CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188761_p0 (2530758)

Formula C₂₁H₃₀N₂

MW 310.48

InChIKey OWYULDKKDBUJER-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.1

logP 5.3659

PSA 16.96

MR 99.4157

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.84555

PM7_Total_Energy_ev -3357.01581

PM7_Electronic_Energy_ev -28229.83472

PM7_Dipole_Debye 2.60046

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.158

PM7_LUMO_Energy_ev 0.375

PM7_COSMO_Area_square_ang 371.12

PM7_COSMO_Volue_cubic_ang 431.71

PM7_Electron_Affinity_ev -0.375

PM7_Ionization_Energy_ev 8.158

PM7_Energy_Gap_ev 8.533

PM7_Global_Hardness_ev 4.2665

PM7_Global_Softness_ev 0.23438415563107934

PM7_Chemical_Potential_ev -3.8915

PM7_Electronigativity_ev 3.8915

PM7_Back_Donation_Energy_ev -1.066625

PM7_Electrophilicity_ev 1.7747301359428103

OPENEYE_Name ~{N}-[[1-(cyclohexylmethyl)-2,5-dimethyl-pyrrol-3-yl]methyl]-1-phenyl-methanamine

SMILES c1ccc(cc1)CNCc2cc(n(c2C)CC3CCCCC3)C

Canonical_SMILES Cc1cc(c(n1CC1CCCCC1)C)CNCc1ccccc1

InChI 1/C21H30N2/c1-17-13-21(15-22-14-19-9-5-3-6-10-19)18(2)23(17)16-20-11-7-4-8-12-20/h3,5-6,9-10,13,20,22H,4,7-8,11-12,14-16H2,1-2H3

InChI_3D 1S/C21H30N2/c1-17-13-21(15-22-14-19-9-5-3-6-10-19)18(2)23(17)16-20-11-7-4-8-12-20/h3,5-6,9-10,13,20,22H,4,7-8,11-12,14-16H2,1-2H3

AuxInfo 1/0/N:17,18,1,11,2,3,12,13,4,5,14,15,6,19,20,21,9,10,7,16,8,23,22/E:(5,6)(7,8)(9,10)(11,12)/rA:53nCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s6;d6;d8;;s11;s11;s12;s13;s14s15;s9;s10;s7;s8;s16;s9s10s21;s19s20;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s23;/rC:.5395,-5.2812,0;-.0497,-4.4731,0;1.5345,-5.1807,0;.3603,-3.5553,0;1.9445,-4.2629,0;;1.3594,-3.4456,0;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.7895,5.8321,0;2.1339,4.8932,0;.8053,6.009,0;1.4874,4.1235,0;.1588,5.2393,0;.4966,4.2926,0;-1.2577,1.2604,0;2.2648,1.2595,0;1.7673,-2.5325,0;1.5883,-.8097,0;.4993,2.5426,0;.5008,1.5426,0;2.1751,-1.6195,0;.3356,-5.7377,0;-.5469,-4.5255,0;1.8273,-5.586,0;.0657,-3.1513,0;2.4419,-4.2127,0;-.2944,-.4041,0;1.7902,6.3321,0;2.2819,5.9192,0;2.5665,5.1439,0;2.4555,4.5104,0;.3726,6.2596,0;.9774,6.4785,0;1.9208,3.8741,0;1.318,3.653,0;-.2753,4.9912,0;-.1617,5.6231,0;.004,4.207,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;1.3108,-2.3286,0;2.2238,-2.7364,0;1.9932,-.5163,0;1.1834,-1.1031,0;.9993,2.5434,0;-.0007,2.5418,0;2.6724,-1.5678,0;

Duplicates CHEMBL5188761_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188761_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188761_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188761_p0.sdf

Formula	C₂₁H₃₀N₂
MW	310.48
InChIKey	OWYULDKKDBUJER-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.1
logP	5.3659
PSA	16.96
MR	99.4157
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.84555
PM7_Total_Energy_ev	-3357.01581
PM7_Electronic_Energy_ev	-28229.83472
PM7_Dipole_Debye	2.60046
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.158
PM7_LUMO_Energy_ev	0.375
PM7_COSMO_Area_square_ang	371.12
PM7_COSMO_Volue_cubic_ang	431.71
PM7_Electron_Affinity_ev	-0.375
PM7_Ionization_Energy_ev	8.158
PM7_Energy_Gap_ev	8.533
PM7_Global_Hardness_ev	4.2665
PM7_Global_Softness_ev	0.23438415563107934
PM7_Chemical_Potential_ev	-3.8915
PM7_Electronigativity_ev	3.8915
PM7_Back_Donation_Energy_ev	-1.066625
PM7_Electrophilicity_ev	1.7747301359428103
OPENEYE_Name	~{N}-[[1-(cyclohexylmethyl)-2,5-dimethyl-pyrrol-3-yl]methyl]-1-phenyl-methanamine
SMILES	c1ccc(cc1)CNCc2cc(n(c2C)CC3CCCCC3)C
Canonical_SMILES	Cc1cc(c(n1CC1CCCCC1)C)CNCc1ccccc1
InChI	1/C21H30N2/c1-17-13-21(15-22-14-19-9-5-3-6-10-19)18(2)23(17)16-20-11-7-4-8-12-20/h3,5-6,9-10,13,20,22H,4,7-8,11-12,14-16H2,1-2H3
InChI_3D	1S/C21H30N2/c1-17-13-21(15-22-14-19-9-5-3-6-10-19)18(2)23(17)16-20-11-7-4-8-12-20/h3,5-6,9-10,13,20,22H,4,7-8,11-12,14-16H2,1-2H3
AuxInfo	1/0/N:17,18,1,11,2,3,12,13,4,5,14,15,6,19,20,21,9,10,7,16,8,23,22/E:(5,6)(7,8)(9,10)(11,12)/rA:53nCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s6;d6;d8;;s11;s11;s12;s13;s14s15;s9;s10;s7;s8;s16;s9s10s21;s19s20;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s23;/rC:.5395,-5.2812,0;-.0497,-4.4731,0;1.5345,-5.1807,0;.3603,-3.5553,0;1.9445,-4.2629,0;;1.3594,-3.4456,0;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.7895,5.8321,0;2.1339,4.8932,0;.8053,6.009,0;1.4874,4.1235,0;.1588,5.2393,0;.4966,4.2926,0;-1.2577,1.2604,0;2.2648,1.2595,0;1.7673,-2.5325,0;1.5883,-.8097,0;.4993,2.5426,0;.5008,1.5426,0;2.1751,-1.6195,0;.3356,-5.7377,0;-.5469,-4.5255,0;1.8273,-5.586,0;.0657,-3.1513,0;2.4419,-4.2127,0;-.2944,-.4041,0;1.7902,6.3321,0;2.2819,5.9192,0;2.5665,5.1439,0;2.4555,4.5104,0;.3726,6.2596,0;.9774,6.4785,0;1.9208,3.8741,0;1.318,3.653,0;-.2753,4.9912,0;-.1617,5.6231,0;.004,4.207,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;1.3108,-2.3286,0;2.2238,-2.7364,0;1.9932,-.5163,0;1.1834,-1.1031,0;.9993,2.5434,0;-.0007,2.5418,0;2.6724,-1.5678,0;
Duplicates	CHEMBL5188761_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188761_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188761_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188761_p0.sdf