CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101333_p7 (1415)

Formula C₄₀H₅₄N₂O₃

MW 610.88

InChIKey MWARYVUQVJIHTP-ILLOYOIQNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 99

Number_Heavy_Atoms 45

Number_Rings 6

Number_Bonds 104

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 7.99

logP 7.5483

PSA 55.41

MR 193.019

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 237.2556

PM7_Total_Energy_ev -6886.16218

PM7_Electronic_Energy_ev -78102.94256

PM7_Dipole_Debye 9.47323

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.51

PM7_LUMO_Energy_ev -6.151

PM7_COSMO_Area_square_ang 647.4

PM7_COSMO_Volue_cubic_ang 802.91

PM7_Electron_Affinity_ev 6.151

PM7_Ionization_Energy_ev 12.51

PM7_Energy_Gap_ev 6.359

PM7_Global_Hardness_ev 3.1795

PM7_Global_Softness_ev 0.31451486082717406

PM7_Chemical_Potential_ev -9.3305

PM7_Electronigativity_ev 9.3305

PM7_Back_Donation_Energy_ev -0.794875

PM7_Electrophilicity_ev 13.690553585469413

OPENEYE_Name benzyl (2~{R})-2-cyclohexyl-2-[(1~{S},3~{S},4~{S})-3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-ium-1-yl]methyl]-4-phenyl-pyrrolidin-1-ium-1-yl]acetate

SMILES c1ccc(cc1)C2C[NH+](CC2C[NH+]3CCC(CC3)(CCCc4ccccc4)O)C(C(=O)OCc5ccccc5)C6CCCCC6

Canonical_SMILES O=C([C@H]([N@@H+]1C[C@@H]([C@H](C1)c1ccccc1)C[N@@H+]1CC[C@@](CC1)(O)CCCc1ccccc1)C1CCCCC1)OCc1ccccc1

InChI 1/C40H52N2O3/c43-39(45-31-33-16-7-2-8-17-33)38(35-21-11-4-12-22-35)42-29-36(37(30-42)34-19-9-3-10-20-34)28-41-26-24-40(44,25-27-41)23-13-18-32-14-5-1-6-15-32/h1-3,5-10,14-17,19-20,35-38,44H,4,11-13,18,21-31H2/p+2/fC40H54N2O3/h41-42H/q+2

InChI_3D 1S/C40H52N2O3/c43-39(45-31-33-16-7-2-8-17-33)38(35-21-11-4-12-22-35)42-29-36(37(30-42)34-19-9-3-10-20-34)28-41-26-24-40(44,25-27-41)23-13-18-32-14-5-1-6-15-32/h1-3,5-10,14-17,19-20,35-38,44H,4,11-13,18,21-31H2/p+2/t36-,37+,38+/m0/s1

AuxInfo 1/1/N:2,3,1,20,6,7,8,9,4,5,21,22,39,12,13,14,15,35,10,11,23,24,38,25,26,27,28,37,30,29,36,17,18,16,32,33,31,40,19,34,41,42,43,44,45/E:(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(19,20)(21,22)(24,25)(26,27)/F:m/E:m/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;s20;s20;s21;s22;;;s25;s26;;;s16s29;s23s24;s30s31;s25s26;s17;s18;s33;s34;s35s38;s19s32;s27s28s37;s29s30s40;d19;s34;s19s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s44;s41;s42;/rC:-6.4292,6.9432,0;4.3405,-5.183,0;3.5919,9.2375,0;-5.6028,7.5063,0;-6.3606,5.9455,0;3.356,-5.3585,0;4.6862,-4.2446,0;3.1613,8.3349,0;3.0303,10.0649,0;-4.6986,7.0673,0;-5.4563,5.5065,0;2.7106,-4.5879,0;4.0408,-3.4739,0;2.159,8.259,0;2.028,9.9891,0;-4.6207,6.0652,0;3.0497,-3.6417,0;1.5872,9.0857,0;-.8403,8.0334,0;-3.3772,11.1383,0;-3.6482,10.1757,0;-2.4095,11.3905,0;-2.9444,9.458,0;-1.7056,10.6729,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.7053,6.2408,0;-1.4253,5.2482,0;-3.0464,5.3009,0;-1.9695,9.703,0;-2.255,4.6871,0;;2.4077,-2.875,0;.5901,9.0102,0;-1.1275,3.3488,0;1.1236,-1.3417,0;1.7656,-2.1083,0;-1.8374,7.958,0;0,2.0104,0;-1.7053,6.2129,0;-.2763,7.2076,0;-1.1236,-1.3417,0;-.4071,8.9347,0;-6.879,7.1615,0;4.6615,-5.5663,0;4.0905,9.2752,0;-5.6394,8.0049,0;-6.775,5.6657,0;3.1852,-5.8285,0;5.1788,-4.1589,0;3.4439,7.9224,0;3.2476,10.5153,0;-4.2854,7.3489,0;-5.422,5.0077,0;2.2184,-4.6757,0;4.2136,-3.0048,0;1.9437,7.8077,0;1.7472,10.4028,0;-3.4164,11.6368,0;-3.8748,11.1872,0;-4.0988,10.3923,0;-3.9393,9.7692,0;-1.9974,11.6737,0;-2.6172,11.8453,0;-3.3573,9.1761,0;-2.7393,9.002,0;-1.2537,10.4589,0;-1.4157,11.0802,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-3.1908,6.3604,0;-2.6382,6.7363,0;-.9622,5.4366,0;-1.1898,4.8071,0;-3.3102,4.8761,0;-1.4718,9.6555,0;-2.6014,4.3265,0;2.0243,-3.196,0;2.791,-2.554,0;.6278,8.5116,0;.5523,9.5088,0;-.7451,3.6709,0;-1.5099,3.0266,0;1.5069,-1.0206,0;.7402,-1.6627,0;1.3823,-2.4294,0;2.149,-1.7873,0;-2.336,7.9202,0;-.9521,-1.8113,0;.3221,2.3928,0;-1.2133,6.302,0;

Duplicates CHEMBL101333_p7;CHEMBL322232_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101333_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101333_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101333_p7.sdf

Formula	C₄₀H₅₄N₂O₃
MW	610.88
InChIKey	MWARYVUQVJIHTP-ILLOYOIQNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	99
Number_Heavy_Atoms	45
Number_Rings	6
Number_Bonds	104
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	7.99
logP	7.5483
PSA	55.41
MR	193.019
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	237.2556
PM7_Total_Energy_ev	-6886.16218
PM7_Electronic_Energy_ev	-78102.94256
PM7_Dipole_Debye	9.47323
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.51
PM7_LUMO_Energy_ev	-6.151
PM7_COSMO_Area_square_ang	647.4
PM7_COSMO_Volue_cubic_ang	802.91
PM7_Electron_Affinity_ev	6.151
PM7_Ionization_Energy_ev	12.51
PM7_Energy_Gap_ev	6.359
PM7_Global_Hardness_ev	3.1795
PM7_Global_Softness_ev	0.31451486082717406
PM7_Chemical_Potential_ev	-9.3305
PM7_Electronigativity_ev	9.3305
PM7_Back_Donation_Energy_ev	-0.794875
PM7_Electrophilicity_ev	13.690553585469413
OPENEYE_Name	benzyl (2~{R})-2-cyclohexyl-2-[(1~{S},3~{S},4~{S})-3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-ium-1-yl]methyl]-4-phenyl-pyrrolidin-1-ium-1-yl]acetate
SMILES	c1ccc(cc1)C2C[NH+](CC2C[NH+]3CCC(CC3)(CCCc4ccccc4)O)C(C(=O)OCc5ccccc5)C6CCCCC6
Canonical_SMILES	O=C([C@H]([N@@H+]1C[C@@H]([C@H](C1)c1ccccc1)C[N@@H+]1CC[C@@](CC1)(O)CCCc1ccccc1)C1CCCCC1)OCc1ccccc1
InChI	1/C40H52N2O3/c43-39(45-31-33-16-7-2-8-17-33)38(35-21-11-4-12-22-35)42-29-36(37(30-42)34-19-9-3-10-20-34)28-41-26-24-40(44,25-27-41)23-13-18-32-14-5-1-6-15-32/h1-3,5-10,14-17,19-20,35-38,44H,4,11-13,18,21-31H2/p+2/fC40H54N2O3/h41-42H/q+2
InChI_3D	1S/C40H52N2O3/c43-39(45-31-33-16-7-2-8-17-33)38(35-21-11-4-12-22-35)42-29-36(37(30-42)34-19-9-3-10-20-34)28-41-26-24-40(44,25-27-41)23-13-18-32-14-5-1-6-15-32/h1-3,5-10,14-17,19-20,35-38,44H,4,11-13,18,21-31H2/p+2/t36-,37+,38+/m0/s1
AuxInfo	1/1/N:2,3,1,20,6,7,8,9,4,5,21,22,39,12,13,14,15,35,10,11,23,24,38,25,26,27,28,37,30,29,36,17,18,16,32,33,31,40,19,34,41,42,43,44,45/E:(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(19,20)(21,22)(24,25)(26,27)/F:m/E:m/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;s20;s20;s21;s22;;;s25;s26;;;s16s29;s23s24;s30s31;s25s26;s17;s18;s33;s34;s35s38;s19s32;s27s28s37;s29s30s40;d19;s34;s19s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s44;s41;s42;/rC:-6.4292,6.9432,0;4.3405,-5.183,0;3.5919,9.2375,0;-5.6028,7.5063,0;-6.3606,5.9455,0;3.356,-5.3585,0;4.6862,-4.2446,0;3.1613,8.3349,0;3.0303,10.0649,0;-4.6986,7.0673,0;-5.4563,5.5065,0;2.7106,-4.5879,0;4.0408,-3.4739,0;2.159,8.259,0;2.028,9.9891,0;-4.6207,6.0652,0;3.0497,-3.6417,0;1.5872,9.0857,0;-.8403,8.0334,0;-3.3772,11.1383,0;-3.6482,10.1757,0;-2.4095,11.3905,0;-2.9444,9.458,0;-1.7056,10.6729,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.7053,6.2408,0;-1.4253,5.2482,0;-3.0464,5.3009,0;-1.9695,9.703,0;-2.255,4.6871,0;;2.4077,-2.875,0;.5901,9.0102,0;-1.1275,3.3488,0;1.1236,-1.3417,0;1.7656,-2.1083,0;-1.8374,7.958,0;0,2.0104,0;-1.7053,6.2129,0;-.2763,7.2076,0;-1.1236,-1.3417,0;-.4071,8.9347,0;-6.879,7.1615,0;4.6615,-5.5663,0;4.0905,9.2752,0;-5.6394,8.0049,0;-6.775,5.6657,0;3.1852,-5.8285,0;5.1788,-4.1589,0;3.4439,7.9224,0;3.2476,10.5153,0;-4.2854,7.3489,0;-5.422,5.0077,0;2.2184,-4.6757,0;4.2136,-3.0048,0;1.9437,7.8077,0;1.7472,10.4028,0;-3.4164,11.6368,0;-3.8748,11.1872,0;-4.0988,10.3923,0;-3.9393,9.7692,0;-1.9974,11.6737,0;-2.6172,11.8453,0;-3.3573,9.1761,0;-2.7393,9.002,0;-1.2537,10.4589,0;-1.4157,11.0802,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-3.1908,6.3604,0;-2.6382,6.7363,0;-.9622,5.4366,0;-1.1898,4.8071,0;-3.3102,4.8761,0;-1.4718,9.6555,0;-2.6014,4.3265,0;2.0243,-3.196,0;2.791,-2.554,0;.6278,8.5116,0;.5523,9.5088,0;-.7451,3.6709,0;-1.5099,3.0266,0;1.5069,-1.0206,0;.7402,-1.6627,0;1.3823,-2.4294,0;2.149,-1.7873,0;-2.336,7.9202,0;-.9521,-1.8113,0;.3221,2.3928,0;-1.2133,6.302,0;
Duplicates	CHEMBL101333_p7;CHEMBL322232_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101333_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101333_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101333_p7.sdf