CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100234_p7 (254)

Formula C₂₇H₃₈N₃O₂

MW 436.62

InChIKey GWFIDOKEVUDHAB-RODDCDQLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 72

Rotat_Bonds 9

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 4.93

logP 4.5471

PSA 37.22

MR 140.351

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 113.85468

PM7_Total_Energy_ev -4971.24224

PM7_Electronic_Energy_ev -48800.40895

PM7_Dipole_Debye 8.46758

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.218

PM7_LUMO_Energy_ev -3.615

PM7_COSMO_Area_square_ang 472.98

PM7_COSMO_Volue_cubic_ang 586.97

PM7_Electron_Affinity_ev 3.615

PM7_Ionization_Energy_ev 11.218

PM7_Energy_Gap_ev 7.603

PM7_Global_Hardness_ev 3.8015

PM7_Global_Softness_ev 0.2630540576088386

PM7_Chemical_Potential_ev -7.4165

PM7_Electronigativity_ev 7.4165

PM7_Back_Donation_Energy_ev -0.950375

PM7_Electrophilicity_ev 7.2345748059976325

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}-ethyl-~{N}-methyl-benzamide

SMILES c1cc(cc(c1)OC)C(c2ccc(cc2)C(=O)N(C)CC)[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(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/p+1/fC27H38N3O2/h30H/q+1

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/p+1/t20-,21+,26+/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/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;5.3084,7.669,0;2.8384,6.7207,0;-4.9116,3.6626,0;.8674,-3.2527,0;4.5436,7.0248,0;-.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;4.9863,8.0514,0;5.6305,7.2866,0;5.6908,7.9912,0;2.6683,6.2506,0;3.0085,7.1909,0;2.3683,6.8908,0;-4.5287,3.9842,0;-5.2944,3.341,0;-5.2332,4.0454,0;.3674,-3.2527,0;1.3674,-3.2527,0;4.8657,6.6424,0;4.2214,7.4072,0;-.6425,1.5238,0;1.1895,.8899,0;

Duplicates CHEMBL100234_p7;CHEMBL431276_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100234_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100234_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100234_p7.sdf

Formula	C₂₇H₃₈N₃O₂
MW	436.62
InChIKey	GWFIDOKEVUDHAB-RODDCDQLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	72
Rotat_Bonds	9
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	4.93
logP	4.5471
PSA	37.22
MR	140.351
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	113.85468
PM7_Total_Energy_ev	-4971.24224
PM7_Electronic_Energy_ev	-48800.40895
PM7_Dipole_Debye	8.46758
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.218
PM7_LUMO_Energy_ev	-3.615
PM7_COSMO_Area_square_ang	472.98
PM7_COSMO_Volue_cubic_ang	586.97
PM7_Electron_Affinity_ev	3.615
PM7_Ionization_Energy_ev	11.218
PM7_Energy_Gap_ev	7.603
PM7_Global_Hardness_ev	3.8015
PM7_Global_Softness_ev	0.2630540576088386
PM7_Chemical_Potential_ev	-7.4165
PM7_Electronigativity_ev	7.4165
PM7_Back_Donation_Energy_ev	-0.950375
PM7_Electrophilicity_ev	7.2345748059976325
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}-ethyl-~{N}-methyl-benzamide
SMILES	c1cc(cc(c1)OC)C(c2ccc(cc2)C(=O)N(C)CC)[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(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/p+1/fC27H38N3O2/h30H/q+1
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/p+1/t20-,21+,26+/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/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;5.3084,7.669,0;2.8384,6.7207,0;-4.9116,3.6626,0;.8674,-3.2527,0;4.5436,7.0248,0;-.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;4.9863,8.0514,0;5.6305,7.2866,0;5.6908,7.9912,0;2.6683,6.2506,0;3.0085,7.1909,0;2.3683,6.8908,0;-4.5287,3.9842,0;-5.2944,3.341,0;-5.2332,4.0454,0;.3674,-3.2527,0;1.3674,-3.2527,0;4.8657,6.6424,0;4.2214,7.4072,0;-.6425,1.5238,0;1.1895,.8899,0;
Duplicates	CHEMBL100234_p7;CHEMBL431276_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100234_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100234_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100234_p7.sdf