CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100875_p0 (915)

Formula C₂₄H₃₀N₂O₃

MW 394.51

InChIKey QWOWPFGONZKUAH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.65

logP 3.2391

PSA 45.17

MR 120.467

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.36997

PM7_Total_Energy_ev -4609.6098

PM7_Electronic_Energy_ev -39172.27501

PM7_Dipole_Debye 1.98857

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.528

PM7_LUMO_Energy_ev -0.203

PM7_COSMO_Area_square_ang 418.87

PM7_COSMO_Volue_cubic_ang 488.67

PM7_Electron_Affinity_ev 0.203

PM7_Ionization_Energy_ev 8.528

PM7_Energy_Gap_ev 8.325

PM7_Global_Hardness_ev 4.1625

PM7_Global_Softness_ev 0.24024024024024024

PM7_Chemical_Potential_ev -4.3655

PM7_Electronigativity_ev 4.3655

PM7_Back_Donation_Energy_ev -1.040625

PM7_Electrophilicity_ev 2.28920003003003

OPENEYE_Name 1-(1,3-benzodioxol-5-yl)-4-(4-benzylpiperazin-1-yl)cyclohexanol

SMILES c1ccc(cc1)CN2CCN(CC2)C3CCC(CC3)(c4ccc5c(c4)OCO5)O

Canonical_SMILES O[C@@]1(CC[C@@H](CC1)N1CCN(CC1)Cc1ccccc1)c1ccc2c(c1)OCO2

InChI 1/C24H30N2O3/c27-24(20-6-7-22-23(16-20)29-18-28-22)10-8-21(9-11-24)26-14-12-25(13-15-26)17-19-4-2-1-3-5-19/h1-7,16,21,27H,8-15,17-18H2

InChI_3D 1S/C24H30N2O3/c27-24(20-6-7-22-23(16-20)29-18-28-22)10-8-21(9-11-24)26-14-12-25(13-15-26)17-19-4-2-1-3-5-19/h1-7,16,21,27H,8-15,17-18H2/t21-,24+

AuxInfo 1/0/N:1,2,3,5,6,4,7,13,14,15,16,19,20,17,18,8,24,21,10,9,22,11,12,23,26,25,29,27,28/E:(2,3)(4,5)(8,9)(10,11)(12,13)(14,15)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4d8;d5s6;s7;s8d11;;;s13;s14;;;s17;s18;;s13s14;s9s15s16;s10;s17s18s22;s19s20s24;s11s21;s12s21;s23;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s24;s29;/rC:.8674,5.523,0;1.7349,5.0255,0;-.0001,5.0255,0;.4536,-6.0405,0;1.7349,4.0203,0;-.0001,4.0203,0;.461,-7.0461,0;-1.2827,-6.043,0;-.4182,-5.5389,0;.8674,3.5126,0;-.4121,-7.5452,0;-1.2851,-7.043,0;1.2131,-3.186,0;-.1171,-2.072,0;.5677,-3.9566,0;-.7625,-2.8427,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.6215,-8.6374,0;.8674,-2.2476,0;-.4234,-3.7889,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;-.6202,-8.5305,0;-2.0325,-7.718,0;-2.1471,-4.0911,0;.8674,6.023,0;2.1676,5.2761,0;-.4327,5.2761,0;.8855,-5.7885,0;2.1686,3.7716,0;-.4338,3.7716,0;.8944,-7.2954,0;-1.7159,-5.7934,0;1.6453,-2.9347,0;1.5352,-3.5684,0;-.5501,-1.822,0;.0544,-1.6024,0;1.0014,-4.2054,0;.399,-4.4273,0;-1.1962,-3.0914,0;-1.0835,-2.4594,0;-.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;-1.5167,-9.1263,0;-2.0968,-8.7927,0;1.3596,-2.1598,0;1.3674,2.5126,0;.3674,2.5126,0;-2.4681,-3.7077,0;

Duplicates CHEMBL100875_p0;CHEMBL317165_m1_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100875_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100875_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100875_p0.sdf

Formula	C₂₄H₃₀N₂O₃
MW	394.51
InChIKey	QWOWPFGONZKUAH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.65
logP	3.2391
PSA	45.17
MR	120.467
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.36997
PM7_Total_Energy_ev	-4609.6098
PM7_Electronic_Energy_ev	-39172.27501
PM7_Dipole_Debye	1.98857
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.528
PM7_LUMO_Energy_ev	-0.203
PM7_COSMO_Area_square_ang	418.87
PM7_COSMO_Volue_cubic_ang	488.67
PM7_Electron_Affinity_ev	0.203
PM7_Ionization_Energy_ev	8.528
PM7_Energy_Gap_ev	8.325
PM7_Global_Hardness_ev	4.1625
PM7_Global_Softness_ev	0.24024024024024024
PM7_Chemical_Potential_ev	-4.3655
PM7_Electronigativity_ev	4.3655
PM7_Back_Donation_Energy_ev	-1.040625
PM7_Electrophilicity_ev	2.28920003003003
OPENEYE_Name	1-(1,3-benzodioxol-5-yl)-4-(4-benzylpiperazin-1-yl)cyclohexanol
SMILES	c1ccc(cc1)CN2CCN(CC2)C3CCC(CC3)(c4ccc5c(c4)OCO5)O
Canonical_SMILES	O[C@@]1(CC[C@@H](CC1)N1CCN(CC1)Cc1ccccc1)c1ccc2c(c1)OCO2
InChI	1/C24H30N2O3/c27-24(20-6-7-22-23(16-20)29-18-28-22)10-8-21(9-11-24)26-14-12-25(13-15-26)17-19-4-2-1-3-5-19/h1-7,16,21,27H,8-15,17-18H2
InChI_3D	1S/C24H30N2O3/c27-24(20-6-7-22-23(16-20)29-18-28-22)10-8-21(9-11-24)26-14-12-25(13-15-26)17-19-4-2-1-3-5-19/h1-7,16,21,27H,8-15,17-18H2/t21-,24+
AuxInfo	1/0/N:1,2,3,5,6,4,7,13,14,15,16,19,20,17,18,8,24,21,10,9,22,11,12,23,26,25,29,27,28/E:(2,3)(4,5)(8,9)(10,11)(12,13)(14,15)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4d8;d5s6;s7;s8d11;;;s13;s14;;;s17;s18;;s13s14;s9s15s16;s10;s17s18s22;s19s20s24;s11s21;s12s21;s23;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s24;s29;/rC:.8674,5.523,0;1.7349,5.0255,0;-.0001,5.0255,0;.4536,-6.0405,0;1.7349,4.0203,0;-.0001,4.0203,0;.461,-7.0461,0;-1.2827,-6.043,0;-.4182,-5.5389,0;.8674,3.5126,0;-.4121,-7.5452,0;-1.2851,-7.043,0;1.2131,-3.186,0;-.1171,-2.072,0;.5677,-3.9566,0;-.7625,-2.8427,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.6215,-8.6374,0;.8674,-2.2476,0;-.4234,-3.7889,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;-.6202,-8.5305,0;-2.0325,-7.718,0;-2.1471,-4.0911,0;.8674,6.023,0;2.1676,5.2761,0;-.4327,5.2761,0;.8855,-5.7885,0;2.1686,3.7716,0;-.4338,3.7716,0;.8944,-7.2954,0;-1.7159,-5.7934,0;1.6453,-2.9347,0;1.5352,-3.5684,0;-.5501,-1.822,0;.0544,-1.6024,0;1.0014,-4.2054,0;.399,-4.4273,0;-1.1962,-3.0914,0;-1.0835,-2.4594,0;-.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;-1.5167,-9.1263,0;-2.0968,-8.7927,0;1.3596,-2.1598,0;1.3674,2.5126,0;.3674,2.5126,0;-2.4681,-3.7077,0;
Duplicates	CHEMBL100875_p0;CHEMBL317165_m1_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100875_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100875_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100875_p0.sdf