CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188840_p7 (2530846)

Formula C₃₃H₃₈N₅O₂

MW 536.7

InChIKey PCDYNIONTJOMGL-UPQXBDFINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 78

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 82

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.55

logP 6.53848

PSA 75.59

MR 168.926

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 147.76348

PM7_Total_Energy_ev -6081.3328

PM7_Electronic_Energy_ev -64004.71708

PM7_Dipole_Debye 10.52966

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.054

PM7_LUMO_Energy_ev -3.727

PM7_COSMO_Area_square_ang 545.23

PM7_COSMO_Volue_cubic_ang 689.76

PM7_Electron_Affinity_ev 3.727

PM7_Ionization_Energy_ev 11.054

PM7_Energy_Gap_ev 7.327

PM7_Global_Hardness_ev 3.6635

PM7_Global_Softness_ev 0.2729630135116692

PM7_Chemical_Potential_ev -7.3905

PM7_Electronigativity_ev 7.3905

PM7_Back_Donation_Energy_ev -0.915875

PM7_Electrophilicity_ev 7.454550327555617

OPENEYE_Name ~{tert}-butyl 4-[[4-[5-(4-cyano-1-naphthyl)-1-methyl-imidazol-4-yl]-3,5-dimethyl-phenyl]methyl]piperazin-4-ium-1-carboxylate

SMILES C(#N)c1ccc(c2c1cccc2)c3c(ncn3C)c4c(cc(cc4C)C[NH+]5CCN(CC5)C(=O)OC(C)(C)C)C

Canonical_SMILES N#Cc1ccc(c2c1cccc2)c1n(C)cnc1c1c(C)cc(cc1C)C[NH+]1CCN(CC1)C(=O)OC(C)(C)C

InChI 1/C33H37N5O2/c1-22-17-24(20-37-13-15-38(16-14-37)32(39)40-33(3,4)5)18-23(2)29(22)30-31(36(6)21-35-30)28-12-11-25(19-34)26-9-7-8-10-27(26)28/h7-12,17-18,21H,13-16,20H2,1-6H3/p+1/fC33H38N5O2/h37H/q+1

InChI_3D 1S/C33H37N5O2/c1-22-17-24(20-37-13-15-38(16-14-37)32(39)40-33(3,4)5)18-23(2)29(22)30-31(36(6)21-35-30)28-12-11-25(19-34)26-9-7-8-10-27(26)28/h7-12,17-18,21H,13-16,20H2,1-6H3/p+1

AuxInfo 1/1/N:26,27,28,29,30,31,2,3,5,6,4,7,24,25,22,23,8,9,1,32,10,17,18,16,11,12,13,14,15,19,20,21,33,34,35,36,38,37,39,40/E:(1,2)(3,4,5)(13,14)(15,16)(17,18)(22,23)/F:m/E:m/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s2;s3;s4;;;;s1d4;d5s11;d6s12;d7s13;;d8s9;s8d15;d9s15;s15;s14d19;;;;s22;s23;s17;s18;;;;;s16;s28s29s30;t1;d10s19;s10s20s31;s21s22s23;s24s25s32;d21;s21s33;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s38;/rC:-6.8219,2.3531,0;-8.2499,4.9963,0;-7.7216,5.8521,0;-5.2921,3.1727,0;-7.7729,4.1168,0;-6.7163,5.8282,0;-4.7649,4.0291,0;-1.8891,3.4417,0;-.5637,4.5615,0;-3.9469,7.9826,0;-6.2965,3.2039,0;-6.7718,4.0837,0;-6.2446,4.9401,0;-5.242,4.9166,0;-2.1961,5.1494,0;-.9043,3.6158,0;-2.5367,4.2037,0;-1.2079,5.3332,0;-3.3294,6.4829,0;-4.3266,6.4081,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-3.5206,4.0253,0;-.869,6.274,0;1.7334,-3.9976,0;.7334,-2.9976,0;2.7334,-2.9976,0;-5.6841,7.5643,0;-.2601,2.851,0;1.7334,-2.9976,0;-7.3474,1.5023,0;-3.0946,7.4564,0;-4.7116,7.3313,0;.8674,-.4976,0;.8674,1.5126,0;.0014,-1.9976,0;1.7334,-1.9976,0;-8.7497,5.0104,0;-7.9599,6.2916,0;-5.0551,2.7324,0;-8.0358,3.6914,0;-6.4536,6.2536,0;-4.2651,4.0145,0;-2.0585,2.9713,0;-.0713,4.6486,0;-3.9849,8.4811,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-3.6098,4.5173,0;-4.0126,3.9361,0;-3.4314,3.5333,0;-1.3394,6.4434,0;-.3986,6.1046,0;-.6996,6.7444,0;2.2334,-3.9976,0;1.2334,-3.9976,0;1.7334,-4.4976,0;.7334,-3.4976,0;.7334,-2.4976,0;.2334,-2.9976,0;2.7334,-2.4976,0;2.7334,-3.4976,0;3.2334,-2.9976,0;-5.8006,7.0781,0;-5.5676,8.0506,0;-6.1703,7.6808,0;.1223,3.1731,0;-.6425,2.5289,0;1.1895,1.895,0;

Duplicates CHEMBL5188840_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188840_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188840_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188840_p7.sdf

Formula	C₃₃H₃₈N₅O₂
MW	536.7
InChIKey	PCDYNIONTJOMGL-UPQXBDFINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	78
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	82
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.55
logP	6.53848
PSA	75.59
MR	168.926
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	147.76348
PM7_Total_Energy_ev	-6081.3328
PM7_Electronic_Energy_ev	-64004.71708
PM7_Dipole_Debye	10.52966
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.054
PM7_LUMO_Energy_ev	-3.727
PM7_COSMO_Area_square_ang	545.23
PM7_COSMO_Volue_cubic_ang	689.76
PM7_Electron_Affinity_ev	3.727
PM7_Ionization_Energy_ev	11.054
PM7_Energy_Gap_ev	7.327
PM7_Global_Hardness_ev	3.6635
PM7_Global_Softness_ev	0.2729630135116692
PM7_Chemical_Potential_ev	-7.3905
PM7_Electronigativity_ev	7.3905
PM7_Back_Donation_Energy_ev	-0.915875
PM7_Electrophilicity_ev	7.454550327555617
OPENEYE_Name	~{tert}-butyl 4-[[4-[5-(4-cyano-1-naphthyl)-1-methyl-imidazol-4-yl]-3,5-dimethyl-phenyl]methyl]piperazin-4-ium-1-carboxylate
SMILES	C(#N)c1ccc(c2c1cccc2)c3c(ncn3C)c4c(cc(cc4C)C[NH+]5CCN(CC5)C(=O)OC(C)(C)C)C
Canonical_SMILES	N#Cc1ccc(c2c1cccc2)c1n(C)cnc1c1c(C)cc(cc1C)C[NH+]1CCN(CC1)C(=O)OC(C)(C)C
InChI	1/C33H37N5O2/c1-22-17-24(20-37-13-15-38(16-14-37)32(39)40-33(3,4)5)18-23(2)29(22)30-31(36(6)21-35-30)28-12-11-25(19-34)26-9-7-8-10-27(26)28/h7-12,17-18,21H,13-16,20H2,1-6H3/p+1/fC33H38N5O2/h37H/q+1
InChI_3D	1S/C33H37N5O2/c1-22-17-24(20-37-13-15-38(16-14-37)32(39)40-33(3,4)5)18-23(2)29(22)30-31(36(6)21-35-30)28-12-11-25(19-34)26-9-7-8-10-27(26)28/h7-12,17-18,21H,13-16,20H2,1-6H3/p+1
AuxInfo	1/1/N:26,27,28,29,30,31,2,3,5,6,4,7,24,25,22,23,8,9,1,32,10,17,18,16,11,12,13,14,15,19,20,21,33,34,35,36,38,37,39,40/E:(1,2)(3,4,5)(13,14)(15,16)(17,18)(22,23)/F:m/E:m/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s2;s3;s4;;;;s1d4;d5s11;d6s12;d7s13;;d8s9;s8d15;d9s15;s15;s14d19;;;;s22;s23;s17;s18;;;;;s16;s28s29s30;t1;d10s19;s10s20s31;s21s22s23;s24s25s32;d21;s21s33;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s38;/rC:-6.8219,2.3531,0;-8.2499,4.9963,0;-7.7216,5.8521,0;-5.2921,3.1727,0;-7.7729,4.1168,0;-6.7163,5.8282,0;-4.7649,4.0291,0;-1.8891,3.4417,0;-.5637,4.5615,0;-3.9469,7.9826,0;-6.2965,3.2039,0;-6.7718,4.0837,0;-6.2446,4.9401,0;-5.242,4.9166,0;-2.1961,5.1494,0;-.9043,3.6158,0;-2.5367,4.2037,0;-1.2079,5.3332,0;-3.3294,6.4829,0;-4.3266,6.4081,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-3.5206,4.0253,0;-.869,6.274,0;1.7334,-3.9976,0;.7334,-2.9976,0;2.7334,-2.9976,0;-5.6841,7.5643,0;-.2601,2.851,0;1.7334,-2.9976,0;-7.3474,1.5023,0;-3.0946,7.4564,0;-4.7116,7.3313,0;.8674,-.4976,0;.8674,1.5126,0;.0014,-1.9976,0;1.7334,-1.9976,0;-8.7497,5.0104,0;-7.9599,6.2916,0;-5.0551,2.7324,0;-8.0358,3.6914,0;-6.4536,6.2536,0;-4.2651,4.0145,0;-2.0585,2.9713,0;-.0713,4.6486,0;-3.9849,8.4811,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-3.6098,4.5173,0;-4.0126,3.9361,0;-3.4314,3.5333,0;-1.3394,6.4434,0;-.3986,6.1046,0;-.6996,6.7444,0;2.2334,-3.9976,0;1.2334,-3.9976,0;1.7334,-4.4976,0;.7334,-3.4976,0;.7334,-2.4976,0;.2334,-2.9976,0;2.7334,-2.4976,0;2.7334,-3.4976,0;3.2334,-2.9976,0;-5.8006,7.0781,0;-5.5676,8.0506,0;-6.1703,7.6808,0;.1223,3.1731,0;-.6425,2.5289,0;1.1895,1.895,0;
Duplicates	CHEMBL5188840_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188840_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188840_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188840_p7.sdf