CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101594_p0 (1695)

Formula C₂₄H₃₃N₃O₂

MW 395.54

InChIKey FJBQKVZNXMHQFT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.84

logP 4.0996

PSA 60.52

MR 123.834

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.48334

PM7_Total_Energy_ev -4541.83144

PM7_Electronic_Energy_ev -41428.94523

PM7_Dipole_Debye 3.73125

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.265

PM7_LUMO_Energy_ev -0.245

PM7_COSMO_Area_square_ang 422.25

PM7_COSMO_Volue_cubic_ang 514.7

PM7_Electron_Affinity_ev 0.245

PM7_Ionization_Energy_ev 8.265

PM7_Energy_Gap_ev 8.02

PM7_Global_Hardness_ev 4.01

PM7_Global_Softness_ev 0.24937655860349128

PM7_Chemical_Potential_ev -4.255

PM7_Electronigativity_ev 4.255

PM7_Back_Donation_Energy_ev -1.0025

PM7_Electrophilicity_ev 2.2574844139650874

OPENEYE_Name (2~{S})-1-(9~{H}-carbazol-4-yloxy)-3-[(1-isopropyl-4-piperidyl)methylamino]propan-2-ol

SMILES c1ccc2c(c1)c3c([nH]2)cccc3OCC(CNCC4CCN(CC4)C(C)C)O

Canonical_SMILES O[C@H](COc1cccc2c1c1ccccc1[nH]2)CNCC1CCN(CC1)C(C)C

InChI 1/C24H33N3O2/c1-17(2)27-12-10-18(11-13-27)14-25-15-19(28)16-29-23-9-5-8-22-24(23)20-6-3-4-7-21(20)26-22/h3-9,17-19,25-26,28H,10-16H2,1-2H3

InChI_3D 1S/C24H33N3O2/c1-17(2)27-12-10-18(11-13-27)14-25-15-19(28)16-29-23-9-5-8-22-24(23)20-6-3-4-7-21(20)26-22/h3-9,17-19,25-26,28H,10-16H2,1-2H3/t19-/m0/s1

AuxInfo 1/0/N:18,19,1,2,3,4,5,6,7,13,14,15,16,20,21,22,23,17,24,8,10,11,12,9,27,25,26,28,29/E:(1,2)(10,11)(12,13)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;s8;d5s8;s6d9;d7s9;;;s13;s14;s13s14;;;s17;;;s18s19;s21s22;s10s11;s15s16s23;s20s21;s24;s12s22;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s27;s28;/rC:.3065,-.9587,0;;4.9434,-.0258,0;1.2916,-1.175,0;.6786,.7423,0;4.2719,.7349,0;4.6229,-.9863,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;3.631,-1.1862,0;9.5082,-4.0591,0;8.6811,-5.5843,0;10.3918,-4.5383,0;9.5647,-6.0635,0;8.6573,-4.5845,0;11.4861,-7.2563,0;12.4396,-5.4982,0;6.9423,-4.9326,0;5.3,-4.3822,0;3.9755,-2.8836,0;11.9629,-6.3772,0;4.6377,-3.6329,0;2.4666,1.122,0;10.4246,-5.543,0;5.9623,-5.1315,0;3.8885,-4.2952,0;3.3132,-2.1344,0;-.0302,-1.3284,0;-.4884,.107,0;5.4334,.0738,0;1.4445,-1.651,0;.527,1.2188,0;4.4295,1.2094,0;4.954,-1.3609,0;9.176,-3.6855,0;9.8189,-3.6674,0;8.5222,-6.0584,0;8.1867,-5.5097,0;10.5493,-4.0638,0;10.8867,-4.6101,0;9.8947,-6.4391,0;9.2529,-6.4543,0;8.4734,-4.1196,0;11.9257,-7.4947,0;11.0466,-7.0179,0;11.2478,-7.6958,0;12.0001,-5.2598,0;12.8791,-5.7366,0;12.678,-5.0587,0;6.8428,-4.4426,0;7.0417,-5.4226,0;4.9254,-4.7133,0;5.6746,-4.0511,0;3.6009,-3.2148,0;4.3501,-2.5525,0;12.4024,-6.6156,0;5.0124,-3.3018,0;2.4659,1.622,0;5.8034,-5.6056,0;3.9879,-4.7852,0;

Duplicates CHEMBL101594_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101594_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101594_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101594_p0.sdf

Formula	C₂₄H₃₃N₃O₂
MW	395.54
InChIKey	FJBQKVZNXMHQFT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.84
logP	4.0996
PSA	60.52
MR	123.834
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.48334
PM7_Total_Energy_ev	-4541.83144
PM7_Electronic_Energy_ev	-41428.94523
PM7_Dipole_Debye	3.73125
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.265
PM7_LUMO_Energy_ev	-0.245
PM7_COSMO_Area_square_ang	422.25
PM7_COSMO_Volue_cubic_ang	514.7
PM7_Electron_Affinity_ev	0.245
PM7_Ionization_Energy_ev	8.265
PM7_Energy_Gap_ev	8.02
PM7_Global_Hardness_ev	4.01
PM7_Global_Softness_ev	0.24937655860349128
PM7_Chemical_Potential_ev	-4.255
PM7_Electronigativity_ev	4.255
PM7_Back_Donation_Energy_ev	-1.0025
PM7_Electrophilicity_ev	2.2574844139650874
OPENEYE_Name	(2~{S})-1-(9~{H}-carbazol-4-yloxy)-3-[(1-isopropyl-4-piperidyl)methylamino]propan-2-ol
SMILES	c1ccc2c(c1)c3c([nH]2)cccc3OCC(CNCC4CCN(CC4)C(C)C)O
Canonical_SMILES	O[C@H](COc1cccc2c1c1ccccc1[nH]2)CNCC1CCN(CC1)C(C)C
InChI	1/C24H33N3O2/c1-17(2)27-12-10-18(11-13-27)14-25-15-19(28)16-29-23-9-5-8-22-24(23)20-6-3-4-7-21(20)26-22/h3-9,17-19,25-26,28H,10-16H2,1-2H3
InChI_3D	1S/C24H33N3O2/c1-17(2)27-12-10-18(11-13-27)14-25-15-19(28)16-29-23-9-5-8-22-24(23)20-6-3-4-7-21(20)26-22/h3-9,17-19,25-26,28H,10-16H2,1-2H3/t19-/m0/s1
AuxInfo	1/0/N:18,19,1,2,3,4,5,6,7,13,14,15,16,20,21,22,23,17,24,8,10,11,12,9,27,25,26,28,29/E:(1,2)(10,11)(12,13)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;s8;d5s8;s6d9;d7s9;;;s13;s14;s13s14;;;s17;;;s18s19;s21s22;s10s11;s15s16s23;s20s21;s24;s12s22;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s27;s28;/rC:.3065,-.9587,0;;4.9434,-.0258,0;1.2916,-1.175,0;.6786,.7423,0;4.2719,.7349,0;4.6229,-.9863,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;3.631,-1.1862,0;9.5082,-4.0591,0;8.6811,-5.5843,0;10.3918,-4.5383,0;9.5647,-6.0635,0;8.6573,-4.5845,0;11.4861,-7.2563,0;12.4396,-5.4982,0;6.9423,-4.9326,0;5.3,-4.3822,0;3.9755,-2.8836,0;11.9629,-6.3772,0;4.6377,-3.6329,0;2.4666,1.122,0;10.4246,-5.543,0;5.9623,-5.1315,0;3.8885,-4.2952,0;3.3132,-2.1344,0;-.0302,-1.3284,0;-.4884,.107,0;5.4334,.0738,0;1.4445,-1.651,0;.527,1.2188,0;4.4295,1.2094,0;4.954,-1.3609,0;9.176,-3.6855,0;9.8189,-3.6674,0;8.5222,-6.0584,0;8.1867,-5.5097,0;10.5493,-4.0638,0;10.8867,-4.6101,0;9.8947,-6.4391,0;9.2529,-6.4543,0;8.4734,-4.1196,0;11.9257,-7.4947,0;11.0466,-7.0179,0;11.2478,-7.6958,0;12.0001,-5.2598,0;12.8791,-5.7366,0;12.678,-5.0587,0;6.8428,-4.4426,0;7.0417,-5.4226,0;4.9254,-4.7133,0;5.6746,-4.0511,0;3.6009,-3.2148,0;4.3501,-2.5525,0;12.4024,-6.6156,0;5.0124,-3.3018,0;2.4659,1.622,0;5.8034,-5.6056,0;3.9879,-4.7852,0;
Duplicates	CHEMBL101594_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101594_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101594_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101594_p0.sdf