CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100875_p7 (916)

Formula C₂₄H₃₁N₂O₃

MW 395.52

InChIKey QWOWPFGONZKUAH-DENBEROGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.65

logP 3.4533

PSA 46.37

MR 121.43

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 85.60593

PM7_Total_Energy_ev -4617.07327

PM7_Electronic_Energy_ev -39650.5926

PM7_Dipole_Debye 18.78489

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.485

PM7_LUMO_Energy_ev -3.834

PM7_COSMO_Area_square_ang 419.77

PM7_COSMO_Volue_cubic_ang 494.14

PM7_Electron_Affinity_ev 3.834

PM7_Ionization_Energy_ev 10.485

PM7_Energy_Gap_ev 6.651

PM7_Global_Hardness_ev 3.3255

PM7_Global_Softness_ev 0.30070666065253343

PM7_Chemical_Potential_ev -7.1595

PM7_Electronigativity_ev 7.1595

PM7_Back_Donation_Energy_ev -0.831375

PM7_Electrophilicity_ev 7.706877198917456

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

SMILES c1ccc(cc1)C[NH+]2CCN(CC2)C3CCC(CC3)(c4ccc5c(c4)OCO5)O

Canonical_SMILES O[C@@]1(CC[C@@H](CC1)N1CC[N@H+](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/p+1/fC24H31N2O3/h25H/q+1

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/p+1/t21-,24+

AuxInfo 1/1/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)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/rC:-2.1995,5.1534,0;-1.2156,5.3318,0;-2.5425,4.214,0;.4536,-6.0405,0;-.5679,4.563,0;-1.8949,3.4452,0;.461,-7.0461,0;-1.2827,-6.043,0;-.4182,-5.5389,0;-.9043,3.6158,0;-.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;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;-.6202,-8.5305,0;-2.0325,-7.718,0;-2.1471,-4.0911,0;-2.5217,5.5358,0;-1.0461,5.8022,0;-3.0349,4.1269,0;.8855,-5.7885,0;-.076,4.6522,0;-2.0664,2.9755,0;.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;.1223,3.1731,0;-.6425,2.5289,0;-2.4681,-3.7077,0;1.1895,1.895,0;

Duplicates CHEMBL100875_p7;CHEMBL317165_m1_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100875_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100875_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100875_p7.sdf

Formula	C₂₄H₃₁N₂O₃
MW	395.52
InChIKey	QWOWPFGONZKUAH-DENBEROGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.65
logP	3.4533
PSA	46.37
MR	121.43
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	85.60593
PM7_Total_Energy_ev	-4617.07327
PM7_Electronic_Energy_ev	-39650.5926
PM7_Dipole_Debye	18.78489
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.485
PM7_LUMO_Energy_ev	-3.834
PM7_COSMO_Area_square_ang	419.77
PM7_COSMO_Volue_cubic_ang	494.14
PM7_Electron_Affinity_ev	3.834
PM7_Ionization_Energy_ev	10.485
PM7_Energy_Gap_ev	6.651
PM7_Global_Hardness_ev	3.3255
PM7_Global_Softness_ev	0.30070666065253343
PM7_Chemical_Potential_ev	-7.1595
PM7_Electronigativity_ev	7.1595
PM7_Back_Donation_Energy_ev	-0.831375
PM7_Electrophilicity_ev	7.706877198917456
OPENEYE_Name	1-(1,3-benzodioxol-5-yl)-4-(4-benzylpiperazin-4-ium-1-yl)cyclohexanol
SMILES	c1ccc(cc1)C[NH+]2CCN(CC2)C3CCC(CC3)(c4ccc5c(c4)OCO5)O
Canonical_SMILES	O[C@@]1(CC[C@@H](CC1)N1CC[N@H+](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/p+1/fC24H31N2O3/h25H/q+1
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/p+1/t21-,24+
AuxInfo	1/1/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)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/rC:-2.1995,5.1534,0;-1.2156,5.3318,0;-2.5425,4.214,0;.4536,-6.0405,0;-.5679,4.563,0;-1.8949,3.4452,0;.461,-7.0461,0;-1.2827,-6.043,0;-.4182,-5.5389,0;-.9043,3.6158,0;-.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;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;-.6202,-8.5305,0;-2.0325,-7.718,0;-2.1471,-4.0911,0;-2.5217,5.5358,0;-1.0461,5.8022,0;-3.0349,4.1269,0;.8855,-5.7885,0;-.076,4.6522,0;-2.0664,2.9755,0;.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;.1223,3.1731,0;-.6425,2.5289,0;-2.4681,-3.7077,0;1.1895,1.895,0;
Duplicates	CHEMBL100875_p7;CHEMBL317165_m1_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100875_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100875_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100875_p7.sdf