CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109110_p0 (9759)

Formula C₃₀H₃₉N₃

MW 441.66

InChIKey KRUBQUVNIYCARV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 75

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.6

logP 6.118

PSA 9.72

MR 149.759

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 64.89125

PM7_Total_Energy_ev -4769.04438

PM7_Electronic_Energy_ev -47119.65491

PM7_Dipole_Debye 1.89029

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.902

PM7_LUMO_Energy_ev 0.13

PM7_COSMO_Area_square_ang 498.46

PM7_COSMO_Volue_cubic_ang 603.98

PM7_Electron_Affinity_ev -0.13

PM7_Ionization_Energy_ev 7.902

PM7_Energy_Gap_ev 8.032

PM7_Global_Hardness_ev 4.016

PM7_Global_Softness_ev 0.24900398406374502

PM7_Chemical_Potential_ev -3.886

PM7_Electronigativity_ev 3.886

PM7_Back_Donation_Energy_ev -1.004

PM7_Electrophilicity_ev 1.8801040836653387

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

SMILES c1ccc(cc1)CCCN2C(CN(CC2C)CCCN(c3ccccc3)c4ccccc4)C

Canonical_SMILES C[C@@H]1CN(CCCN(c2ccccc2)c2ccccc2)C[C@@H](N1CCCc1ccccc1)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

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/t26-,27+

AuxInfo 1/0/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)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.8674,7.523,0;4.124,-6.3778,0;-1.7397,-6.0028,0;1.7349,7.0255,0;-.0001,7.0255,0;3.2594,-6.8803,0;4.1269,-5.3778,0;-1.7426,-5.0028,0;-.8751,-6.5053,0;1.7349,6.0203,0;-.0001,6.0203,0;2.3889,-6.3777,0;3.2564,-4.8752,0;-.8721,-4.5002,0;-.0046,-6.0027,0;.8674,5.5126,0;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;3.4576,.6979,0;.8674,4.5126,0;.8674,3.5126,0;.8674,-2.4976,0;.8674,2.5126,0;.8674,-1.4976,0;.8674,-3.4976,0;.8674,-.4976,0;.8674,1.5126,0;.8674,-4.4976,0;.8674,8.023,0;4.557,-6.6278,0;-2.1727,-6.2528,0;2.1675,7.2761,0;-.4327,7.2761,0;3.2601,-7.3803,0;4.5603,-5.1284,0;-2.176,-4.7534,0;-.8758,-7.0053,0;2.1686,5.7716,0;-.4338,5.7716,0;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;1.9076,1.4743,0;-1.6351,.2057,0;-1.8106,1.1901,0;-2.2151,.6101,0;3.5454,1.1901,0;3.3699,.2057,0;3.9499,.6101,0;1.3674,4.5126,0;.3674,4.5126,0;1.3674,3.5126,0;.3674,3.5126,0;1.3674,-2.4976,0;.3674,-2.4976,0;1.3674,2.5126,0;.3674,2.5126,0;.3674,-1.4976,0;1.3674,-1.4976,0;1.3674,-3.4976,0;.3674,-3.4976,0;

Duplicates CHEMBL109110_p0;CHEMBL316244_p0;CHEMBL2112787_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109110_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109110_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109110_p0.sdf

Formula	C₃₀H₃₉N₃
MW	441.66
InChIKey	KRUBQUVNIYCARV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	75
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.6
logP	6.118
PSA	9.72
MR	149.759
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	64.89125
PM7_Total_Energy_ev	-4769.04438
PM7_Electronic_Energy_ev	-47119.65491
PM7_Dipole_Debye	1.89029
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.902
PM7_LUMO_Energy_ev	0.13
PM7_COSMO_Area_square_ang	498.46
PM7_COSMO_Volue_cubic_ang	603.98
PM7_Electron_Affinity_ev	-0.13
PM7_Ionization_Energy_ev	7.902
PM7_Energy_Gap_ev	8.032
PM7_Global_Hardness_ev	4.016
PM7_Global_Softness_ev	0.24900398406374502
PM7_Chemical_Potential_ev	-3.886
PM7_Electronigativity_ev	3.886
PM7_Back_Donation_Energy_ev	-1.004
PM7_Electrophilicity_ev	1.8801040836653387
OPENEYE_Name	~{N}-[3-[(3~{S},5~{R})-3,5-dimethyl-4-(3-phenylpropyl)piperazin-1-yl]propyl]-~{N}-phenyl-aniline
SMILES	c1ccc(cc1)CCCN2C(CN(CC2C)CCCN(c3ccccc3)c4ccccc4)C
Canonical_SMILES	C[C@@H]1CN(CCCN(c2ccccc2)c2ccccc2)C[C@@H](N1CCCc1ccccc1)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
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/t26-,27+
AuxInfo	1/0/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)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.8674,7.523,0;4.124,-6.3778,0;-1.7397,-6.0028,0;1.7349,7.0255,0;-.0001,7.0255,0;3.2594,-6.8803,0;4.1269,-5.3778,0;-1.7426,-5.0028,0;-.8751,-6.5053,0;1.7349,6.0203,0;-.0001,6.0203,0;2.3889,-6.3777,0;3.2564,-4.8752,0;-.8721,-4.5002,0;-.0046,-6.0027,0;.8674,5.5126,0;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;3.4576,.6979,0;.8674,4.5126,0;.8674,3.5126,0;.8674,-2.4976,0;.8674,2.5126,0;.8674,-1.4976,0;.8674,-3.4976,0;.8674,-.4976,0;.8674,1.5126,0;.8674,-4.4976,0;.8674,8.023,0;4.557,-6.6278,0;-2.1727,-6.2528,0;2.1675,7.2761,0;-.4327,7.2761,0;3.2601,-7.3803,0;4.5603,-5.1284,0;-2.176,-4.7534,0;-.8758,-7.0053,0;2.1686,5.7716,0;-.4338,5.7716,0;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;1.9076,1.4743,0;-1.6351,.2057,0;-1.8106,1.1901,0;-2.2151,.6101,0;3.5454,1.1901,0;3.3699,.2057,0;3.9499,.6101,0;1.3674,4.5126,0;.3674,4.5126,0;1.3674,3.5126,0;.3674,3.5126,0;1.3674,-2.4976,0;.3674,-2.4976,0;1.3674,2.5126,0;.3674,2.5126,0;.3674,-1.4976,0;1.3674,-1.4976,0;1.3674,-3.4976,0;.3674,-3.4976,0;
Duplicates	CHEMBL109110_p0;CHEMBL316244_p0;CHEMBL2112787_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109110_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109110_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109110_p0.sdf