CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100574_p0_t1 (597)

Formula C₂₆H₃₉N₂O

MW 395.61

InChIKey QCTHPKVWFWUEAR-VRFGYYFXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.87

logP 6.6651

PSA 29.6

MR 128.374

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 102.33422

PM7_Total_Energy_ev -4381.98013

PM7_Electronic_Energy_ev -43493.51662

PM7_Dipole_Debye 5.91148

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.697

PM7_LUMO_Energy_ev -3.359

PM7_COSMO_Area_square_ang 419.29

PM7_COSMO_Volue_cubic_ang 518.34

PM7_Electron_Affinity_ev 3.359

PM7_Ionization_Energy_ev 10.697

PM7_Energy_Gap_ev 7.338

PM7_Global_Hardness_ev 3.669

PM7_Global_Softness_ev 0.2725538293813028

PM7_Chemical_Potential_ev -7.028

PM7_Electronigativity_ev 7.028

PM7_Back_Donation_Energy_ev -0.91725

PM7_Electrophilicity_ev 6.731096211501772

OPENEYE_Name 1-[1-(dicyclohexylmethyl)piperidin-1-ium-4-yl]indol-2-ol

SMILES c1ccc2c(c1)cc(n2C3CC[NH+](CC3)C(C4CCCCC4)C5CCCCC5)O

Canonical_SMILES Oc1cc2c(n1[C@@H]1CC[N@H+](CC1)C(C1CCCCC1)C1CCCCC1)cccc2

InChI 1/C26H38N2O/c29-25-19-22-13-7-8-14-24(22)28(25)23-15-17-27(18-16-23)26(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h7-8,13-14,19-21,23,26,29H,1-6,9-12,15-18H2/p+1/fC26H39N2O/h27H/q+1

InChI_3D 1S/C26H38N2O/c29-25-19-22-13-7-8-14-24(22)28(25)23-15-17-27(18-16-23)26(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h7-8,13-14,19-21,23,26,29H,1-6,9-12,15-18H2/p+1

AuxInfo 1/1/N:9,10,11,12,13,14,1,2,15,16,17,18,3,4,19,20,21,22,5,23,24,6,25,7,8,26,28,27,29/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)(17,18)(20,21)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3s5;d4s6;d5;;;s9;s9;s10;s10;s11;s12;s13;s14;;;s19;s20;s15s16;s17s18;s19s20;s23s24;s7s8s25;s21s22s26;s8;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s28;s29;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;9.0005,5.9406,0;2.7413,7.954,0;8.2113,6.5547,0;8.8691,4.9492,0;3.7406,7.9927,0;2.2702,7.0719,0;7.2811,6.1736,0;7.939,4.5681,0;4.2741,7.1408,0;2.8037,6.2199,0;3.1958,3.9805,0;4.1166,2.5101,0;4.0477,4.514,0;4.9686,3.0436,0;7.1402,5.1783,0;3.8084,6.2501,0;3.2346,2.9813,0;5.4743,5.7142,0;2.6938,1.3169,0;4.9384,4.0483,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.8483,-.788,0;9.477,5.7889,0;9.2335,6.383,0;2.2658,8.1085,0;2.81,8.4492,0;8.5818,6.8904,0;7.9446,6.9777,0;8.9759,4.4608,0;9.3687,4.9701,0;3.6352,8.4815,0;4.2039,8.1809,0;1.8986,6.7373,0;1.8765,7.3801,0;7.1757,6.6623,0;6.7814,6.1556,0;7.5704,4.2303,0;8.2068,4.1459,0;4.6447,7.4765,0;4.6697,6.8349,0;2.9062,5.7306,0;2.3399,6.0331,0;2.707,3.8752,0;3.0076,4.4438,0;4.4512,2.1385,0;3.8084,2.1164,0;3.7121,4.8846,0;4.3536,4.9096,0;5.4579,3.1461,0;5.1554,2.5798,0;6.9085,4.7353,0;3.7383,5.755,0;2.7393,3.0499,0;5.6274,6.1902,0;5.4335,3.9782,0;4.5358,.0694,0;

Duplicates CHEMBL100574_p0_t1;CHEMBL100574_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100574_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100574_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100574_p0_t1.sdf

Formula	C₂₆H₃₉N₂O
MW	395.61
InChIKey	QCTHPKVWFWUEAR-VRFGYYFXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.87
logP	6.6651
PSA	29.6
MR	128.374
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	102.33422
PM7_Total_Energy_ev	-4381.98013
PM7_Electronic_Energy_ev	-43493.51662
PM7_Dipole_Debye	5.91148
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.697
PM7_LUMO_Energy_ev	-3.359
PM7_COSMO_Area_square_ang	419.29
PM7_COSMO_Volue_cubic_ang	518.34
PM7_Electron_Affinity_ev	3.359
PM7_Ionization_Energy_ev	10.697
PM7_Energy_Gap_ev	7.338
PM7_Global_Hardness_ev	3.669
PM7_Global_Softness_ev	0.2725538293813028
PM7_Chemical_Potential_ev	-7.028
PM7_Electronigativity_ev	7.028
PM7_Back_Donation_Energy_ev	-0.91725
PM7_Electrophilicity_ev	6.731096211501772
OPENEYE_Name	1-[1-(dicyclohexylmethyl)piperidin-1-ium-4-yl]indol-2-ol
SMILES	c1ccc2c(c1)cc(n2C3CC[NH+](CC3)C(C4CCCCC4)C5CCCCC5)O
Canonical_SMILES	Oc1cc2c(n1[C@@H]1CC[N@H+](CC1)C(C1CCCCC1)C1CCCCC1)cccc2
InChI	1/C26H38N2O/c29-25-19-22-13-7-8-14-24(22)28(25)23-15-17-27(18-16-23)26(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h7-8,13-14,19-21,23,26,29H,1-6,9-12,15-18H2/p+1/fC26H39N2O/h27H/q+1
InChI_3D	1S/C26H38N2O/c29-25-19-22-13-7-8-14-24(22)28(25)23-15-17-27(18-16-23)26(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h7-8,13-14,19-21,23,26,29H,1-6,9-12,15-18H2/p+1
AuxInfo	1/1/N:9,10,11,12,13,14,1,2,15,16,17,18,3,4,19,20,21,22,5,23,24,6,25,7,8,26,28,27,29/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)(17,18)(20,21)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3s5;d4s6;d5;;;s9;s9;s10;s10;s11;s12;s13;s14;;;s19;s20;s15s16;s17s18;s19s20;s23s24;s7s8s25;s21s22s26;s8;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s28;s29;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;9.0005,5.9406,0;2.7413,7.954,0;8.2113,6.5547,0;8.8691,4.9492,0;3.7406,7.9927,0;2.2702,7.0719,0;7.2811,6.1736,0;7.939,4.5681,0;4.2741,7.1408,0;2.8037,6.2199,0;3.1958,3.9805,0;4.1166,2.5101,0;4.0477,4.514,0;4.9686,3.0436,0;7.1402,5.1783,0;3.8084,6.2501,0;3.2346,2.9813,0;5.4743,5.7142,0;2.6938,1.3169,0;4.9384,4.0483,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.8483,-.788,0;9.477,5.7889,0;9.2335,6.383,0;2.2658,8.1085,0;2.81,8.4492,0;8.5818,6.8904,0;7.9446,6.9777,0;8.9759,4.4608,0;9.3687,4.9701,0;3.6352,8.4815,0;4.2039,8.1809,0;1.8986,6.7373,0;1.8765,7.3801,0;7.1757,6.6623,0;6.7814,6.1556,0;7.5704,4.2303,0;8.2068,4.1459,0;4.6447,7.4765,0;4.6697,6.8349,0;2.9062,5.7306,0;2.3399,6.0331,0;2.707,3.8752,0;3.0076,4.4438,0;4.4512,2.1385,0;3.8084,2.1164,0;3.7121,4.8846,0;4.3536,4.9096,0;5.4579,3.1461,0;5.1554,2.5798,0;6.9085,4.7353,0;3.7383,5.755,0;2.7393,3.0499,0;5.6274,6.1902,0;5.4335,3.9782,0;4.5358,.0694,0;
Duplicates	CHEMBL100574_p0_t1;CHEMBL100574_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100574_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100574_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100574_p0_t1.sdf