968,0;-1.0349,4.7889,0;3.2647,3.1152,0;1.5895,5.1039,0;-.0731,3.6386,0;2.1148,2.145,0;.4381,4.1354,0;-2.5167,4.528,0;-2.0636,1.9653,0;.0014,-5.2527,0;-.4316,-4.5027,0;1.3004,-4.5027,0;-.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;2.6683,6.2506,0;3.0085,7.1909,0;2.3683,6.8908,0;4.2214,7.4072,0;4.8657,6.6424,0;4.926,7.3469,0;-4.5287,3.9842,0;-5.2944,3.341,0;-5.2332,4.0454,0;.3674,-3.2527,0;1.3674,-3.2527,0;-.6425,1.5238,0;1.1895,.8899,0;

Duplicates CHEMBL102197_p7;CHEMBL316845_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102197_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102197_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102197_p7.sdf

Formula	C₂₆H₃₆N₃O₂
MW	422.59
InChIKey	PVVQIDJUCGYOLM-JWZCZUCWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	69
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	4.53
logP	4.157
PSA	37.22
MR	135.544
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	120.80891
PM7_Total_Energy_ev	-4821.21281
PM7_Electronic_Energy_ev	-46468.41668
PM7_Dipole_Debye	7.585
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.215
PM7_LUMO_Energy_ev	-3.629
PM7_COSMO_Area_square_ang	457.09
PM7_COSMO_Volue_cubic_ang	565.1
PM7_Electron_Affinity_ev	3.629
PM7_Ionization_Energy_ev	11.215
PM7_Energy_Gap_ev	7.586
PM7_Global_Hardness_ev	3.793
PM7_Global_Softness_ev	0.2636435539151068
PM7_Chemical_Potential_ev	-7.422
PM7_Electronigativity_ev	7.422
PM7_Back_Donation_Energy_ev	-0.94825
PM7_Electrophilicity_ev	7.26154547851305
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]-~{N},~{N}-dimethyl-benzamide
SMILES	c1cc(cc(c1)OC)C(c2ccc(cc2)C(=O)N(C)C)[NH+]3CC(N(CC3C)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)N(C)C
InChI	1/C26H35N3O2/c1-7-15-28-17-20(3)29(18-19(28)2)25(23-9-8-10-24(16-23)31-6)21-11-13-22(14-12-21)26(30)27(4)5/h7-14,16,19-20,25H,1,15,17-18H2,2-6H3/p+1/fC26H36N3O2/h29H/q+1
InChI_3D	1S/C26H35N3O2/c1-7-15-28-17-20(3)29(18-19(28)2)25(23-9-8-10-24(16-23)31-6)21-11-13-22(14-12-21)26(30)27(4)5/h7-14,16,19-20,25H,1,15,17-18H2,2-6H3/p+1/t19-,20+,25+/m1/s1
AuxInfo	1/1/N:13,21,20,22,23,24,14,1,4,7,5,6,2,3,25,8,16,17,19,18,10,9,11,12,26,15,29,27,28,30,31/E:(4,5)(11,12)(13,14)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;s2d3;s5d6;s4d8;d7s8;;d13;s9;;;s16;s17;s18;s19;;;;s14;s10s11;s16s19s25;s17s18s26;s15s22s23;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;s28;/rC:-1.2064,4.3192,0;2.7943,3.2846,0;1.6765,4.6115,0;-.5655,3.5516,0;2.0255,2.637,0;.9077,3.9639,0;-2.1963,4.1442,0;-1.8942,2.4357,0;2.6159,4.2686,0;1.0783,2.9734,0;-.9043,2.6107,0;-2.5452,3.2015,0;.0014,-4.7527,0;.8674,-4.2527,0;3.9543,5.396,0;0,-1.0051,0;1.7348,0,0;;1.7348,-1.0051,0;-.9845,-.1755,0;2.0751,-1.9454,0;2.8384,6.7207,0;4.5436,7.0248,0;-4.9116,3.6626,0;.8674,-3.2527,0;-.2601,1.8459,0;.8674,-1.5027,0;.8674,.5075,0;3.7788,6.3805,0;4.8947,5.0558,0;-4.2684,2.8968,0;-1.0349,4.7889,0;3.2647,3.1152,0;1.5895,5.1039,0;-.0731,3.6386,0;2.1148,2.145,0;.4381,4.1354,0;-2.5167,4.528,0;-2.0636,1.9653,0;.0014,-5.2527,0;-.4316,-4.5027,0;1.3004,-4.5027,0;-.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;2.6683,6.2506,0;3.0085,7.1909,0;2.3683,6.8908,0;4.2214,7.4072,0;4.8657,6.6424,0;4.926,7.3469,0;-4.5287,3.9842,0;-5.2944,3.341,0;-5.2332,4.0454,0;.3674,-3.2527,0;1.3674,-3.2527,0;-.6425,1.5238,0;1.1895,.8899,0;
Duplicates	CHEMBL102197_p7;CHEMBL316845_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102197_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102197_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102197_p7.sdf