CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197502_p7 (2540374)

Formula C₂₃H₃₁N₄O

MW 379.52

InChIKey LBVDTAALQWYENW-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 3.63

logP 2.8574

PSA 57.76

MR 120.359

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 175.43163

PM7_Total_Energy_ev -4276.21058

PM7_Electronic_Energy_ev -36502.07979

PM7_Dipole_Debye 37.29567

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.705

PM7_LUMO_Energy_ev -4.043

PM7_COSMO_Area_square_ang 428.38

PM7_COSMO_Volue_cubic_ang 484.89

PM7_Electron_Affinity_ev 4.043

PM7_Ionization_Energy_ev 9.705

PM7_Energy_Gap_ev 5.662

PM7_Global_Hardness_ev 2.831

PM7_Global_Softness_ev 0.35323207347227126

PM7_Chemical_Potential_ev -6.874

PM7_Electronigativity_ev 6.874

PM7_Back_Donation_Energy_ev -0.70775

PM7_Electrophilicity_ev 8.345439067467327

OPENEYE_Name 2-[4-[2-(6-methoxy-2-pyridyl)-3-methyl-1~{H}-indol-5-yl]-1-piperidyl]ethyl-methyl-ammonium

SMILES c1cc(nc(c1)OC)c2c(c3cc(ccc3[nH]2)C4CCN(CC4)CC[NH2+]C)C

Canonical_SMILES C[NH2+]CCN1CCC(CC1)c1ccc2c(c1)c(C)c([nH]2)c1cccc(n1)OC

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

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

AuxInfo 1/1/N:19,20,21,1,4,5,2,3,14,15,23,16,17,22,6,9,18,8,7,10,11,13,12,27,24,25,26,28/E:(9,10)(12,13)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s6;s2d6;s7;s3d7;s4;d9s11;d5;;;s14;s15;s8s14s15;s9;;;;s22;d11s13;s10s12;s16s17s22;s20s23;s13s21;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:5.7858,1.3745,0;0,1.0058,0;.868,1.5138,0;4.7858,1.3744,0;6.2909,.5114,0;.868,-.4978,0;1.736,-.0012,0;;2.6938,-.3125,0;1.736,1.0058,0;4.2858,.5024,0;3.2858,.5023,0;5.791,-.3606,0;-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;5.8013,-2.0926,0;-4.4802,-.3616,0;-5.4654,-.1903,0;4.7859,-.3696,0;2.6938,1.3169,0;-3.495,-.5329,0;-6.4506,-.0191,0;6.2961,-1.2236,0;6.0345,1.8083,0;-.4337,1.2545,0;.868,2.0138,0;4.5351,1.807,0;6.7909,.5136,0;.8677,-.9978,0;-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;5.3668,-1.8452,0;6.2358,-2.3401,0;5.5539,-2.5271,0;-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 CHEMBL5197502_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197502_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197502_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197502_p7.sdf

Formula	C₂₃H₃₁N₄O
MW	379.52
InChIKey	LBVDTAALQWYENW-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	3.63
logP	2.8574
PSA	57.76
MR	120.359
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	175.43163
PM7_Total_Energy_ev	-4276.21058
PM7_Electronic_Energy_ev	-36502.07979
PM7_Dipole_Debye	37.29567
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.705
PM7_LUMO_Energy_ev	-4.043
PM7_COSMO_Area_square_ang	428.38
PM7_COSMO_Volue_cubic_ang	484.89
PM7_Electron_Affinity_ev	4.043
PM7_Ionization_Energy_ev	9.705
PM7_Energy_Gap_ev	5.662
PM7_Global_Hardness_ev	2.831
PM7_Global_Softness_ev	0.35323207347227126
PM7_Chemical_Potential_ev	-6.874
PM7_Electronigativity_ev	6.874
PM7_Back_Donation_Energy_ev	-0.70775
PM7_Electrophilicity_ev	8.345439067467327
OPENEYE_Name	2-[4-[2-(6-methoxy-2-pyridyl)-3-methyl-1~{H}-indol-5-yl]-1-piperidyl]ethyl-methyl-ammonium
SMILES	c1cc(nc(c1)OC)c2c(c3cc(ccc3[nH]2)C4CCN(CC4)CC[NH2+]C)C
Canonical_SMILES	C[NH2+]CCN1CCC(CC1)c1ccc2c(c1)c(C)c([nH]2)c1cccc(n1)OC
InChI	1/C23H30N4O/c1-16-19-15-18(17-9-12-27(13-10-17)14-11-24-2)7-8-20(19)26-23(16)21-5-4-6-22(25-21)28-3/h4-8,15,17,24,26H,9-14H2,1-3H3/p+1/fC23H31N4O/h24H/q+1
InChI_3D	1S/C23H30N4O/c1-16-19-15-18(17-9-12-27(13-10-17)14-11-24-2)7-8-20(19)26-23(16)21-5-4-6-22(25-21)28-3/h4-8,15,17,24,26H,9-14H2,1-3H3/p+1
AuxInfo	1/1/N:19,20,21,1,4,5,2,3,14,15,23,16,17,22,6,9,18,8,7,10,11,13,12,27,24,25,26,28/E:(9,10)(12,13)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s6;s2d6;s7;s3d7;s4;d9s11;d5;;;s14;s15;s8s14s15;s9;;;;s22;d11s13;s10s12;s16s17s22;s20s23;s13s21;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:5.7858,1.3745,0;0,1.0058,0;.868,1.5138,0;4.7858,1.3744,0;6.2909,.5114,0;.868,-.4978,0;1.736,-.0012,0;;2.6938,-.3125,0;1.736,1.0058,0;4.2858,.5024,0;3.2858,.5023,0;5.791,-.3606,0;-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;5.8013,-2.0926,0;-4.4802,-.3616,0;-5.4654,-.1903,0;4.7859,-.3696,0;2.6938,1.3169,0;-3.495,-.5329,0;-6.4506,-.0191,0;6.2961,-1.2236,0;6.0345,1.8083,0;-.4337,1.2545,0;.868,2.0138,0;4.5351,1.807,0;6.7909,.5136,0;.8677,-.9978,0;-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;5.3668,-1.8452,0;6.2358,-2.3401,0;5.5539,-2.5271,0;-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	CHEMBL5197502_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197502_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197502_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197502_p7.sdf