CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196314_p7 (2539081)

Formula C₂₂H₂₈N₃O

MW 350.48

InChIKey MKQLFJCHASSSAH-JPZLXOTGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.15

logP 4.8556

PSA 65.52

MR 111.997

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 151.74272

PM7_Total_Energy_ev -3927.55524

PM7_Electronic_Energy_ev -33580.81742

PM7_Dipole_Debye 26.06504

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.564

PM7_LUMO_Energy_ev -3.611

PM7_COSMO_Area_square_ang 384.84

PM7_COSMO_Volue_cubic_ang 449.98

PM7_Electron_Affinity_ev 3.611

PM7_Ionization_Energy_ev 10.564

PM7_Energy_Gap_ev 6.953

PM7_Global_Hardness_ev 3.4765

PM7_Global_Softness_ev 0.2876456205954264

PM7_Chemical_Potential_ev -7.0875

PM7_Electronigativity_ev 7.0875

PM7_Back_Donation_Energy_ev -0.869125

PM7_Electrophilicity_ev 7.224601790593988

OPENEYE_Name [4-(3-isopropyl-5-piperidin-1-ium-4-yl-1~{H}-indol-2-yl)-2-pyridyl]methanol

SMILES c1cc2c(cc1C3CC[NH2+]CC3)c(c([nH]2)c4ccnc(c4)CO)C(C)C

Canonical_SMILES OCc1nccc(c1)c1[nH]c2c(c1C(C)C)cc(cc2)C1CC[NH2+]CC1

InChI 1/C22H27N3O/c1-14(2)21-19-12-16(15-5-8-23-9-6-15)3-4-20(19)25-22(21)17-7-10-24-18(11-17)13-26/h3-4,7,10-12,14-15,23,25-26H,5-6,8-9,13H2,1-2H3/p+1/fC22H28N3O/h23H/q+1

InChI_3D 1S/C22H27N3O/c1-14(2)21-19-12-16(15-5-8-23-9-6-15)3-4-20(19)25-22(21)17-7-10-24-18(11-17)13-26/h3-4,7,10-12,14-15,23,25-26H,5-6,8-9,13H2,1-2H3/p+1

AuxInfo 1/1/N:19,20,1,2,14,15,3,16,17,6,5,4,21,22,18,9,8,13,7,11,10,12,25,23,24,26/E:(1,2)(5,6)(8,9)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s4;s3d5;s1d4;s7;s2d7;s8d10;s5;;;s14;s15;s9s14s15;;;s13;s10s19s20;s6d13;s11s12;s16s17;s21;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s24;s25;s26;s25;/rC:0,1.0058,0;.868,1.5138,0;4.7832,1.3699,0;.868,-.4978,0;4.7834,-.3651,0;5.7884,1.3699,0;1.736,-.0012,0;4.2858,.5024,0;;2.6938,-.3125,0;1.736,1.0058,0;3.2858,.5023,0;5.7886,-.3651,0;-2.153,-1.6467,0;-1.8558,.0627,0;-3.1434,-1.4745,0;-2.8462,.2349,0;-1.5143,-.8772,0;2.0517,-1.5725,0;3.3117,-2.2146,0;6.286,-1.2325,0;3.0028,-1.2636,0;6.2962,.5025,0;2.6938,1.3169,0;-3.495,-.5329,0;6.7835,-2.1,0;-.4337,1.2545,0;.868,2.0138,0;4.5326,1.8025,0;.8677,-.9978,0;4.5327,-.7978,0;6.0371,1.8037,0;-1.7189,-1.8948,0;-2.3224,-2.1171,0;-1.8566,.5627,0;-1.3635,.1498,0;-3.1412,-1.9745,0;-3.6352,-1.5645,0;-3.2788,.4855,0;-2.6754,.7048,0;-1.1916,-1.2591,0;2.2062,-2.0481,0;1.8972,-1.097,0;1.5762,-1.727,0;3.7873,-2.0602,0;2.8362,-2.3691,0;3.4662,-2.6902,0;6.7198,-.9838,0;5.8523,-1.4813,0;3.4783,-1.1091,0;2.8483,1.7924,0;-3.9269,-.7848,0;7.2835,-2.1014,0;-3.8165,-.15,0;

Duplicates CHEMBL5196314_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196314_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196314_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196314_p7.sdf

Formula	C₂₂H₂₈N₃O
MW	350.48
InChIKey	MKQLFJCHASSSAH-JPZLXOTGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.15
logP	4.8556
PSA	65.52
MR	111.997
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	151.74272
PM7_Total_Energy_ev	-3927.55524
PM7_Electronic_Energy_ev	-33580.81742
PM7_Dipole_Debye	26.06504
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.564
PM7_LUMO_Energy_ev	-3.611
PM7_COSMO_Area_square_ang	384.84
PM7_COSMO_Volue_cubic_ang	449.98
PM7_Electron_Affinity_ev	3.611
PM7_Ionization_Energy_ev	10.564
PM7_Energy_Gap_ev	6.953
PM7_Global_Hardness_ev	3.4765
PM7_Global_Softness_ev	0.2876456205954264
PM7_Chemical_Potential_ev	-7.0875
PM7_Electronigativity_ev	7.0875
PM7_Back_Donation_Energy_ev	-0.869125
PM7_Electrophilicity_ev	7.224601790593988
OPENEYE_Name	[4-(3-isopropyl-5-piperidin-1-ium-4-yl-1~{H}-indol-2-yl)-2-pyridyl]methanol
SMILES	c1cc2c(cc1C3CC[NH2+]CC3)c(c([nH]2)c4ccnc(c4)CO)C(C)C
Canonical_SMILES	OCc1nccc(c1)c1[nH]c2c(c1C(C)C)cc(cc2)C1CC[NH2+]CC1
InChI	1/C22H27N3O/c1-14(2)21-19-12-16(15-5-8-23-9-6-15)3-4-20(19)25-22(21)17-7-10-24-18(11-17)13-26/h3-4,7,10-12,14-15,23,25-26H,5-6,8-9,13H2,1-2H3/p+1/fC22H28N3O/h23H/q+1
InChI_3D	1S/C22H27N3O/c1-14(2)21-19-12-16(15-5-8-23-9-6-15)3-4-20(19)25-22(21)17-7-10-24-18(11-17)13-26/h3-4,7,10-12,14-15,23,25-26H,5-6,8-9,13H2,1-2H3/p+1
AuxInfo	1/1/N:19,20,1,2,14,15,3,16,17,6,5,4,21,22,18,9,8,13,7,11,10,12,25,23,24,26/E:(1,2)(5,6)(8,9)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s4;s3d5;s1d4;s7;s2d7;s8d10;s5;;;s14;s15;s9s14s15;;;s13;s10s19s20;s6d13;s11s12;s16s17;s21;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s24;s25;s26;s25;/rC:0,1.0058,0;.868,1.5138,0;4.7832,1.3699,0;.868,-.4978,0;4.7834,-.3651,0;5.7884,1.3699,0;1.736,-.0012,0;4.2858,.5024,0;;2.6938,-.3125,0;1.736,1.0058,0;3.2858,.5023,0;5.7886,-.3651,0;-2.153,-1.6467,0;-1.8558,.0627,0;-3.1434,-1.4745,0;-2.8462,.2349,0;-1.5143,-.8772,0;2.0517,-1.5725,0;3.3117,-2.2146,0;6.286,-1.2325,0;3.0028,-1.2636,0;6.2962,.5025,0;2.6938,1.3169,0;-3.495,-.5329,0;6.7835,-2.1,0;-.4337,1.2545,0;.868,2.0138,0;4.5326,1.8025,0;.8677,-.9978,0;4.5327,-.7978,0;6.0371,1.8037,0;-1.7189,-1.8948,0;-2.3224,-2.1171,0;-1.8566,.5627,0;-1.3635,.1498,0;-3.1412,-1.9745,0;-3.6352,-1.5645,0;-3.2788,.4855,0;-2.6754,.7048,0;-1.1916,-1.2591,0;2.2062,-2.0481,0;1.8972,-1.097,0;1.5762,-1.727,0;3.7873,-2.0602,0;2.8362,-2.3691,0;3.4662,-2.6902,0;6.7198,-.9838,0;5.8523,-1.4813,0;3.4783,-1.1091,0;2.8483,1.7924,0;-3.9269,-.7848,0;7.2835,-2.1014,0;-3.8165,-.15,0;
Duplicates	CHEMBL5196314_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196314_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196314_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196314_p7.sdf