CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104723_p7 (4916)

Formula C₂₁H₃₆NO₂

MW 334.52

InChIKey VNBMWRGWUAENAF-DJJKZUFXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 61

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.67

logP 2.3753

PSA 41.74

MR 102.548

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 66.30211

PM7_Total_Energy_ev -3835.75589

PM7_Electronic_Energy_ev -33399.20424

PM7_Dipole_Debye 27.937

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.776

PM7_LUMO_Energy_ev -4.075

PM7_COSMO_Area_square_ang 395.24

PM7_COSMO_Volue_cubic_ang 461.54

PM7_Electron_Affinity_ev 4.075

PM7_Ionization_Energy_ev 11.776

PM7_Energy_Gap_ev 7.701

PM7_Global_Hardness_ev 3.8505

PM7_Global_Softness_ev 0.2597065316192702

PM7_Chemical_Potential_ev -7.9255

PM7_Electronigativity_ev 7.9255

PM7_Back_Donation_Energy_ev -0.962625

PM7_Electrophilicity_ev 8.156544637060122

OPENEYE_Name (7,7-dicyclohexyl-7-hydroxy-6-oxo-hept-2-ynyl)-dimethyl-ammonium

SMILES C(#CC[NH+](C)C)CCC(=O)C(C1CCCCC1)(C2CCCCC2)O

Canonical_SMILES O=C(C(C1CCCCC1)(C1CCCCC1)O)CCC#CC[NH+](C)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/p+1/fC21H36NO2/h22H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/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;4.9393,1.0117,0;6.2198,1.6119,0;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;4.4691,1.1818,0;5.4095,.8416,0;4.7692,.5415,0;6.0497,1.1417,0;6.3899,2.082,0;6.69,1.4418,0;1.6881,3.7829,0;1.3479,2.8425,0;4.169,1.822,0;4.5092,2.7624,0;.7477,4.1231,0;.4075,3.1827,0;-1.8045,2.2122,0;5.4495,2.4222,0;

Duplicates CHEMBL104723_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104723_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104723_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104723_p7.sdf

Formula	C₂₁H₃₆NO₂
MW	334.52
InChIKey	VNBMWRGWUAENAF-DJJKZUFXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	61
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.67
logP	2.3753
PSA	41.74
MR	102.548
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	66.30211
PM7_Total_Energy_ev	-3835.75589
PM7_Electronic_Energy_ev	-33399.20424
PM7_Dipole_Debye	27.937
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.776
PM7_LUMO_Energy_ev	-4.075
PM7_COSMO_Area_square_ang	395.24
PM7_COSMO_Volue_cubic_ang	461.54
PM7_Electron_Affinity_ev	4.075
PM7_Ionization_Energy_ev	11.776
PM7_Energy_Gap_ev	7.701
PM7_Global_Hardness_ev	3.8505
PM7_Global_Softness_ev	0.2597065316192702
PM7_Chemical_Potential_ev	-7.9255
PM7_Electronigativity_ev	7.9255
PM7_Back_Donation_Energy_ev	-0.962625
PM7_Electrophilicity_ev	8.156544637060122
OPENEYE_Name	(7,7-dicyclohexyl-7-hydroxy-6-oxo-hept-2-ynyl)-dimethyl-ammonium
SMILES	C(#CC[NH+](C)C)CCC(=O)C(C1CCCCC1)(C2CCCCC2)O
Canonical_SMILES	O=C(C(C1CCCCC1)(C1CCCCC1)O)CCC#CC[NH+](C)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/p+1/fC21H36NO2/h22H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/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;4.9393,1.0117,0;6.2198,1.6119,0;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;4.4691,1.1818,0;5.4095,.8416,0;4.7692,.5415,0;6.0497,1.1417,0;6.3899,2.082,0;6.69,1.4418,0;1.6881,3.7829,0;1.3479,2.8425,0;4.169,1.822,0;4.5092,2.7624,0;.7477,4.1231,0;.4075,3.1827,0;-1.8045,2.2122,0;5.4495,2.4222,0;
Duplicates	CHEMBL104723_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104723_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104723_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104723_p7.sdf