CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100414_p0 (438)

Formula C₂₇H₃₉N₃O₂

MW 437.62

InChIKey DZVZIRACKZBQCA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 13

Unbranched_Chain 6

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 1

XLogP3 0

XLogP 5.28

logP 5.2715

PSA 60.52

MR 138.255

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.54974

PM7_Total_Energy_ev -4991.58185

PM7_Electronic_Energy_ev -47403.9675

PM7_Dipole_Debye 3.75686

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.274

PM7_LUMO_Energy_ev -0.254

PM7_COSMO_Area_square_ang 486.78

PM7_COSMO_Volue_cubic_ang 580.13

PM7_Electron_Affinity_ev 0.254

PM7_Ionization_Energy_ev 8.274

PM7_Energy_Gap_ev 8.02

PM7_Global_Hardness_ev 4.01

PM7_Global_Softness_ev 0.24937655860349128

PM7_Chemical_Potential_ev -4.264

PM7_Electronigativity_ev 4.264

PM7_Back_Donation_Energy_ev -1.0025

PM7_Electrophilicity_ev 2.2670443890274314

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

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

Canonical_SMILES CCCCCCN1CCC(CC1)CNC[C@@H](COc1cccc2c1c1ccccc1[nH]2)O

InChI 1/C27H39N3O2/c1-2-3-4-7-15-30-16-13-21(14-17-30)18-28-19-22(31)20-32-26-12-8-11-25-27(26)23-9-5-6-10-24(23)29-25/h5-6,8-12,21-22,28-29,31H,2-4,7,13-20H2,1H3

InChI_3D 1S/C27H39N3O2/c1-2-3-4-7-15-30-16-13-21(14-17-30)18-28-19-22(31)20-32-26-12-8-11-25-27(26)23-9-5-6-10-24(23)29-25/h5-6,8-12,21-22,28-29,31H,2-4,7,13-20H2,1H3/t22-/m0/s1

AuxInfo 1/0/N:18,20,21,22,1,2,23,3,4,5,6,7,13,14,24,15,16,19,25,26,17,27,8,10,11,12,9,30,28,29,31,32/E:(13,14)(16,17)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;s8;d5s8;s6d9;d7s9;;;s13;s14;s13s14;;s17;s18;s20;s21;s22;s23;;;s25s26;s10s11;s15s16s24;s19s25;s27;s12s26;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s30;s31;/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;4.4625,-8.5189,0;6.0777,-7.8853,0;4.8295,-9.4546,0;6.4447,-8.8211,0;5.0884,-7.7389,0;8.0134,-15.1962,0;5.6445,-6.0796,0;7.6482,-14.2653,0;7.2831,-13.3343,0;6.9179,-12.4034,0;6.5528,-11.4724,0;6.1876,-10.5415,0;5.3,-4.3822,0;3.9755,-2.8836,0;4.6377,-3.6329,0;2.4666,1.122,0;5.8225,-9.6105,0;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;4.1324,-8.1433,0;4.0355,-8.7791,0;6.5677,-7.7859,0;6.0643,-7.3855,0;4.3392,-9.5527,0;4.8399,-9.9545,0;6.7769,-9.1948,0;6.8709,-8.5596,0;4.6496,-7.4993,0;7.5479,-15.3788,0;8.4789,-15.0136,0;8.196,-15.6617,0;5.1704,-5.9208,0;6.1186,-6.2385,0;8.1137,-14.0827,0;7.1828,-14.4478,0;7.7486,-13.1517,0;6.8176,-13.5169,0;7.3834,-12.2208,0;6.4525,-12.5859,0;7.0183,-11.2899,0;6.0873,-11.655,0;6.6531,-10.3589,0;5.7222,-10.724,0;5.6746,-4.0511,0;4.9254,-4.7133,0;3.6009,-3.2148,0;4.3501,-2.5525,0;5.0124,-3.3018,0;2.4659,1.622,0;6.4523,-5.032,0;3.9879,-4.7852,0;

Duplicates CHEMBL100414_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100414_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100414_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100414_p0.sdf

Formula	C₂₇H₃₉N₃O₂
MW	437.62
InChIKey	DZVZIRACKZBQCA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	13
Unbranched_Chain	6
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	1
XLogP3	0
XLogP	5.28
logP	5.2715
PSA	60.52
MR	138.255
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.54974
PM7_Total_Energy_ev	-4991.58185
PM7_Electronic_Energy_ev	-47403.9675
PM7_Dipole_Debye	3.75686
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.274
PM7_LUMO_Energy_ev	-0.254
PM7_COSMO_Area_square_ang	486.78
PM7_COSMO_Volue_cubic_ang	580.13
PM7_Electron_Affinity_ev	0.254
PM7_Ionization_Energy_ev	8.274
PM7_Energy_Gap_ev	8.02
PM7_Global_Hardness_ev	4.01
PM7_Global_Softness_ev	0.24937655860349128
PM7_Chemical_Potential_ev	-4.264
PM7_Electronigativity_ev	4.264
PM7_Back_Donation_Energy_ev	-1.0025
PM7_Electrophilicity_ev	2.2670443890274314
OPENEYE_Name	(2~{S})-1-(9~{H}-carbazol-4-yloxy)-3-[(1-hexyl-4-piperidyl)methylamino]propan-2-ol
SMILES	c1ccc2c(c1)c3c([nH]2)cccc3OCC(CNCC4CCN(CC4)CCCCCC)O
Canonical_SMILES	CCCCCCN1CCC(CC1)CNC[C@@H](COc1cccc2c1c1ccccc1[nH]2)O
InChI	1/C27H39N3O2/c1-2-3-4-7-15-30-16-13-21(14-17-30)18-28-19-22(31)20-32-26-12-8-11-25-27(26)23-9-5-6-10-24(23)29-25/h5-6,8-12,21-22,28-29,31H,2-4,7,13-20H2,1H3
InChI_3D	1S/C27H39N3O2/c1-2-3-4-7-15-30-16-13-21(14-17-30)18-28-19-22(31)20-32-26-12-8-11-25-27(26)23-9-5-6-10-24(23)29-25/h5-6,8-12,21-22,28-29,31H,2-4,7,13-20H2,1H3/t22-/m0/s1
AuxInfo	1/0/N:18,20,21,22,1,2,23,3,4,5,6,7,13,14,24,15,16,19,25,26,17,27,8,10,11,12,9,30,28,29,31,32/E:(13,14)(16,17)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;s8;d5s8;s6d9;d7s9;;;s13;s14;s13s14;;s17;s18;s20;s21;s22;s23;;;s25s26;s10s11;s15s16s24;s19s25;s27;s12s26;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s30;s31;/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;4.4625,-8.5189,0;6.0777,-7.8853,0;4.8295,-9.4546,0;6.4447,-8.8211,0;5.0884,-7.7389,0;8.0134,-15.1962,0;5.6445,-6.0796,0;7.6482,-14.2653,0;7.2831,-13.3343,0;6.9179,-12.4034,0;6.5528,-11.4724,0;6.1876,-10.5415,0;5.3,-4.3822,0;3.9755,-2.8836,0;4.6377,-3.6329,0;2.4666,1.122,0;5.8225,-9.6105,0;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;4.1324,-8.1433,0;4.0355,-8.7791,0;6.5677,-7.7859,0;6.0643,-7.3855,0;4.3392,-9.5527,0;4.8399,-9.9545,0;6.7769,-9.1948,0;6.8709,-8.5596,0;4.6496,-7.4993,0;7.5479,-15.3788,0;8.4789,-15.0136,0;8.196,-15.6617,0;5.1704,-5.9208,0;6.1186,-6.2385,0;8.1137,-14.0827,0;7.1828,-14.4478,0;7.7486,-13.1517,0;6.8176,-13.5169,0;7.3834,-12.2208,0;6.4525,-12.5859,0;7.0183,-11.2899,0;6.0873,-11.655,0;6.6531,-10.3589,0;5.7222,-10.724,0;5.6746,-4.0511,0;4.9254,-4.7133,0;3.6009,-3.2148,0;4.3501,-2.5525,0;5.0124,-3.3018,0;2.4659,1.622,0;6.4523,-5.032,0;3.9879,-4.7852,0;
Duplicates	CHEMBL100414_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100414_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100414_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100414_p0.sdf