CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109110_p7 (9760)

Formula C₃₀H₄₀N₃

MW 442.67

InChIKey KRUBQUVNIYCARV-PTPJHFPVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 73

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.6

logP 6.3322

PSA 10.92

MR 150.722

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 192.72001

PM7_Total_Energy_ev -4776.56268

PM7_Electronic_Energy_ev -50855.68716

PM7_Dipole_Debye 14.66325

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.02

PM7_LUMO_Energy_ev -3.301

PM7_COSMO_Area_square_ang 450.95

PM7_COSMO_Volue_cubic_ang 612.36

PM7_Electron_Affinity_ev 3.301

PM7_Ionization_Energy_ev 10.02

PM7_Energy_Gap_ev 6.719

PM7_Global_Hardness_ev 3.3595

PM7_Global_Softness_ev 0.2976633427593392

PM7_Chemical_Potential_ev -6.6605

PM7_Electronigativity_ev 6.6605

PM7_Back_Donation_Energy_ev -0.839875

PM7_Electrophilicity_ev 6.602509339187379

OPENEYE_Name ~{N}-[3-[(3~{S},5~{R})-3,5-dimethyl-4-(3-phenylpropyl)piperazin-4-ium-1-yl]propyl]-~{N}-phenyl-aniline

SMILES c1ccc(cc1)CCC[NH+]2C(CN(CC2C)CCCN(c3ccccc3)c4ccccc4)C

Canonical_SMILES C[C@@H]1CN(CCCN(c2ccccc2)c2ccccc2)C[C@@H]([N@H+]1CCCc1ccccc1)C

InChI 1/C30H39N3/c1-26-24-31(25-27(2)32(26)22-12-16-28-14-6-3-7-15-28)21-13-23-33(29-17-8-4-9-18-29)30-19-10-5-11-20-30/h3-11,14-15,17-20,26-27H,12-13,16,21-25H2,1-2H3/p+1/fC30H40N3/h32H/q+1

InChI_3D 1S/C30H39N3/c1-26-24-31(25-27(2)32(26)22-12-16-28-14-6-3-7-15-28)21-13-23-33(29-17-8-4-9-18-29)30-19-10-5-11-20-30/h3-11,14-15,17-20,26-27H,12-13,16,21-25H2,1-2H3/p+1/t26-,27+

AuxInfo 1/1/N:23,24,1,2,3,4,5,6,7,8,9,26,27,10,11,25,12,13,14,15,29,28,30,19,20,21,22,16,17,18,31,32,33/E:(1,2)(4,5)(6,7)(8,9,10,11)(14,15)(17,18,19,20)(24,25)(26,27)(29,30)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;s19;s20;s21;s22;s16;s25;;s26;s27;s27;s19s20s29;s21s22s28;s17s18s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s32;/rC:-3.4881,6.683,0;4.124,-6.3778,0;-1.7397,-6.0028,0;-2.5041,6.8614,0;-3.831,5.7436,0;3.2594,-6.8803,0;4.1269,-5.3778,0;-1.7426,-5.0028,0;-.8751,-6.5053,0;-1.8565,6.0926,0;-3.1834,4.9748,0;2.3889,-6.3777,0;3.2564,-4.8752,0;-.8721,-4.5002,0;-.0046,-6.0027,0;-2.1928,5.1454,0;2.3829,-5.3726,0;.0014,-4.9976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.7228,.6979,0;2.3397,2.6472,0;-1.5486,4.3806,0;-.9043,3.6158,0;.8674,-2.4976,0;-.2601,2.851,0;.8674,-1.4976,0;.8674,-3.4976,0;.8674,-.4976,0;.8674,1.5126,0;.8674,-4.4976,0;-3.8102,7.0654,0;4.557,-6.6278,0;-2.1727,-6.2528,0;-2.3347,7.3318,0;-4.3234,5.6565,0;3.2601,-7.3803,0;4.5603,-5.1284,0;-2.176,-4.7534,0;-.8758,-7.0053,0;-1.3645,6.1818,0;-3.3549,4.5051,0;1.9566,-6.629,0;3.2578,-4.3752,0;-.8735,-4.0002,0;.4277,-6.254,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.1728,1.4743,0;2.227,.9173,0;-1.6351,.2057,0;-1.8106,1.1901,0;-2.2151,.6101,0;1.8705,2.8201,0;2.8089,2.4744,0;2.5125,3.1164,0;-1.1662,4.7027,0;-1.931,4.0585,0;-.5219,3.9379,0;-1.2867,3.2937,0;1.3674,-2.4976,0;.3674,-2.4976,0;.1223,3.1731,0;-.6425,2.5289,0;.3674,-1.4976,0;1.3674,-1.4976,0;1.3674,-3.4976,0;.3674,-3.4976,0;1.1895,1.895,0;

Duplicates CHEMBL109110_p7;CHEMBL316244_p7;CHEMBL2112787_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109110_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109110_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109110_p7.sdf

Formula	C₃₀H₄₀N₃
MW	442.67
InChIKey	KRUBQUVNIYCARV-PTPJHFPVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	73
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.6
logP	6.3322
PSA	10.92
MR	150.722
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	192.72001
PM7_Total_Energy_ev	-4776.56268
PM7_Electronic_Energy_ev	-50855.68716
PM7_Dipole_Debye	14.66325
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.02
PM7_LUMO_Energy_ev	-3.301
PM7_COSMO_Area_square_ang	450.95
PM7_COSMO_Volue_cubic_ang	612.36
PM7_Electron_Affinity_ev	3.301
PM7_Ionization_Energy_ev	10.02
PM7_Energy_Gap_ev	6.719
PM7_Global_Hardness_ev	3.3595
PM7_Global_Softness_ev	0.2976633427593392
PM7_Chemical_Potential_ev	-6.6605
PM7_Electronigativity_ev	6.6605
PM7_Back_Donation_Energy_ev	-0.839875
PM7_Electrophilicity_ev	6.602509339187379
OPENEYE_Name	~{N}-[3-[(3~{S},5~{R})-3,5-dimethyl-4-(3-phenylpropyl)piperazin-4-ium-1-yl]propyl]-~{N}-phenyl-aniline
SMILES	c1ccc(cc1)CCC[NH+]2C(CN(CC2C)CCCN(c3ccccc3)c4ccccc4)C
Canonical_SMILES	C[C@@H]1CN(CCCN(c2ccccc2)c2ccccc2)C[C@@H]([N@H+]1CCCc1ccccc1)C
InChI	1/C30H39N3/c1-26-24-31(25-27(2)32(26)22-12-16-28-14-6-3-7-15-28)21-13-23-33(29-17-8-4-9-18-29)30-19-10-5-11-20-30/h3-11,14-15,17-20,26-27H,12-13,16,21-25H2,1-2H3/p+1/fC30H40N3/h32H/q+1
InChI_3D	1S/C30H39N3/c1-26-24-31(25-27(2)32(26)22-12-16-28-14-6-3-7-15-28)21-13-23-33(29-17-8-4-9-18-29)30-19-10-5-11-20-30/h3-11,14-15,17-20,26-27H,12-13,16,21-25H2,1-2H3/p+1/t26-,27+
AuxInfo	1/1/N:23,24,1,2,3,4,5,6,7,8,9,26,27,10,11,25,12,13,14,15,29,28,30,19,20,21,22,16,17,18,31,32,33/E:(1,2)(4,5)(6,7)(8,9,10,11)(14,15)(17,18,19,20)(24,25)(26,27)(29,30)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;s19;s20;s21;s22;s16;s25;;s26;s27;s27;s19s20s29;s21s22s28;s17s18s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s32;/rC:-3.4881,6.683,0;4.124,-6.3778,0;-1.7397,-6.0028,0;-2.5041,6.8614,0;-3.831,5.7436,0;3.2594,-6.8803,0;4.1269,-5.3778,0;-1.7426,-5.0028,0;-.8751,-6.5053,0;-1.8565,6.0926,0;-3.1834,4.9748,0;2.3889,-6.3777,0;3.2564,-4.8752,0;-.8721,-4.5002,0;-.0046,-6.0027,0;-2.1928,5.1454,0;2.3829,-5.3726,0;.0014,-4.9976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.7228,.6979,0;2.3397,2.6472,0;-1.5486,4.3806,0;-.9043,3.6158,0;.8674,-2.4976,0;-.2601,2.851,0;.8674,-1.4976,0;.8674,-3.4976,0;.8674,-.4976,0;.8674,1.5126,0;.8674,-4.4976,0;-3.8102,7.0654,0;4.557,-6.6278,0;-2.1727,-6.2528,0;-2.3347,7.3318,0;-4.3234,5.6565,0;3.2601,-7.3803,0;4.5603,-5.1284,0;-2.176,-4.7534,0;-.8758,-7.0053,0;-1.3645,6.1818,0;-3.3549,4.5051,0;1.9566,-6.629,0;3.2578,-4.3752,0;-.8735,-4.0002,0;.4277,-6.254,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.1728,1.4743,0;2.227,.9173,0;-1.6351,.2057,0;-1.8106,1.1901,0;-2.2151,.6101,0;1.8705,2.8201,0;2.8089,2.4744,0;2.5125,3.1164,0;-1.1662,4.7027,0;-1.931,4.0585,0;-.5219,3.9379,0;-1.2867,3.2937,0;1.3674,-2.4976,0;.3674,-2.4976,0;.1223,3.1731,0;-.6425,2.5289,0;.3674,-1.4976,0;1.3674,-1.4976,0;1.3674,-3.4976,0;.3674,-3.4976,0;1.1895,1.895,0;
Duplicates	CHEMBL109110_p7;CHEMBL316244_p7;CHEMBL2112787_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109110_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109110_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109110_p7.sdf