CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105428_s0_p7 (5634)

Formula C₂₄H₃₆NO₂

MW 370.55

InChIKey CEEASASZLXBVMQ-OLDUDJDVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 64

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 1

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 1

XLogP3 0

XLogP 5.44

logP 3.1204

PSA 41.74

MR 114.573

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 91.866

PM7_Total_Energy_ev -4203.84389

PM7_Electronic_Energy_ev -37372.93292

PM7_Dipole_Debye 25.79094

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.45

PM7_LUMO_Energy_ev -3.759

PM7_COSMO_Area_square_ang 433.73

PM7_COSMO_Volue_cubic_ang 507.27

PM7_Electron_Affinity_ev 3.759

PM7_Ionization_Energy_ev 11.45

PM7_Energy_Gap_ev 7.691

PM7_Global_Hardness_ev 3.8455

PM7_Global_Softness_ev 0.26004420751527757

PM7_Chemical_Potential_ev -7.6045

PM7_Electronigativity_ev 7.6045

PM7_Back_Donation_Energy_ev -0.961375

PM7_Electrophilicity_ev 7.51897285788584

OPENEYE_Name (~{S})-[(7~{R})-7-cyclohexyl-7-hydroxy-6-oxo-7-phenyl-hept-2-ynyl]-ethyl-isopropyl-ammonium

SMILES C(#CC[NH+](CC)C(C)C)CCC(=O)C(c1ccccc1)(C2CCCCC2)O

Canonical_SMILES CC[N@H+](C(C)C)CC#CCCC(=O)[C@](c1ccccc1)(C1CCCCC1)O

InChI 1/C24H35NO2/c1-4-25(20(2)3)19-13-7-12-18-23(26)24(27,21-14-8-5-9-15-21)22-16-10-6-11-17-22/h5,8-9,14-15,20,22,27H,4,6,10-12,16-19H2,1-3H3/p+1/fC24H36NO2/h25H/q+1

InChI_3D 1S/C24H35NO2/c1-4-25(20(2)3)19-13-7-12-18-23(26)24(27,21-14-8-5-9-15-21)22-16-10-6-11-17-22/h5,8-9,14-15,20,22,27H,4,6,10-12,16-19H2,1-3H3/p+1/t24-/m0/s1

AuxInfo 1/1/N:16,17,18,22,3,10,1,4,5,11,12,19,2,6,7,13,14,21,20,23,8,15,9,24,25,26,27/E:(2,3)(8,9)(10,11)(14,15)(16,17)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;;s10;s10;s11;s12;s13s14;;;;s1;s2;s9s19;s16;s17s18;s8s9s15;s20s22s23;d9;s24;s3;s4;s5;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s27;s25;/rC:-2.5,1.1623,0;-3,.2963,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,3.7604,0;1.2953,7.0479,0;1.6382,6.1085,0;.3113,7.2264,0;.9906,5.3398,0;-.3363,6.4576,0;0,5.5104,0;-5.7321,-.4358,0;-5,-3.1678,0;-3.634,-2.8018,0;-2,2.0283,0;-3.5,-.5697,0;-1.5,2.8944,0;-4.866,-.9358,0;-4.5,-2.3018,0;0,3.7604,0;-4,-1.4358,0;-1.5,4.6264,0;1,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2968,7.5479,0;1.7878,7.1342,0;2.0712,6.3585,0;1.9592,5.7252,0;-.121,7.4776,0;.4841,7.6955,0;1.4236,5.0898,0;.8205,4.8696,0;-.7708,6.2102,0;-.6562,6.8419,0;-.4927,5.4255,0;-5.9821,-.8688,0;-6.1651,-.1858,0;-5.4821,-.0027,0;-5.433,-2.9178,0;-4.567,-3.4178,0;-5.25,-3.6008,0;-3.384,-2.3688,0;-3.884,-3.2348,0;-3.201,-3.0518,0;-1.567,1.7783,0;-2.433,2.2783,0;-3.933,-.3197,0;-3.067,-.8197,0;-1.933,3.1444,0;-1.067,2.6444,0;-5.116,-1.3688,0;-4.616,-.5027,0;-4.933,-2.0518,0;1.25,3.3274,0;-3.567,-1.6858,0;

Duplicates CHEMBL105428_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105428_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105428_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105428_s0_p7.sdf

Formula	C₂₄H₃₆NO₂
MW	370.55
InChIKey	CEEASASZLXBVMQ-OLDUDJDVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	64
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	1
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	1
XLogP3	0
XLogP	5.44
logP	3.1204
PSA	41.74
MR	114.573
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	91.866
PM7_Total_Energy_ev	-4203.84389
PM7_Electronic_Energy_ev	-37372.93292
PM7_Dipole_Debye	25.79094
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.45
PM7_LUMO_Energy_ev	-3.759
PM7_COSMO_Area_square_ang	433.73
PM7_COSMO_Volue_cubic_ang	507.27
PM7_Electron_Affinity_ev	3.759
PM7_Ionization_Energy_ev	11.45
PM7_Energy_Gap_ev	7.691
PM7_Global_Hardness_ev	3.8455
PM7_Global_Softness_ev	0.26004420751527757
PM7_Chemical_Potential_ev	-7.6045
PM7_Electronigativity_ev	7.6045
PM7_Back_Donation_Energy_ev	-0.961375
PM7_Electrophilicity_ev	7.51897285788584
OPENEYE_Name	(~{S})-[(7~{R})-7-cyclohexyl-7-hydroxy-6-oxo-7-phenyl-hept-2-ynyl]-ethyl-isopropyl-ammonium
SMILES	C(#CC[NH+](CC)C(C)C)CCC(=O)C(c1ccccc1)(C2CCCCC2)O
Canonical_SMILES	CC[N@H+](C(C)C)CC#CCCC(=O)[C@](c1ccccc1)(C1CCCCC1)O
InChI	1/C24H35NO2/c1-4-25(20(2)3)19-13-7-12-18-23(26)24(27,21-14-8-5-9-15-21)22-16-10-6-11-17-22/h5,8-9,14-15,20,22,27H,4,6,10-12,16-19H2,1-3H3/p+1/fC24H36NO2/h25H/q+1
InChI_3D	1S/C24H35NO2/c1-4-25(20(2)3)19-13-7-12-18-23(26)24(27,21-14-8-5-9-15-21)22-16-10-6-11-17-22/h5,8-9,14-15,20,22,27H,4,6,10-12,16-19H2,1-3H3/p+1/t24-/m0/s1
AuxInfo	1/1/N:16,17,18,22,3,10,1,4,5,11,12,19,2,6,7,13,14,21,20,23,8,15,9,24,25,26,27/E:(2,3)(8,9)(10,11)(14,15)(16,17)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;;s10;s10;s11;s12;s13s14;;;;s1;s2;s9s19;s16;s17s18;s8s9s15;s20s22s23;d9;s24;s3;s4;s5;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s27;s25;/rC:-2.5,1.1623,0;-3,.2963,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,3.7604,0;1.2953,7.0479,0;1.6382,6.1085,0;.3113,7.2264,0;.9906,5.3398,0;-.3363,6.4576,0;0,5.5104,0;-5.7321,-.4358,0;-5,-3.1678,0;-3.634,-2.8018,0;-2,2.0283,0;-3.5,-.5697,0;-1.5,2.8944,0;-4.866,-.9358,0;-4.5,-2.3018,0;0,3.7604,0;-4,-1.4358,0;-1.5,4.6264,0;1,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2968,7.5479,0;1.7878,7.1342,0;2.0712,6.3585,0;1.9592,5.7252,0;-.121,7.4776,0;.4841,7.6955,0;1.4236,5.0898,0;.8205,4.8696,0;-.7708,6.2102,0;-.6562,6.8419,0;-.4927,5.4255,0;-5.9821,-.8688,0;-6.1651,-.1858,0;-5.4821,-.0027,0;-5.433,-2.9178,0;-4.567,-3.4178,0;-5.25,-3.6008,0;-3.384,-2.3688,0;-3.884,-3.2348,0;-3.201,-3.0518,0;-1.567,1.7783,0;-2.433,2.2783,0;-3.933,-.3197,0;-3.067,-.8197,0;-1.933,3.1444,0;-1.067,2.6444,0;-5.116,-1.3688,0;-4.616,-.5027,0;-4.933,-2.0518,0;1.25,3.3274,0;-3.567,-1.6858,0;
Duplicates	CHEMBL105428_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105428_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105428_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105428_s0_p7.sdf