CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189318_p7 (2531382)

Formula C₃₂H₃₈N₅O₂

MW 524.68

InChIKey VKLUEVLXUNEOCS-AFUKLXFXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 77

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 82

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4

logP 4.9418

PSA 76.9

MR 165.487

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 162.11466

PM7_Total_Energy_ev -5957.80051

PM7_Electronic_Energy_ev -59079.36268

PM7_Dipole_Debye 39.46539

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.105

PM7_LUMO_Energy_ev -4.026

PM7_COSMO_Area_square_ang 549.88

PM7_COSMO_Volue_cubic_ang 650.45

PM7_Electron_Affinity_ev 4.026

PM7_Ionization_Energy_ev 10.105

PM7_Energy_Gap_ev 6.079

PM7_Global_Hardness_ev 3.0395

PM7_Global_Softness_ev 0.3290014805066623

PM7_Chemical_Potential_ev -7.0655

PM7_Electronigativity_ev 7.0655

PM7_Back_Donation_Energy_ev -0.759875

PM7_Electrophilicity_ev 8.212089200526403

OPENEYE_Name 4-[5-[(3~{S},4~{a}~{R},11~{S})-3,10-dimethyl-2,3,4,4~{a},5,6-hexahydro-1~{H}-pyrazino[1,2-a]quinolin-3-ium-8-yl]-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]-~{N}-[(2~{S})-2-hydroxypropyl]-~{N}-methyl-benzamide

SMILES c1cc(ccc1c2c[nH]c3c2cc(cn3)c4cc5c(c(c4)C)N6CC[NH+](CC6CC5)C)C(=O)N(C)CC(C)O

Canonical_SMILES C[C@@H](CN(C(=O)c1ccc(cc1)c1c[nH]c2c1cc(cn2)c1cc(C)c2c(c1)CC[C@H]1N2CC[N@@H+](C1)C)C)O

InChI 1/C32H37N5O2/c1-20-13-25(14-24-9-10-27-19-35(3)11-12-37(27)30(20)24)26-15-28-29(17-34-31(28)33-16-26)22-5-7-23(8-6-22)32(39)36(4)18-21(2)38/h5-8,13-17,21,27,38H,9-12,18-19H2,1-4H3,(H,33,34)/p+1/fC32H38N5O2/h34-35H/q+1

InChI_3D 1S/C32H37N5O2/c1-20-13-25(14-24-9-10-27-19-35(3)11-12-37(27)30(20)24)26-15-28-29(17-34-31(28)33-16-26)22-5-7-23(8-6-22)32(39)36(4)18-21(2)38/h5-8,13-17,21,27,38H,9-12,18-19H2,1-4H3,(H,33,34)/p+1/t21-,27+/m0/s1

AuxInfo 1/1/N:27,28,29,30,1,2,3,4,21,22,24,23,7,6,5,8,9,31,25,17,32,11,15,16,13,12,26,10,14,18,19,20,33,34,36,37,35,39,38/E:(5,6)(7,8)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;;d5;s1d2;s5d8;d6s7s12;d9s10s11;s3d4;s6;d7;d16s17;s10;s15;s16;s21;;s23;;s22s25;s17;;;;;s28s31;s8d19;s9s19;s18s23s26;s24s25s29;s20s30s31;d20;s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s34;s39;s36;/rC:-3.7014,3.2793,0;-2.0058,2.9117,0;-3.4885,4.2617,0;-1.7929,3.8941,0;-1.4942,.8828,0;.5098,.866,0;.4981,-.8737,0;-1.5064,-.8621,0;-4.0925,1.2262,0;-2.4999,.881,0;-2.959,2.6093,0;-1,.007,0;;-3.1708,1.632,0;-2.5331,4.5741,0;1.5098,.8605,0;1.5058,-.8814,0;2.0078,-.0133,0;-3.0069,.0109,0;-2.1624,6.2844,0;2.0203,1.7335,0;3.0288,1.7326,0;3.5212,-.8973,0;4.5328,-.9029,0;4.5383,.8534,0;3.5288,.8513,0;2.3745,-2.4006,0;-2.2674,9.8884,0;6.3865,1.092,0;-3.8552,6.6513,0;-2.691,7.9338,0;-2.4792,8.9111,0;-2.507,-.8552,0;-3.9912,.2242,0;3.0202,-.024,0;5.0414,-.0275,0;-2.9029,6.9565,0;-1.2101,6.5896,0;-1.5019,8.6992,0;-4.1773,3.126,0;-1.636,2.5751,0;-3.8597,4.5966,0;-1.3163,4.0453,0;-1.2424,1.3148,0;.2628,1.3007,0;.2453,-1.3051,0;-1.2588,-1.2964,0;-4.5244,1.478,0;1.5511,1.9064,0;2.1083,2.2257,0;2.9435,2.2253,0;3.4996,1.9011,0;3.6058,-1.3901,0;3.0507,-1.0666,0;5.002,-1.0756,0;4.4437,-1.3949,0;4.4516,1.3458,0;5.0086,1.0233,0;3.7787,.4182,0;2.8085,-2.1524,0;1.9404,-2.6488,0;2.6227,-2.8346,0;-2.756,9.9943,0;-1.7787,9.7825,0;-2.1615,10.377,0;6.0667,1.4763,0;6.7064,.7076,0;6.7708,1.4118,0;-3.7026,6.1751,0;-4.0078,7.1274,0;-4.3313,6.4987,0;-2.2024,7.8278,0;-3.1797,8.0397,0;-2.9679,9.017,0;-4.3641,-.1089,0;-1.1658,9.0695,0;5.4233,-.3502,0;

Duplicates CHEMBL5189318_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189318_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189318_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189318_p7.sdf

Formula	C₃₂H₃₈N₅O₂
MW	524.68
InChIKey	VKLUEVLXUNEOCS-AFUKLXFXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	77
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	82
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4
logP	4.9418
PSA	76.9
MR	165.487
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	162.11466
PM7_Total_Energy_ev	-5957.80051
PM7_Electronic_Energy_ev	-59079.36268
PM7_Dipole_Debye	39.46539
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.105
PM7_LUMO_Energy_ev	-4.026
PM7_COSMO_Area_square_ang	549.88
PM7_COSMO_Volue_cubic_ang	650.45
PM7_Electron_Affinity_ev	4.026
PM7_Ionization_Energy_ev	10.105
PM7_Energy_Gap_ev	6.079
PM7_Global_Hardness_ev	3.0395
PM7_Global_Softness_ev	0.3290014805066623
PM7_Chemical_Potential_ev	-7.0655
PM7_Electronigativity_ev	7.0655
PM7_Back_Donation_Energy_ev	-0.759875
PM7_Electrophilicity_ev	8.212089200526403
OPENEYE_Name	4-[5-[(3~{S},4~{a}~{R},11~{S})-3,10-dimethyl-2,3,4,4~{a},5,6-hexahydro-1~{H}-pyrazino[1,2-a]quinolin-3-ium-8-yl]-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]-~{N}-[(2~{S})-2-hydroxypropyl]-~{N}-methyl-benzamide
SMILES	c1cc(ccc1c2c[nH]c3c2cc(cn3)c4cc5c(c(c4)C)N6CC[NH+](CC6CC5)C)C(=O)N(C)CC(C)O
Canonical_SMILES	C[C@@H](CN(C(=O)c1ccc(cc1)c1c[nH]c2c1cc(cn2)c1cc(C)c2c(c1)CC[C@H]1N2CC[N@@H+](C1)C)C)O
InChI	1/C32H37N5O2/c1-20-13-25(14-24-9-10-27-19-35(3)11-12-37(27)30(20)24)26-15-28-29(17-34-31(28)33-16-26)22-5-7-23(8-6-22)32(39)36(4)18-21(2)38/h5-8,13-17,21,27,38H,9-12,18-19H2,1-4H3,(H,33,34)/p+1/fC32H38N5O2/h34-35H/q+1
InChI_3D	1S/C32H37N5O2/c1-20-13-25(14-24-9-10-27-19-35(3)11-12-37(27)30(20)24)26-15-28-29(17-34-31(28)33-16-26)22-5-7-23(8-6-22)32(39)36(4)18-21(2)38/h5-8,13-17,21,27,38H,9-12,18-19H2,1-4H3,(H,33,34)/p+1/t21-,27+/m0/s1
AuxInfo	1/1/N:27,28,29,30,1,2,3,4,21,22,24,23,7,6,5,8,9,31,25,17,32,11,15,16,13,12,26,10,14,18,19,20,33,34,36,37,35,39,38/E:(5,6)(7,8)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;;d5;s1d2;s5d8;d6s7s12;d9s10s11;s3d4;s6;d7;d16s17;s10;s15;s16;s21;;s23;;s22s25;s17;;;;;s28s31;s8d19;s9s19;s18s23s26;s24s25s29;s20s30s31;d20;s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s34;s39;s36;/rC:-3.7014,3.2793,0;-2.0058,2.9117,0;-3.4885,4.2617,0;-1.7929,3.8941,0;-1.4942,.8828,0;.5098,.866,0;.4981,-.8737,0;-1.5064,-.8621,0;-4.0925,1.2262,0;-2.4999,.881,0;-2.959,2.6093,0;-1,.007,0;;-3.1708,1.632,0;-2.5331,4.5741,0;1.5098,.8605,0;1.5058,-.8814,0;2.0078,-.0133,0;-3.0069,.0109,0;-2.1624,6.2844,0;2.0203,1.7335,0;3.0288,1.7326,0;3.5212,-.8973,0;4.5328,-.9029,0;4.5383,.8534,0;3.5288,.8513,0;2.3745,-2.4006,0;-2.2674,9.8884,0;6.3865,1.092,0;-3.8552,6.6513,0;-2.691,7.9338,0;-2.4792,8.9111,0;-2.507,-.8552,0;-3.9912,.2242,0;3.0202,-.024,0;5.0414,-.0275,0;-2.9029,6.9565,0;-1.2101,6.5896,0;-1.5019,8.6992,0;-4.1773,3.126,0;-1.636,2.5751,0;-3.8597,4.5966,0;-1.3163,4.0453,0;-1.2424,1.3148,0;.2628,1.3007,0;.2453,-1.3051,0;-1.2588,-1.2964,0;-4.5244,1.478,0;1.5511,1.9064,0;2.1083,2.2257,0;2.9435,2.2253,0;3.4996,1.9011,0;3.6058,-1.3901,0;3.0507,-1.0666,0;5.002,-1.0756,0;4.4437,-1.3949,0;4.4516,1.3458,0;5.0086,1.0233,0;3.7787,.4182,0;2.8085,-2.1524,0;1.9404,-2.6488,0;2.6227,-2.8346,0;-2.756,9.9943,0;-1.7787,9.7825,0;-2.1615,10.377,0;6.0667,1.4763,0;6.7064,.7076,0;6.7708,1.4118,0;-3.7026,6.1751,0;-4.0078,7.1274,0;-4.3313,6.4987,0;-2.2024,7.8278,0;-3.1797,8.0397,0;-2.9679,9.017,0;-4.3641,-.1089,0;-1.1658,9.0695,0;5.4233,-.3502,0;
Duplicates	CHEMBL5189318_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189318_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189318_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189318_p7.sdf