CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189648_s0_p7 (103830)

Formula C₂₄H₃₉N₂O

MW 371.58

InChIKey PHRCDWVPTULQMT-ULQXRDFYNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.23

logP 4.9356

PSA 16.91

MR 123.214

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 94.26774

PM7_Total_Energy_ev -4136.27298

PM7_Electronic_Energy_ev -38550.86526

PM7_Dipole_Debye 8.11934

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.81

PM7_LUMO_Energy_ev -3.49

PM7_COSMO_Area_square_ang 424.53

PM7_COSMO_Volue_cubic_ang 502.06

PM7_Electron_Affinity_ev 3.49

PM7_Ionization_Energy_ev 10.81

PM7_Energy_Gap_ev 7.32

PM7_Global_Hardness_ev 3.66

PM7_Global_Softness_ev 0.273224043715847

PM7_Chemical_Potential_ev -7.15

PM7_Electronigativity_ev 7.15

PM7_Back_Donation_Energy_ev -0.915

PM7_Electrophilicity_ev 6.983948087431694

OPENEYE_Name 1-cyclohexyl-4-[3-[(1~{R})-5-methoxytetralin-1-yl]propyl]piperazin-4-ium

SMILES c1cc2c(c(c1)OC)CCCC2CCC[NH+]3CCN(CC3)C4CCCCC4

Canonical_SMILES COc1cccc2c1CCC[C@@H]2CCC[N@@H+]1CCN(CC1)C1CCCCC1

InChI 1/C24H38N2O/c1-27-24-14-6-12-22-20(8-5-13-23(22)24)9-7-15-25-16-18-26(19-17-25)21-10-3-2-4-11-21/h6,12,14,20-21H,2-5,7-11,13,15-19H2,1H3/p+1/fC24H39N2O/h25H/q+1

InChI_3D 1S/C24H38N2O/c1-27-24-14-6-12-22-20(8-5-13-23(22)24)9-7-15-25-16-18-26(19-17-25)21-10-3-2-4-11-21/h6,12,14,20-21H,2-5,7-11,13,15-19H2,1H3/p+1/t20-/m1/s1

AuxInfo 1/1/N:21,9,10,11,8,1,23,12,22,13,14,2,7,3,24,17,18,15,16,19,20,4,5,6,26,25,27/E:(3,4)(10,11)(16,17)(18,19)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s5;s7;;s9;s9;s8;s10;s11;;;s15;s16;s4s12;s13s14;;s19;s22;s23;s15s16s20;s17s18s24;s6s21;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s26;/rC:-3.6125,3.2399,0;-2.9661,4.0102,0;-4.6039,3.4089,0;-3.3209,4.951,0;-4.3121,5.1213,0;-4.9489,4.3481,0;-4.6583,6.0595,0;-4.018,6.8339,0;-.4279,-3.7851,0;-.7708,-2.8457,0;.5561,-3.9636,0;-3.0268,6.6637,0;-.1232,-2.077,0;1.2037,-3.1948,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-2.676,5.719,0;.8674,-2.2476,0;-6.5728,3.7458,0;-1.5486,4.3806,0;-.9043,3.6158,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;-5.9347,4.5157,0;-3.4402,2.7706,0;-2.4732,3.9262,0;-4.9237,3.0245,0;-4.9821,6.4405,0;-5.09,5.8071,0;-3.8495,7.3047,0;-4.4526,7.0812,0;-.4294,-4.2851,0;-.9204,-3.8714,0;-1.2038,-3.0957,0;-1.0918,-2.4624,0;.9884,-4.2148,0;.3833,-4.4327,0;-2.5349,6.7534,0;-3.0294,7.1637,0;-.5562,-1.827,0;.0469,-1.6068,0;1.6382,-2.9474,0;1.5236,-3.5791,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-2.2441,5.9708,0;1.3601,-2.1627,0;-6.1879,3.4267,0;-6.9578,4.0649,0;-6.8919,3.3608,0;-1.1662,4.7027,0;-1.931,4.0585,0;-.5219,3.9379,0;-1.2867,3.2937,0;.1223,3.1731,0;-.6425,2.5289,0;1.1895,1.895,0;

Duplicates ChEBI189648_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189648_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189648_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189648_s0_p7.sdf

Formula	C₂₄H₃₉N₂O
MW	371.58
InChIKey	PHRCDWVPTULQMT-ULQXRDFYNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.23
logP	4.9356
PSA	16.91
MR	123.214
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	94.26774
PM7_Total_Energy_ev	-4136.27298
PM7_Electronic_Energy_ev	-38550.86526
PM7_Dipole_Debye	8.11934
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.81
PM7_LUMO_Energy_ev	-3.49
PM7_COSMO_Area_square_ang	424.53
PM7_COSMO_Volue_cubic_ang	502.06
PM7_Electron_Affinity_ev	3.49
PM7_Ionization_Energy_ev	10.81
PM7_Energy_Gap_ev	7.32
PM7_Global_Hardness_ev	3.66
PM7_Global_Softness_ev	0.273224043715847
PM7_Chemical_Potential_ev	-7.15
PM7_Electronigativity_ev	7.15
PM7_Back_Donation_Energy_ev	-0.915
PM7_Electrophilicity_ev	6.983948087431694
OPENEYE_Name	1-cyclohexyl-4-[3-[(1~{R})-5-methoxytetralin-1-yl]propyl]piperazin-4-ium
SMILES	c1cc2c(c(c1)OC)CCCC2CCC[NH+]3CCN(CC3)C4CCCCC4
Canonical_SMILES	COc1cccc2c1CCC[C@@H]2CCC[N@@H+]1CCN(CC1)C1CCCCC1
InChI	1/C24H38N2O/c1-27-24-14-6-12-22-20(8-5-13-23(22)24)9-7-15-25-16-18-26(19-17-25)21-10-3-2-4-11-21/h6,12,14,20-21H,2-5,7-11,13,15-19H2,1H3/p+1/fC24H39N2O/h25H/q+1
InChI_3D	1S/C24H38N2O/c1-27-24-14-6-12-22-20(8-5-13-23(22)24)9-7-15-25-16-18-26(19-17-25)21-10-3-2-4-11-21/h6,12,14,20-21H,2-5,7-11,13,15-19H2,1H3/p+1/t20-/m1/s1
AuxInfo	1/1/N:21,9,10,11,8,1,23,12,22,13,14,2,7,3,24,17,18,15,16,19,20,4,5,6,26,25,27/E:(3,4)(10,11)(16,17)(18,19)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s5;s7;;s9;s9;s8;s10;s11;;;s15;s16;s4s12;s13s14;;s19;s22;s23;s15s16s20;s17s18s24;s6s21;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s26;/rC:-3.6125,3.2399,0;-2.9661,4.0102,0;-4.6039,3.4089,0;-3.3209,4.951,0;-4.3121,5.1213,0;-4.9489,4.3481,0;-4.6583,6.0595,0;-4.018,6.8339,0;-.4279,-3.7851,0;-.7708,-2.8457,0;.5561,-3.9636,0;-3.0268,6.6637,0;-.1232,-2.077,0;1.2037,-3.1948,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-2.676,5.719,0;.8674,-2.2476,0;-6.5728,3.7458,0;-1.5486,4.3806,0;-.9043,3.6158,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;-5.9347,4.5157,0;-3.4402,2.7706,0;-2.4732,3.9262,0;-4.9237,3.0245,0;-4.9821,6.4405,0;-5.09,5.8071,0;-3.8495,7.3047,0;-4.4526,7.0812,0;-.4294,-4.2851,0;-.9204,-3.8714,0;-1.2038,-3.0957,0;-1.0918,-2.4624,0;.9884,-4.2148,0;.3833,-4.4327,0;-2.5349,6.7534,0;-3.0294,7.1637,0;-.5562,-1.827,0;.0469,-1.6068,0;1.6382,-2.9474,0;1.5236,-3.5791,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-2.2441,5.9708,0;1.3601,-2.1627,0;-6.1879,3.4267,0;-6.9578,4.0649,0;-6.8919,3.3608,0;-1.1662,4.7027,0;-1.931,4.0585,0;-.5219,3.9379,0;-1.2867,3.2937,0;.1223,3.1731,0;-.6425,2.5289,0;1.1895,1.895,0;
Duplicates	ChEBI189648_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189648_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189648_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189648_s0_p7.sdf