CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194004_p0 (2536565)

Formula C₂₁H₃₀N₂

MW 310.48

InChIKey RPWIWZUCZHNOEH-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 5

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 5.34

logP 5.4633

PSA 16.96

MR 99.9697

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.25282

PM7_Total_Energy_ev -3357.2206

PM7_Electronic_Energy_ev -27833.66692

PM7_Dipole_Debye 2.15968

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.2

PM7_LUMO_Energy_ev -0.101

PM7_COSMO_Area_square_ang 374.8

PM7_COSMO_Volue_cubic_ang 426.08

PM7_Electron_Affinity_ev 0.101

PM7_Ionization_Energy_ev 8.2

PM7_Energy_Gap_ev 8.099

PM7_Global_Hardness_ev 4.0495

PM7_Global_Softness_ev 0.24694406716878628

PM7_Chemical_Potential_ev -4.1505

PM7_Electronigativity_ev 4.1505

PM7_Back_Donation_Energy_ev -1.012375

PM7_Electrophilicity_ev 2.1270095382145944

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

SMILES c1cc(ccc1C)n2c(cc(c2C)CNCC3CCCCC3)C

Canonical_SMILES Cc1c(CNCC2CCCCC2)cc(n1c1ccc(cc1)C)C

InChI 1/C21H30N2/c1-16-9-11-21(12-10-16)23-17(2)13-20(18(23)3)15-22-14-19-7-5-4-6-8-19/h9-13,19,22H,4-8,14-15H2,1-3H3

InChI_3D 1S/C21H30N2/c1-16-9-11-21(12-10-16)23-17(2)13-20(18(23)3)15-22-14-19-7-5-4-6-8-19/h9-13,19,22H,4-8,14-15H2,1-3H3

AuxInfo 1/0/N:17,18,19,11,12,13,14,15,1,2,3,4,5,21,20,6,9,10,16,7,8,23,22/E:(5,6)(7,8)(9,10)(11,12)/rA:53nCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s5;s3d4;d5;d7;;s11;s11;s12;s13;s14s15;s6;s9;s10;s7;s16;s8s9s10;s20s21;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s23;/rC:1.3645,4.0568,0;-.3705,4.0542,0;1.366,3.0516,0;-.369,3.049,0;;.4962,4.553,0;1.0015,0,0;.4993,2.5426,0;-.3065,.9518,0;1.3133,.9518,0;6.5735,-2.4648,0;5.6746,-2.9029,0;6.6493,-1.4676,0;4.843,-2.3382,0;5.8178,-.9029,0;4.9104,-1.3353,0;.4947,5.553,0;-1.2577,1.2604,0;2.2648,1.2595,0;1.5883,-.8097,0;3.1698,-1.5161,0;.5008,1.5426,0;2.1751,-1.6195,0;1.7967,4.3081,0;-.8036,4.3041,0;1.8001,2.8036,0;-.8024,2.7996,0;-.2944,-.4041,0;7.071,-2.4146,0;6.7103,-2.9457,0;5.968,-3.3078,0;5.3265,-3.2618,0;6.8546,-1.0117,0;7.1339,-1.5911,0;4.6391,-2.7947,0;4.3578,-2.2176,0;5.5268,-.4963,0;6.167,-.545,0;4.7751,-.854,0;-.0053,5.5522,0;.9947,5.5538,0;.4939,6.053,0;-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;1.9932,-.5163,0;1.1834,-1.1031,0;3.2214,-2.0134,0;3.1181,-1.0188,0;1.9712,-2.076,0;

Duplicates CHEMBL5194004_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194004_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194004_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194004_p0.sdf

Formula	C₂₁H₃₀N₂
MW	310.48
InChIKey	RPWIWZUCZHNOEH-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	5
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	5.34
logP	5.4633
PSA	16.96
MR	99.9697
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.25282
PM7_Total_Energy_ev	-3357.2206
PM7_Electronic_Energy_ev	-27833.66692
PM7_Dipole_Debye	2.15968
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.2
PM7_LUMO_Energy_ev	-0.101
PM7_COSMO_Area_square_ang	374.8
PM7_COSMO_Volue_cubic_ang	426.08
PM7_Electron_Affinity_ev	0.101
PM7_Ionization_Energy_ev	8.2
PM7_Energy_Gap_ev	8.099
PM7_Global_Hardness_ev	4.0495
PM7_Global_Softness_ev	0.24694406716878628
PM7_Chemical_Potential_ev	-4.1505
PM7_Electronigativity_ev	4.1505
PM7_Back_Donation_Energy_ev	-1.012375
PM7_Electrophilicity_ev	2.1270095382145944
OPENEYE_Name	~{N}-(cyclohexylmethyl)-1-[2,5-dimethyl-1-(p-tolyl)pyrrol-3-yl]methanamine
SMILES	c1cc(ccc1C)n2c(cc(c2C)CNCC3CCCCC3)C
Canonical_SMILES	Cc1c(CNCC2CCCCC2)cc(n1c1ccc(cc1)C)C
InChI	1/C21H30N2/c1-16-9-11-21(12-10-16)23-17(2)13-20(18(23)3)15-22-14-19-7-5-4-6-8-19/h9-13,19,22H,4-8,14-15H2,1-3H3
InChI_3D	1S/C21H30N2/c1-16-9-11-21(12-10-16)23-17(2)13-20(18(23)3)15-22-14-19-7-5-4-6-8-19/h9-13,19,22H,4-8,14-15H2,1-3H3
AuxInfo	1/0/N:17,18,19,11,12,13,14,15,1,2,3,4,5,21,20,6,9,10,16,7,8,23,22/E:(5,6)(7,8)(9,10)(11,12)/rA:53nCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s5;s3d4;d5;d7;;s11;s11;s12;s13;s14s15;s6;s9;s10;s7;s16;s8s9s10;s20s21;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s23;/rC:1.3645,4.0568,0;-.3705,4.0542,0;1.366,3.0516,0;-.369,3.049,0;;.4962,4.553,0;1.0015,0,0;.4993,2.5426,0;-.3065,.9518,0;1.3133,.9518,0;6.5735,-2.4648,0;5.6746,-2.9029,0;6.6493,-1.4676,0;4.843,-2.3382,0;5.8178,-.9029,0;4.9104,-1.3353,0;.4947,5.553,0;-1.2577,1.2604,0;2.2648,1.2595,0;1.5883,-.8097,0;3.1698,-1.5161,0;.5008,1.5426,0;2.1751,-1.6195,0;1.7967,4.3081,0;-.8036,4.3041,0;1.8001,2.8036,0;-.8024,2.7996,0;-.2944,-.4041,0;7.071,-2.4146,0;6.7103,-2.9457,0;5.968,-3.3078,0;5.3265,-3.2618,0;6.8546,-1.0117,0;7.1339,-1.5911,0;4.6391,-2.7947,0;4.3578,-2.2176,0;5.5268,-.4963,0;6.167,-.545,0;4.7751,-.854,0;-.0053,5.5522,0;.9947,5.5538,0;.4939,6.053,0;-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;1.9932,-.5163,0;1.1834,-1.1031,0;3.2214,-2.0134,0;3.1181,-1.0188,0;1.9712,-2.076,0;
Duplicates	CHEMBL5194004_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194004_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194004_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194004_p0.sdf