CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189648_s0_p0 (103829)

Formula C₂₄H₃₈N₂O

MW 370.58

InChIKey PHRCDWVPTULQMT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.23

logP 4.7214

PSA 15.71

MR 122.251

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.30925

PM7_Total_Energy_ev -4128.71354

PM7_Electronic_Energy_ev -37855.26833

PM7_Dipole_Debye 0.61524

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.431

PM7_LUMO_Energy_ev 0.479

PM7_COSMO_Area_square_ang 424.27

PM7_COSMO_Volue_cubic_ang 499.69

PM7_Electron_Affinity_ev -0.479

PM7_Ionization_Energy_ev 8.431

PM7_Energy_Gap_ev 8.91

PM7_Global_Hardness_ev 4.455

PM7_Global_Softness_ev 0.2244668911335578

PM7_Chemical_Potential_ev -3.976

PM7_Electronigativity_ev 3.976

PM7_Back_Donation_Energy_ev -1.11375

PM7_Electrophilicity_ev 1.7742509539842872

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

SMILES c1cc2c(c(c1)OC)CCCC2CCCN3CCN(CC3)C4CCCCC4

Canonical_SMILES COc1cccc2c1CCC[C@@H]2CCCN1CCN(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

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/t20-/m1/s1

AuxInfo 1/0/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)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:2.5375,8.3202,0;2.1976,7.3739,0;1.8922,9.0916,0;1.2061,7.2065,0;.5598,7.9771,0;.9071,8.9166,0;-.4251,7.8037,0;-.7716,6.8604,0;-.4279,-3.7851,0;-.7708,-2.8457,0;.5561,-3.9636,0;-.1254,6.0899,0;-.1232,-2.077,0;1.2037,-3.1948,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,6.2626,0;.8674,-2.2476,0;.6095,10.6229,0;.8674,4.5126,0;.8674,3.5126,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;.2657,9.6838,0;3.0298,8.4077,0;2.5184,6.9904,0;2.0633,9.5614,0;-.9173,7.8915,0;-.4245,8.3037,0;-1.0935,6.4778,0;-1.2041,7.1114,0;-.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;.0449,5.6198,0;-.5586,5.8403,0;-.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;1.36,6.1769,0;1.3601,-2.1627,0;1.079,10.451,0;.14,10.7948,0;.7814,11.0924,0;1.3674,4.5126,0;.3674,4.5126,0;1.3674,3.5126,0;.3674,3.5126,0;1.3674,2.5126,0;.3674,2.5126,0;

Duplicates ChEBI189648_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189648_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189648_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189648_s0_p0.sdf

Formula	C₂₄H₃₈N₂O
MW	370.58
InChIKey	PHRCDWVPTULQMT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.23
logP	4.7214
PSA	15.71
MR	122.251
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.30925
PM7_Total_Energy_ev	-4128.71354
PM7_Electronic_Energy_ev	-37855.26833
PM7_Dipole_Debye	0.61524
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.431
PM7_LUMO_Energy_ev	0.479
PM7_COSMO_Area_square_ang	424.27
PM7_COSMO_Volue_cubic_ang	499.69
PM7_Electron_Affinity_ev	-0.479
PM7_Ionization_Energy_ev	8.431
PM7_Energy_Gap_ev	8.91
PM7_Global_Hardness_ev	4.455
PM7_Global_Softness_ev	0.2244668911335578
PM7_Chemical_Potential_ev	-3.976
PM7_Electronigativity_ev	3.976
PM7_Back_Donation_Energy_ev	-1.11375
PM7_Electrophilicity_ev	1.7742509539842872
OPENEYE_Name	1-cyclohexyl-4-[3-[(1~{R})-5-methoxytetralin-1-yl]propyl]piperazine
SMILES	c1cc2c(c(c1)OC)CCCC2CCCN3CCN(CC3)C4CCCCC4
Canonical_SMILES	COc1cccc2c1CCC[C@@H]2CCCN1CCN(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
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/t20-/m1/s1
AuxInfo	1/0/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)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:2.5375,8.3202,0;2.1976,7.3739,0;1.8922,9.0916,0;1.2061,7.2065,0;.5598,7.9771,0;.9071,8.9166,0;-.4251,7.8037,0;-.7716,6.8604,0;-.4279,-3.7851,0;-.7708,-2.8457,0;.5561,-3.9636,0;-.1254,6.0899,0;-.1232,-2.077,0;1.2037,-3.1948,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,6.2626,0;.8674,-2.2476,0;.6095,10.6229,0;.8674,4.5126,0;.8674,3.5126,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;.2657,9.6838,0;3.0298,8.4077,0;2.5184,6.9904,0;2.0633,9.5614,0;-.9173,7.8915,0;-.4245,8.3037,0;-1.0935,6.4778,0;-1.2041,7.1114,0;-.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;.0449,5.6198,0;-.5586,5.8403,0;-.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;1.36,6.1769,0;1.3601,-2.1627,0;1.079,10.451,0;.14,10.7948,0;.7814,11.0924,0;1.3674,4.5126,0;.3674,4.5126,0;1.3674,3.5126,0;.3674,3.5126,0;1.3674,2.5126,0;.3674,2.5126,0;
Duplicates	ChEBI189648_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189648_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189648_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189648_s0_p0.sdf