CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195888_p7 (2538629)

Formula C₃₁H₃₄N₅O₃

MW 524.64

InChIKey MOPGLVUDBLCPTB-RVBPOWAMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 73

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 78

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.22

logP 5.4067

PSA 89.49

MR 157.294

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 169.92585

PM7_Total_Energy_ev -6074.59868

PM7_Electronic_Energy_ev -57291.78122

PM7_Dipole_Debye 29.68266

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.975

PM7_LUMO_Energy_ev -4.019

PM7_COSMO_Area_square_ang 544.26

PM7_COSMO_Volue_cubic_ang 642.88

PM7_Electron_Affinity_ev 4.019

PM7_Ionization_Energy_ev 9.975

PM7_Energy_Gap_ev 5.956

PM7_Global_Hardness_ev 2.978

PM7_Global_Softness_ev 0.33579583613163194

PM7_Chemical_Potential_ev -6.997

PM7_Electronigativity_ev 6.997

PM7_Back_Donation_Energy_ev -0.7445

PM7_Electrophilicity_ev 8.219947783747482

OPENEYE_Name 4-[[3-[2-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1~{H}-pyrazol-3-yl]-3~{H}-benzimidazol-5-yl]phenyl]methyl]morpholin-4-ium

SMILES c1cc(cc(c1)C[NH+]2CCOCC2)c3ccc4c(c3)[nH]c(n4)c5cc([nH]n5)CCc6cc(cc(c6)OC)OC

Canonical_SMILES COc1cc(CCc2[nH]nc(c2)c2nc3c([nH]2)cc(cc3)c2cccc(c2)C[NH+]2CCOCC2)cc(c1)OC

InChI 1/C31H33N5O3/c1-37-26-15-21(16-27(19-26)38-2)6-8-25-18-30(35-34-25)31-32-28-9-7-24(17-29(28)33-31)23-5-3-4-22(14-23)20-36-10-12-39-13-11-36/h3-5,7,9,14-19H,6,8,10-13,20H2,1-2H3,(H,32,33)(H,34,35)/p+1/fC31H34N5O3/h33-34,36H/q+1

InChI_3D 1S/C31H33N5O3/c1-37-26-15-21(16-27(19-26)38-2)6-8-25-18-30(35-34-25)31-32-28-9-7-24(17-29(28)33-31)23-5-3-4-22(14-23)20-36-10-12-39-13-11-36/h3-5,7,9,14-19H,6,8,10-13,20H2,1-2H3,(H,32,33)(H,34,35)/p+1

AuxInfo 1/1/N:27,28,1,4,2,29,3,31,5,23,24,25,26,6,8,9,7,11,10,30,15,14,12,13,21,18,19,16,17,20,22,32,34,35,33,36,38,39,37/E:(1,2)(10,11)(12,13)(15,16)(26,27)(37,38)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;;;;s2d6;s3d7s12;d4s6;d8s9;s5;s7d16;s8d10;d9s10;s11;d11;s20;;;s23;s24;;;s15;s14;s21s29;s16d22;d20;s17s22;s21s33;s23s24s30;s25s26;s18s27;s19s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s34;s35;s36;/rC:-2.6025,1.4957,0;-1.7328,1.002,0;;-2.6068,2.5009,0;.868,-.4979,0;-.8719,2.5085,0;.868,1.5137,0;8.1434,-2.761,0;9.1675,-1.3604,0;9.8685,-2.9475,0;4.8711,-.3085,0;-.8675,1.5033,0;0,1.0058,0;-1.7416,3.0124,0;8.248,-1.7664,0;1.736,-.0013,0;1.736,1.0058,0;8.9489,-3.3536,0;9.9824,-1.9488,0;4.2858,.5023,0;5.8237,.0007,0;3.2858,.5022,0;-2.1033,6.6992,0;-.7683,5.5911,0;-1.4613,7.4727,0;-.1263,6.3646,0;9.6464,-4.939,0;11.7044,-2.1351,0;7.4399,-1.1774,0;-1.7459,4.0124,0;6.6318,-.5884,0;2.6938,-.3126,0;4.8713,1.3134,0;2.6938,1.3168,0;5.8265,1.0023,0;-1.7536,5.7624,0;-.4695,7.3093,0;8.84,-4.3476,0;10.8972,-1.5448,0;-3.034,1.2432,0;-1.7306,.502,0;-.4327,-.2506,0;-3.0417,2.7477,0;.8677,-.9979,0;-.4392,2.7591,0;.868,2.0137,0;7.686,-2.963,0;9.2198,-.8631,0;10.2712,-3.2438,0;4.7158,-.7837,0;-2.5345,6.4461,0;-2.4271,7.0802,0;-.3342,5.343,0;-.9377,5.1207,0;-1.8961,7.7195,0;-1.2947,7.9441,0;.3064,6.6152,0;.1964,5.9826,0;9.9421,-4.5358,0;9.3507,-5.3422,0;10.0496,-5.2347,0;11.9996,-1.7314,0;11.4093,-2.5387,0;12.1081,-2.4302,0;7.1454,-1.5814,0;7.7344,-.7733,0;-2.2459,4.0102,0;-1.2459,4.0146,0;6.9263,-.1843,0;6.3373,-.9924,0;2.8483,1.7923,0;6.2315,1.2954,0;-2.2454,5.6724,0;

Duplicates CHEMBL5195888_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195888_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195888_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195888_p7.sdf

Formula	C₃₁H₃₄N₅O₃
MW	524.64
InChIKey	MOPGLVUDBLCPTB-RVBPOWAMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	73
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	78
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.22
logP	5.4067
PSA	89.49
MR	157.294
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	169.92585
PM7_Total_Energy_ev	-6074.59868
PM7_Electronic_Energy_ev	-57291.78122
PM7_Dipole_Debye	29.68266
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.975
PM7_LUMO_Energy_ev	-4.019
PM7_COSMO_Area_square_ang	544.26
PM7_COSMO_Volue_cubic_ang	642.88
PM7_Electron_Affinity_ev	4.019
PM7_Ionization_Energy_ev	9.975
PM7_Energy_Gap_ev	5.956
PM7_Global_Hardness_ev	2.978
PM7_Global_Softness_ev	0.33579583613163194
PM7_Chemical_Potential_ev	-6.997
PM7_Electronigativity_ev	6.997
PM7_Back_Donation_Energy_ev	-0.7445
PM7_Electrophilicity_ev	8.219947783747482
OPENEYE_Name	4-[[3-[2-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1~{H}-pyrazol-3-yl]-3~{H}-benzimidazol-5-yl]phenyl]methyl]morpholin-4-ium
SMILES	c1cc(cc(c1)C[NH+]2CCOCC2)c3ccc4c(c3)[nH]c(n4)c5cc([nH]n5)CCc6cc(cc(c6)OC)OC
Canonical_SMILES	COc1cc(CCc2[nH]nc(c2)c2nc3c([nH]2)cc(cc3)c2cccc(c2)C[NH+]2CCOCC2)cc(c1)OC
InChI	1/C31H33N5O3/c1-37-26-15-21(16-27(19-26)38-2)6-8-25-18-30(35-34-25)31-32-28-9-7-24(17-29(28)33-31)23-5-3-4-22(14-23)20-36-10-12-39-13-11-36/h3-5,7,9,14-19H,6,8,10-13,20H2,1-2H3,(H,32,33)(H,34,35)/p+1/fC31H34N5O3/h33-34,36H/q+1
InChI_3D	1S/C31H33N5O3/c1-37-26-15-21(16-27(19-26)38-2)6-8-25-18-30(35-34-25)31-32-28-9-7-24(17-29(28)33-31)23-5-3-4-22(14-23)20-36-10-12-39-13-11-36/h3-5,7,9,14-19H,6,8,10-13,20H2,1-2H3,(H,32,33)(H,34,35)/p+1
AuxInfo	1/1/N:27,28,1,4,2,29,3,31,5,23,24,25,26,6,8,9,7,11,10,30,15,14,12,13,21,18,19,16,17,20,22,32,34,35,33,36,38,39,37/E:(1,2)(10,11)(12,13)(15,16)(26,27)(37,38)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;;;;s2d6;s3d7s12;d4s6;d8s9;s5;s7d16;s8d10;d9s10;s11;d11;s20;;;s23;s24;;;s15;s14;s21s29;s16d22;d20;s17s22;s21s33;s23s24s30;s25s26;s18s27;s19s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s34;s35;s36;/rC:-2.6025,1.4957,0;-1.7328,1.002,0;;-2.6068,2.5009,0;.868,-.4979,0;-.8719,2.5085,0;.868,1.5137,0;8.1434,-2.761,0;9.1675,-1.3604,0;9.8685,-2.9475,0;4.8711,-.3085,0;-.8675,1.5033,0;0,1.0058,0;-1.7416,3.0124,0;8.248,-1.7664,0;1.736,-.0013,0;1.736,1.0058,0;8.9489,-3.3536,0;9.9824,-1.9488,0;4.2858,.5023,0;5.8237,.0007,0;3.2858,.5022,0;-2.1033,6.6992,0;-.7683,5.5911,0;-1.4613,7.4727,0;-.1263,6.3646,0;9.6464,-4.939,0;11.7044,-2.1351,0;7.4399,-1.1774,0;-1.7459,4.0124,0;6.6318,-.5884,0;2.6938,-.3126,0;4.8713,1.3134,0;2.6938,1.3168,0;5.8265,1.0023,0;-1.7536,5.7624,0;-.4695,7.3093,0;8.84,-4.3476,0;10.8972,-1.5448,0;-3.034,1.2432,0;-1.7306,.502,0;-.4327,-.2506,0;-3.0417,2.7477,0;.8677,-.9979,0;-.4392,2.7591,0;.868,2.0137,0;7.686,-2.963,0;9.2198,-.8631,0;10.2712,-3.2438,0;4.7158,-.7837,0;-2.5345,6.4461,0;-2.4271,7.0802,0;-.3342,5.343,0;-.9377,5.1207,0;-1.8961,7.7195,0;-1.2947,7.9441,0;.3064,6.6152,0;.1964,5.9826,0;9.9421,-4.5358,0;9.3507,-5.3422,0;10.0496,-5.2347,0;11.9996,-1.7314,0;11.4093,-2.5387,0;12.1081,-2.4302,0;7.1454,-1.5814,0;7.7344,-.7733,0;-2.2459,4.0102,0;-1.2459,4.0146,0;6.9263,-.1843,0;6.3373,-.9924,0;2.8483,1.7923,0;6.2315,1.2954,0;-2.2454,5.6724,0;
Duplicates	CHEMBL5195888_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195888_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195888_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195888_p7.sdf