CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187323_p7 (2529226)

Formula C₂₄H₃₆NO

MW 354.55

InChIKey FWRDTRMMEIYUQN-SNPVOCQKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.92

logP 5.0909

PSA 24.67

MR 115.468

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 83.94448

PM7_Total_Energy_ev -3909.94886

PM7_Electronic_Energy_ev -37933.46003

PM7_Dipole_Debye 9.2278

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.353

PM7_LUMO_Energy_ev -3.799

PM7_COSMO_Area_square_ang 371.72

PM7_COSMO_Volue_cubic_ang 492.45

PM7_Electron_Affinity_ev 3.799

PM7_Ionization_Energy_ev 11.353

PM7_Energy_Gap_ev 7.554

PM7_Global_Hardness_ev 3.777

PM7_Global_Softness_ev 0.2647603918453799

PM7_Chemical_Potential_ev -7.576

PM7_Electronigativity_ev 7.576

PM7_Back_Donation_Energy_ev -0.94425

PM7_Electrophilicity_ev 7.598064072014827

OPENEYE_Name (~{R})-butyl-(2-cycloheptylethyl)-[(4-hydroxy-2-naphthyl)methyl]ammonium

SMILES c1ccc2c(c1)cc(cc2O)C[NH+](CCC3CCCCCC3)CCCC

Canonical_SMILES CCCC[N@@H+](Cc1cc(O)c2c(c1)cccc2)CCC1CCCCCC1

InChI 1/C24H35NO/c1-2-3-15-25(16-14-20-10-6-4-5-7-11-20)19-21-17-22-12-8-9-13-23(22)24(26)18-21/h8-9,12-13,17-18,20,26H,2-7,10-11,14-16,19H2,1H3/p+1/fC24H36NO/h25H/q+1

InChI_3D 1S/C24H35NO/c1-2-3-15-25(16-14-20-10-6-4-5-7-11-20)19-21-17-22-12-8-9-13-23(22)24(26)18-21/h8-9,12-13,17-18,20,26H,2-7,10-11,14-16,19H2,1H3/p+1

AuxInfo 1/1/N:18,21,22,11,12,13,14,1,2,15,16,3,4,20,24,23,5,6,19,17,9,7,8,10,25,26/E:(4,5)(6,7)(10,11)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3s5;d4s7;d5s6;d6s8;;s11;s11;s12;s13;s14;s15s16;;s9;s17;s18;s21;s20;s22;s19s23s24;s10;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;s25;/rC:0,1.0057,0;;.8679,1.5135,0;.8679,-.4978,0;2.6012,1.5124,0;3.4748,.0022,0;1.7358,1.0057,0;1.7371,0,0;3.4735,1.0079,0;2.6038,-.4989,0;3.1565,7.5072,0;4.1451,7.3564,0;2.4188,6.8217,0;4.65,6.4852,0;2.4958,5.8183,0;4.2888,5.5495,0;3.3294,5.2555,0;7.2062,-1.4552,0;4.3394,1.5081,0;4.2048,3.7401,0;6.706,-.5893,0;6.2057,.2766,0;4.705,2.8743,0;5.7055,1.1425,0;5.2053,2.0084,0;2.6037,-1.4989,0;-.4337,1.2544,0;-.4327,-.2506,0;.8679,2.0135,0;.8677,-.9978,0;2.5999,2.0124,0;3.9078,-.2479,0;2.7435,7.7889,0;3.3396,7.9725,0;4.1081,7.8551,0;4.6228,7.504,0;1.9412,6.6737,0;2.1683,7.2545,0;5.0155,6.8263,0;5.0643,6.2053,0;2.3148,5.3523,0;2.0012,5.8915,0;4.7834,5.4765,0;4.3264,5.0509,0;2.9637,4.9145,0;6.7733,-1.7053,0;7.6392,-1.2051,0;7.4563,-1.8881,0;4.0893,1.9411,0;4.5895,1.0752,0;4.6378,3.9903,0;3.7719,3.49,0;7.1389,-.3392,0;6.273,-.8394,0;5.7728,.0265,0;6.6387,.5267,0;5.138,3.1244,0;4.2721,2.6241,0;5.2726,.8924,0;6.1385,1.3926,0;3.0367,-1.749,0;5.6382,2.2585,0;

Duplicates CHEMBL5187323_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187323_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187323_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187323_p7.sdf

Formula	C₂₄H₃₆NO
MW	354.55
InChIKey	FWRDTRMMEIYUQN-SNPVOCQKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.92
logP	5.0909
PSA	24.67
MR	115.468
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	83.94448
PM7_Total_Energy_ev	-3909.94886
PM7_Electronic_Energy_ev	-37933.46003
PM7_Dipole_Debye	9.2278
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.353
PM7_LUMO_Energy_ev	-3.799
PM7_COSMO_Area_square_ang	371.72
PM7_COSMO_Volue_cubic_ang	492.45
PM7_Electron_Affinity_ev	3.799
PM7_Ionization_Energy_ev	11.353
PM7_Energy_Gap_ev	7.554
PM7_Global_Hardness_ev	3.777
PM7_Global_Softness_ev	0.2647603918453799
PM7_Chemical_Potential_ev	-7.576
PM7_Electronigativity_ev	7.576
PM7_Back_Donation_Energy_ev	-0.94425
PM7_Electrophilicity_ev	7.598064072014827
OPENEYE_Name	(~{R})-butyl-(2-cycloheptylethyl)-[(4-hydroxy-2-naphthyl)methyl]ammonium
SMILES	c1ccc2c(c1)cc(cc2O)C[NH+](CCC3CCCCCC3)CCCC
Canonical_SMILES	CCCC[N@@H+](Cc1cc(O)c2c(c1)cccc2)CCC1CCCCCC1
InChI	1/C24H35NO/c1-2-3-15-25(16-14-20-10-6-4-5-7-11-20)19-21-17-22-12-8-9-13-23(22)24(26)18-21/h8-9,12-13,17-18,20,26H,2-7,10-11,14-16,19H2,1H3/p+1/fC24H36NO/h25H/q+1
InChI_3D	1S/C24H35NO/c1-2-3-15-25(16-14-20-10-6-4-5-7-11-20)19-21-17-22-12-8-9-13-23(22)24(26)18-21/h8-9,12-13,17-18,20,26H,2-7,10-11,14-16,19H2,1H3/p+1
AuxInfo	1/1/N:18,21,22,11,12,13,14,1,2,15,16,3,4,20,24,23,5,6,19,17,9,7,8,10,25,26/E:(4,5)(6,7)(10,11)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3s5;d4s7;d5s6;d6s8;;s11;s11;s12;s13;s14;s15s16;;s9;s17;s18;s21;s20;s22;s19s23s24;s10;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;s25;/rC:0,1.0057,0;;.8679,1.5135,0;.8679,-.4978,0;2.6012,1.5124,0;3.4748,.0022,0;1.7358,1.0057,0;1.7371,0,0;3.4735,1.0079,0;2.6038,-.4989,0;3.1565,7.5072,0;4.1451,7.3564,0;2.4188,6.8217,0;4.65,6.4852,0;2.4958,5.8183,0;4.2888,5.5495,0;3.3294,5.2555,0;7.2062,-1.4552,0;4.3394,1.5081,0;4.2048,3.7401,0;6.706,-.5893,0;6.2057,.2766,0;4.705,2.8743,0;5.7055,1.1425,0;5.2053,2.0084,0;2.6037,-1.4989,0;-.4337,1.2544,0;-.4327,-.2506,0;.8679,2.0135,0;.8677,-.9978,0;2.5999,2.0124,0;3.9078,-.2479,0;2.7435,7.7889,0;3.3396,7.9725,0;4.1081,7.8551,0;4.6228,7.504,0;1.9412,6.6737,0;2.1683,7.2545,0;5.0155,6.8263,0;5.0643,6.2053,0;2.3148,5.3523,0;2.0012,5.8915,0;4.7834,5.4765,0;4.3264,5.0509,0;2.9637,4.9145,0;6.7733,-1.7053,0;7.6392,-1.2051,0;7.4563,-1.8881,0;4.0893,1.9411,0;4.5895,1.0752,0;4.6378,3.9903,0;3.7719,3.49,0;7.1389,-.3392,0;6.273,-.8394,0;5.7728,.0265,0;6.6387,.5267,0;5.138,3.1244,0;4.2721,2.6241,0;5.2726,.8924,0;6.1385,1.3926,0;3.0367,-1.749,0;5.6382,2.2585,0;
Duplicates	CHEMBL5187323_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187323_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187323_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187323_p7.sdf