CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192984_p7 (2535437)

Formula C₂₃H₃₁N₄O

MW 379.52

InChIKey YMCRZNLISMOPNW-MITVDPPWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.45

logP 2.8574

PSA 57.76

MR 120.359

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 178.01194

PM7_Total_Energy_ev -4276.11713

PM7_Electronic_Energy_ev -36135.78344

PM7_Dipole_Debye 37.95383

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.775

PM7_LUMO_Energy_ev -4.034

PM7_COSMO_Area_square_ang 432.68

PM7_COSMO_Volue_cubic_ang 485.4

PM7_Electron_Affinity_ev 4.034

PM7_Ionization_Energy_ev 9.775

PM7_Energy_Gap_ev 5.741

PM7_Global_Hardness_ev 2.8705

PM7_Global_Softness_ev 0.34837136387388956

PM7_Chemical_Potential_ev -6.9045

PM7_Electronigativity_ev 6.9045

PM7_Back_Donation_Energy_ev -0.717625

PM7_Electrophilicity_ev 8.303800775126284

OPENEYE_Name 2-[4-[2-(5-methoxy-3-pyridyl)-3-methyl-1~{H}-indol-5-yl]-1-piperidyl]ethyl-methyl-ammonium

SMILES c1cc2c(cc1C3CCN(CC3)CC[NH2+]C)c(c([nH]2)c4cc(cnc4)OC)C

Canonical_SMILES C[NH2+]CCN1CCC(CC1)c1ccc2c(c1)c(C)c([nH]2)c1cncc(c1)OC

InChI 1/C23H30N4O/c1-16-21-13-18(17-6-9-27(10-7-17)11-8-24-2)4-5-22(21)26-23(16)19-12-20(28-3)15-25-14-19/h4-5,12-15,17,24,26H,6-11H2,1-3H3/p+1/fC23H31N4O/h24H/q+1

InChI_3D 1S/C23H30N4O/c1-16-21-13-18(17-6-9-27(10-7-17)11-8-24-2)4-5-22(21)26-23(16)19-12-20(28-3)15-25-14-19/h4-5,12-15,17,24,26H,6-11H2,1-3H3/p+1

AuxInfo 1/1/N:19,20,21,1,2,14,15,23,16,17,22,4,3,5,6,10,18,9,8,12,7,11,13,27,24,25,26,28/E:(6,7)(9,10)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s3;d4s5;s1d3;s7;s2d7;s4d6;s8d10;;;s14;s15;s9s14s15;s10;;;;s22;d5s6;s11s13;s16s17s22;s20s23;s12s21;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s25;s27;s27;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;4.7871,-.3629,0;4.7896,1.3722,0;6.291,.5026,0;1.736,-.0012,0;4.2858,.5024,0;;2.6938,-.3125,0;1.736,1.0058,0;5.7871,-.3672,0;3.2858,.5023,0;-2.153,-1.6467,0;-1.8558,.0627,0;-3.1434,-1.4745,0;-2.8462,.2349,0;-1.5143,-.8772,0;3.0028,-1.2636,0;-7.4359,.1522,0;7.2847,-1.2375,0;-4.4802,-.3616,0;-5.4654,-.1903,0;5.7947,1.3767,0;2.6938,1.3169,0;-3.495,-.5329,0;-6.4506,-.0191,0;6.2847,-1.2347,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;4.5365,-.7956,0;4.5389,1.8048,0;6.791,.5004,0;-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;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1573,-1.7391,0;-7.5215,-.3404,0;-7.3502,.6448,0;-7.9285,.2379,0;7.2861,-.7375,0;7.2833,-1.7375,0;7.7847,-1.2389,0;-4.3946,.131,0;-4.5658,-.8542,0;-5.5511,-.6829,0;-5.3798,.3023,0;2.8483,1.7924,0;-6.365,.4736,0;-6.5363,-.5117,0;

Duplicates CHEMBL5192984_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192984_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192984_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192984_p7.sdf

Formula	C₂₃H₃₁N₄O
MW	379.52
InChIKey	YMCRZNLISMOPNW-MITVDPPWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.45
logP	2.8574
PSA	57.76
MR	120.359
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	178.01194
PM7_Total_Energy_ev	-4276.11713
PM7_Electronic_Energy_ev	-36135.78344
PM7_Dipole_Debye	37.95383
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.775
PM7_LUMO_Energy_ev	-4.034
PM7_COSMO_Area_square_ang	432.68
PM7_COSMO_Volue_cubic_ang	485.4
PM7_Electron_Affinity_ev	4.034
PM7_Ionization_Energy_ev	9.775
PM7_Energy_Gap_ev	5.741
PM7_Global_Hardness_ev	2.8705
PM7_Global_Softness_ev	0.34837136387388956
PM7_Chemical_Potential_ev	-6.9045
PM7_Electronigativity_ev	6.9045
PM7_Back_Donation_Energy_ev	-0.717625
PM7_Electrophilicity_ev	8.303800775126284
OPENEYE_Name	2-[4-[2-(5-methoxy-3-pyridyl)-3-methyl-1~{H}-indol-5-yl]-1-piperidyl]ethyl-methyl-ammonium
SMILES	c1cc2c(cc1C3CCN(CC3)CC[NH2+]C)c(c([nH]2)c4cc(cnc4)OC)C
Canonical_SMILES	C[NH2+]CCN1CCC(CC1)c1ccc2c(c1)c(C)c([nH]2)c1cncc(c1)OC
InChI	1/C23H30N4O/c1-16-21-13-18(17-6-9-27(10-7-17)11-8-24-2)4-5-22(21)26-23(16)19-12-20(28-3)15-25-14-19/h4-5,12-15,17,24,26H,6-11H2,1-3H3/p+1/fC23H31N4O/h24H/q+1
InChI_3D	1S/C23H30N4O/c1-16-21-13-18(17-6-9-27(10-7-17)11-8-24-2)4-5-22(21)26-23(16)19-12-20(28-3)15-25-14-19/h4-5,12-15,17,24,26H,6-11H2,1-3H3/p+1
AuxInfo	1/1/N:19,20,21,1,2,14,15,23,16,17,22,4,3,5,6,10,18,9,8,12,7,11,13,27,24,25,26,28/E:(6,7)(9,10)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s3;d4s5;s1d3;s7;s2d7;s4d6;s8d10;;;s14;s15;s9s14s15;s10;;;;s22;d5s6;s11s13;s16s17s22;s20s23;s12s21;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s25;s27;s27;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;4.7871,-.3629,0;4.7896,1.3722,0;6.291,.5026,0;1.736,-.0012,0;4.2858,.5024,0;;2.6938,-.3125,0;1.736,1.0058,0;5.7871,-.3672,0;3.2858,.5023,0;-2.153,-1.6467,0;-1.8558,.0627,0;-3.1434,-1.4745,0;-2.8462,.2349,0;-1.5143,-.8772,0;3.0028,-1.2636,0;-7.4359,.1522,0;7.2847,-1.2375,0;-4.4802,-.3616,0;-5.4654,-.1903,0;5.7947,1.3767,0;2.6938,1.3169,0;-3.495,-.5329,0;-6.4506,-.0191,0;6.2847,-1.2347,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;4.5365,-.7956,0;4.5389,1.8048,0;6.791,.5004,0;-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;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1573,-1.7391,0;-7.5215,-.3404,0;-7.3502,.6448,0;-7.9285,.2379,0;7.2861,-.7375,0;7.2833,-1.7375,0;7.7847,-1.2389,0;-4.3946,.131,0;-4.5658,-.8542,0;-5.5511,-.6829,0;-5.3798,.3023,0;2.8483,1.7924,0;-6.365,.4736,0;-6.5363,-.5117,0;
Duplicates	CHEMBL5192984_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192984_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192984_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192984_p7.sdf