CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108543_p7 (9142)

Formula C₃₀H₄₆N₃O₂

MW 480.71

InChIKey DDCCNOAVZJCVOM-SLGLIHTDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 81

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 83

Rotat_Bonds 12

Unbranched_Chain 5

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 1

XLogP3 0

XLogP 6.49

logP 5.9414

PSA 37.22

MR 155.246

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.16512

PM7_Total_Energy_ev -5449.11564

PM7_Electronic_Energy_ev -56619.99925

PM7_Dipole_Debye 6.45981

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.242

PM7_LUMO_Energy_ev -3.566

PM7_COSMO_Area_square_ang 531.87

PM7_COSMO_Volue_cubic_ang 658.92

PM7_Electron_Affinity_ev 3.566

PM7_Ionization_Energy_ev 11.242

PM7_Energy_Gap_ev 7.676

PM7_Global_Hardness_ev 3.838

PM7_Global_Softness_ev 0.26055237102657636

PM7_Chemical_Potential_ev -7.404

PM7_Electronigativity_ev 7.404

PM7_Back_Donation_Energy_ev -0.9595

PM7_Electrophilicity_ev 7.141638353309015

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

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

Canonical_SMILES CCCCCN1C[C@H](C)[N@@H+](C[C@H]1C)[C@@H](c1cccc(c1)OC)c1ccc(cc1)C(=O)N(CC)CC

InChI 1/C30H45N3O2/c1-7-10-11-19-32-21-24(5)33(22-23(32)4)29(27-13-12-14-28(20-27)35-6)25-15-17-26(18-16-25)30(34)31(8-2)9-3/h12-18,20,23-24,29H,7-11,19,21-22H2,1-6H3/p+1/fC30H46N3O2/h33H/q+1

InChI_3D 1S/C30H45N3O2/c1-7-10-11-19-32-21-24(5)33(22-23(32)4)29(27-13-12-14-28(20-27)35-6)25-15-17-26(18-16-25)30(34)31(8-2)9-3/h12-18,20,23-24,29H,7-11,19,21-22H2,1-6H3/p+1/t23-,24+,29-/m1/s1

AuxInfo 1/1/N:20,21,22,19,18,23,24,28,29,25,26,1,4,7,5,6,2,3,27,8,14,15,17,16,10,9,11,12,30,13,33,31,32,34,35/E:(2,3)(8,9)(15,16)(17,18)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;s2d3;s5d6;s4d8;d7s8;s9;;;s14;s15;s16;s17;;;;;s20;s24;s25;s26;s21;s22;s10s11;s14s17s27;s15s16s30;s13s28s29;d13;s12s23;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s32;/rC:-.7232,3.7456,0;3.2775,2.711,0;2.1597,4.0379,0;-.0823,2.978,0;2.5087,2.0634,0;1.3909,3.3903,0;-1.7131,3.5706,0;-1.411,1.8621,0;3.0991,3.695,0;1.5615,2.3998,0;-.4211,2.0371,0;-2.062,2.6279,0;3.8639,4.3392,0;0,-1.0051,0;1.7348,0,0;;1.7348,-1.0051,0;-.9845,-.1755,0;2.0751,-1.9454,0;.8674,-7.2527,0;5.1554,2.0301,0;6.3339,5.2876,0;-3.6898,3.2196,0;.8674,-6.2527,0;.8674,-5.2527,0;.8674,-4.2527,0;.8674,-3.2527,0;4.9798,3.0146,0;5.5691,4.6433,0;.2231,1.2723,0;.8674,-1.5027,0;.8674,.5075,0;4.8043,3.999,0;3.6884,5.3237,0;-3.0467,2.4538,0;-.5517,4.2153,0;3.7479,2.5416,0;2.0727,4.5303,0;.4101,3.065,0;2.598,1.5714,0;.9213,3.5618,0;-2.0335,3.9544,0;-1.5804,1.3917,0;-.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;.3674,-7.2527,0;1.3674,-7.2527,0;.8674,-7.7527,0;4.6631,1.9423,0;5.6476,2.1179,0;5.2431,1.5379,0;6.656,4.9052,0;6.0117,5.67,0;6.7163,5.6097,0;-3.307,3.5411,0;-4.0727,2.898,0;-4.0114,3.6024,0;1.3674,-6.2527,0;.3674,-6.2527,0;1.3674,-5.2527,0;.3674,-5.2527,0;1.3674,-4.2527,0;.3674,-4.2527,0;.3674,-3.2527,0;1.3674,-3.2527,0;5.472,3.1023,0;4.4876,2.9268,0;5.2469,5.0257,0;5.8912,4.2609,0;-.1593,.9502,0;1.1895,.8899,0;

Duplicates CHEMBL108543_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108543_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108543_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108543_p7.sdf

Formula	C₃₀H₄₆N₃O₂
MW	480.71
InChIKey	DDCCNOAVZJCVOM-SLGLIHTDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	81
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	83
Rotat_Bonds	12
Unbranched_Chain	5
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	1
XLogP3	0
XLogP	6.49
logP	5.9414
PSA	37.22
MR	155.246
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.16512
PM7_Total_Energy_ev	-5449.11564
PM7_Electronic_Energy_ev	-56619.99925
PM7_Dipole_Debye	6.45981
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.242
PM7_LUMO_Energy_ev	-3.566
PM7_COSMO_Area_square_ang	531.87
PM7_COSMO_Volue_cubic_ang	658.92
PM7_Electron_Affinity_ev	3.566
PM7_Ionization_Energy_ev	11.242
PM7_Energy_Gap_ev	7.676
PM7_Global_Hardness_ev	3.838
PM7_Global_Softness_ev	0.26055237102657636
PM7_Chemical_Potential_ev	-7.404
PM7_Electronigativity_ev	7.404
PM7_Back_Donation_Energy_ev	-0.9595
PM7_Electrophilicity_ev	7.141638353309015
OPENEYE_Name	4-[(~{R})-[(1~{S},2~{S},4~{S},5~{R})-2,5-dimethyl-4-pentyl-piperazin-1-ium-1-yl]-(3-methoxyphenyl)methyl]-~{N},~{N}-diethyl-benzamide
SMILES	c1cc(cc(c1)OC)C(c2ccc(cc2)C(=O)N(CC)CC)[NH+]3CC(N(CC3C)CCCCC)C
Canonical_SMILES	CCCCCN1C[C@H](C)[N@@H+](C[C@H]1C)[C@@H](c1cccc(c1)OC)c1ccc(cc1)C(=O)N(CC)CC
InChI	1/C30H45N3O2/c1-7-10-11-19-32-21-24(5)33(22-23(32)4)29(27-13-12-14-28(20-27)35-6)25-15-17-26(18-16-25)30(34)31(8-2)9-3/h12-18,20,23-24,29H,7-11,19,21-22H2,1-6H3/p+1/fC30H46N3O2/h33H/q+1
InChI_3D	1S/C30H45N3O2/c1-7-10-11-19-32-21-24(5)33(22-23(32)4)29(27-13-12-14-28(20-27)35-6)25-15-17-26(18-16-25)30(34)31(8-2)9-3/h12-18,20,23-24,29H,7-11,19,21-22H2,1-6H3/p+1/t23-,24+,29-/m1/s1
AuxInfo	1/1/N:20,21,22,19,18,23,24,28,29,25,26,1,4,7,5,6,2,3,27,8,14,15,17,16,10,9,11,12,30,13,33,31,32,34,35/E:(2,3)(8,9)(15,16)(17,18)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;s2d3;s5d6;s4d8;d7s8;s9;;;s14;s15;s16;s17;;;;;s20;s24;s25;s26;s21;s22;s10s11;s14s17s27;s15s16s30;s13s28s29;d13;s12s23;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s32;/rC:-.7232,3.7456,0;3.2775,2.711,0;2.1597,4.0379,0;-.0823,2.978,0;2.5087,2.0634,0;1.3909,3.3903,0;-1.7131,3.5706,0;-1.411,1.8621,0;3.0991,3.695,0;1.5615,2.3998,0;-.4211,2.0371,0;-2.062,2.6279,0;3.8639,4.3392,0;0,-1.0051,0;1.7348,0,0;;1.7348,-1.0051,0;-.9845,-.1755,0;2.0751,-1.9454,0;.8674,-7.2527,0;5.1554,2.0301,0;6.3339,5.2876,0;-3.6898,3.2196,0;.8674,-6.2527,0;.8674,-5.2527,0;.8674,-4.2527,0;.8674,-3.2527,0;4.9798,3.0146,0;5.5691,4.6433,0;.2231,1.2723,0;.8674,-1.5027,0;.8674,.5075,0;4.8043,3.999,0;3.6884,5.3237,0;-3.0467,2.4538,0;-.5517,4.2153,0;3.7479,2.5416,0;2.0727,4.5303,0;.4101,3.065,0;2.598,1.5714,0;.9213,3.5618,0;-2.0335,3.9544,0;-1.5804,1.3917,0;-.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;.3674,-7.2527,0;1.3674,-7.2527,0;.8674,-7.7527,0;4.6631,1.9423,0;5.6476,2.1179,0;5.2431,1.5379,0;6.656,4.9052,0;6.0117,5.67,0;6.7163,5.6097,0;-3.307,3.5411,0;-4.0727,2.898,0;-4.0114,3.6024,0;1.3674,-6.2527,0;.3674,-6.2527,0;1.3674,-5.2527,0;.3674,-5.2527,0;1.3674,-4.2527,0;.3674,-4.2527,0;.3674,-3.2527,0;1.3674,-3.2527,0;5.472,3.1023,0;4.4876,2.9268,0;5.2469,5.0257,0;5.8912,4.2609,0;-.1593,.9502,0;1.1895,.8899,0;
Duplicates	CHEMBL108543_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108543_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108543_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108543_p7.sdf