CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104723_p0 (4915)

Formula C₂₁H₃₅NO₂

MW 333.51

InChIKey VNBMWRGWUAENAF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 60

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.67

logP 3.7924

PSA 40.54

MR 101.291

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.90157

PM7_Total_Energy_ev -3828.54438

PM7_Electronic_Energy_ev -33345.96576

PM7_Dipole_Debye 1.68907

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.854

PM7_LUMO_Energy_ev 0.66

PM7_COSMO_Area_square_ang 391.71

PM7_COSMO_Volue_cubic_ang 460.23

PM7_Electron_Affinity_ev -0.66

PM7_Ionization_Energy_ev 8.854

PM7_Energy_Gap_ev 9.514

PM7_Global_Hardness_ev 4.757

PM7_Global_Softness_ev 0.21021652301870927

PM7_Chemical_Potential_ev -4.097

PM7_Electronigativity_ev 4.097

PM7_Back_Donation_Energy_ev -1.18925

PM7_Electrophilicity_ev 1.764285158713475

OPENEYE_Name 1,1-dicyclohexyl-7-(dimethylamino)-1-hydroxy-hept-5-yn-2-one

SMILES C(#CCN(C)C)CCC(=O)C(C1CCCCC1)(C2CCCCC2)O

Canonical_SMILES CN(CC#CCCC(=O)C(C1CCCCC1)(C1CCCCC1)O)C

InChI 1/C21H35NO2/c1-22(2)17-11-5-10-16-20(23)21(24,18-12-6-3-7-13-18)19-14-8-4-9-15-19/h18-19,24H,3-4,6-10,12-17H2,1-2H3

InChI_3D 1S/C21H35NO2/c1-22(2)17-11-5-10-16-20(23)21(24,18-12-6-3-7-13-18)19-14-8-4-9-15-19/h18-19,24H,3-4,6-10,12-17H2,1-2H3

AuxInfo 1/0/N:16,17,4,5,1,6,7,8,9,18,2,10,11,12,13,20,19,14,15,3,21,22,23,24/E:(1,2)(3,4)(6,7,8,9)(12,13,14,15)(18,19)/rA:59nCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;s4;s4;s5;s5;s6;s7;s8;s9;s10s11;s12s13;;;s1;s2;s3s18;s3s14s15;s16s17s19;d3;s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s24;/rC:2.4584,2.9725,0;3.3987,2.6324,0;-.3627,3.9931,0;;-4.2362,5.0284,0;-.8675,.4975,0;.8675,.4975,0;-3.8932,4.0891,0;-3.5987,5.7989,0;-.8675,1.5027,0;.8675,1.5027,0;-2.9026,3.9184,0;-2.6081,5.6282,0;0,2.0104,0;-2.255,4.6871,0;6.0442,2.5963,0;5.455,.9676,0;1.518,3.3127,0;4.3391,2.2922,0;.5776,3.6529,0;-1.1275,3.3488,0;5.2794,1.952,0;-.5383,4.9775,0;-1.8923,2.7045,0;.321,-.3833,0;-.321,-.3833,0;-4.5595,5.4099,0;-4.6685,4.7772,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-4.3855,4.0013,0;-3.8918,3.5891,0;-3.43,6.2696,0;-4.0332,6.0463,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-3.0727,3.4482,0;-2.4696,3.6684,0;-2.1164,5.7189,0;-2.611,6.1282,0;.3221,2.3928,0;-1.8235,4.9397,0;5.7221,2.9787,0;6.3664,2.2139,0;6.4266,2.9185,0;5.9473,1.0554,0;4.9628,.8798,0;5.5428,.4753,0;1.3479,2.8425,0;1.6881,3.7829,0;4.5092,2.7624,0;4.169,1.822,0;.7477,4.1231,0;.4075,3.1827,0;-1.8045,2.2122,0;

Duplicates CHEMBL104723_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104723_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104723_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104723_p0.sdf

Formula	C₂₁H₃₅NO₂
MW	333.51
InChIKey	VNBMWRGWUAENAF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	60
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.67
logP	3.7924
PSA	40.54
MR	101.291
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.90157
PM7_Total_Energy_ev	-3828.54438
PM7_Electronic_Energy_ev	-33345.96576
PM7_Dipole_Debye	1.68907
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.854
PM7_LUMO_Energy_ev	0.66
PM7_COSMO_Area_square_ang	391.71
PM7_COSMO_Volue_cubic_ang	460.23
PM7_Electron_Affinity_ev	-0.66
PM7_Ionization_Energy_ev	8.854
PM7_Energy_Gap_ev	9.514
PM7_Global_Hardness_ev	4.757
PM7_Global_Softness_ev	0.21021652301870927
PM7_Chemical_Potential_ev	-4.097
PM7_Electronigativity_ev	4.097
PM7_Back_Donation_Energy_ev	-1.18925
PM7_Electrophilicity_ev	1.764285158713475
OPENEYE_Name	1,1-dicyclohexyl-7-(dimethylamino)-1-hydroxy-hept-5-yn-2-one
SMILES	C(#CCN(C)C)CCC(=O)C(C1CCCCC1)(C2CCCCC2)O
Canonical_SMILES	CN(CC#CCCC(=O)C(C1CCCCC1)(C1CCCCC1)O)C
InChI	1/C21H35NO2/c1-22(2)17-11-5-10-16-20(23)21(24,18-12-6-3-7-13-18)19-14-8-4-9-15-19/h18-19,24H,3-4,6-10,12-17H2,1-2H3
InChI_3D	1S/C21H35NO2/c1-22(2)17-11-5-10-16-20(23)21(24,18-12-6-3-7-13-18)19-14-8-4-9-15-19/h18-19,24H,3-4,6-10,12-17H2,1-2H3
AuxInfo	1/0/N:16,17,4,5,1,6,7,8,9,18,2,10,11,12,13,20,19,14,15,3,21,22,23,24/E:(1,2)(3,4)(6,7,8,9)(12,13,14,15)(18,19)/rA:59nCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;s4;s4;s5;s5;s6;s7;s8;s9;s10s11;s12s13;;;s1;s2;s3s18;s3s14s15;s16s17s19;d3;s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s24;/rC:2.4584,2.9725,0;3.3987,2.6324,0;-.3627,3.9931,0;;-4.2362,5.0284,0;-.8675,.4975,0;.8675,.4975,0;-3.8932,4.0891,0;-3.5987,5.7989,0;-.8675,1.5027,0;.8675,1.5027,0;-2.9026,3.9184,0;-2.6081,5.6282,0;0,2.0104,0;-2.255,4.6871,0;6.0442,2.5963,0;5.455,.9676,0;1.518,3.3127,0;4.3391,2.2922,0;.5776,3.6529,0;-1.1275,3.3488,0;5.2794,1.952,0;-.5383,4.9775,0;-1.8923,2.7045,0;.321,-.3833,0;-.321,-.3833,0;-4.5595,5.4099,0;-4.6685,4.7772,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-4.3855,4.0013,0;-3.8918,3.5891,0;-3.43,6.2696,0;-4.0332,6.0463,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-3.0727,3.4482,0;-2.4696,3.6684,0;-2.1164,5.7189,0;-2.611,6.1282,0;.3221,2.3928,0;-1.8235,4.9397,0;5.7221,2.9787,0;6.3664,2.2139,0;6.4266,2.9185,0;5.9473,1.0554,0;4.9628,.8798,0;5.5428,.4753,0;1.3479,2.8425,0;1.6881,3.7829,0;4.5092,2.7624,0;4.169,1.822,0;.7477,4.1231,0;.4075,3.1827,0;-1.8045,2.2122,0;
Duplicates	CHEMBL104723_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104723_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104723_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104723_p0.sdf