CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103790_p0_t1 (3901)

Formula C₃₄H₅₀N₆O

MW 558.81

InChIKey VRWSWNLSRFRDDD-YUBRRMRYNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 92

Number_Heavy_Atoms 41

Number_Rings 6

Number_Bonds 97

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 6.14

logP 5.841

PSA 75.61

MR 176.669

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 394.98221

PM7_Total_Energy_ev -6246.85718

PM7_Electronic_Energy_ev -66248.85251

PM7_Dipole_Debye 33.68371

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.318

PM7_LUMO_Energy_ev -6.131

PM7_COSMO_Area_square_ang 608.15

PM7_COSMO_Volue_cubic_ang 732.31

PM7_Electron_Affinity_ev 6.131

PM7_Ionization_Energy_ev 12.318

PM7_Energy_Gap_ev 6.187

PM7_Global_Hardness_ev 3.0935

PM7_Global_Softness_ev 0.32325844512687896

PM7_Chemical_Potential_ev -9.2245

PM7_Electronigativity_ev 9.2245

PM7_Back_Donation_Energy_ev -0.773375

PM7_Electrophilicity_ev 13.753256869241959

OPENEYE_Name 1-[[(1~{S},3~{S},4~{S})-1-(cyclohexylmethyl)-4-phenyl-pyrrolidin-1-ium-3-yl]methyl]-4-[3-[4-(2-methyl-1,4-diaza-2-azonia-3-azanidacyclopenta-1,4-dien-5-yl)phenyl]propyl]piperidin-1-ium-4-ol

SMILES c1ccc(cc1)C2C[NH+](CC2C[NH+]3CCC(CC3)(CCCc4ccc(cc4)c5n[n-][n+](n5)C)O)CC6CCCCC6

Canonical_SMILES Cn1[nH]nc(n1)c1ccc(cc1)CCC[C@]1(O)CC[N@H+](CC1)C[C@H]1C[N@H+](C[C@@H]1c1ccccc1)CC1CCCCC1

InChI 1/C34H48N6O/c1-38-36-33(35-37-38)30-16-14-27(15-17-30)11-8-18-34(41)19-21-39(22-20-34)24-31-25-40(23-28-9-4-2-5-10-28)26-32(31)29-12-6-3-7-13-29/h3,6-7,12-17,28,31-32,41H,2,4-5,8-11,18-26H2,1H3/p+2/fC34H50N6O/h39-40H/q+2

InChI_3D 1S/C34H49N6O/c1-38-36-33(35-37-38)30-16-14-27(15-17-30)11-8-18-34(41)19-21-39(22-20-34)24-31-25-40(23-28-9-4-2-5-10-28)26-32(31)29-12-6-3-7-13-29/h3,6-7,12-17,28,31-32,41H,2,4-5,8-11,18-26H2,1H3,(H,35,36,37)/p+2/t31-,32+/m0/s1

AuxInfo 1/1/N:29,14,1,15,16,2,3,34,17,18,30,6,7,8,9,4,5,33,19,20,21,22,31,32,24,23,12,26,11,10,27,25,13,28,36,37,35,38,39,40,41/E:(4,5)(6,7)(9,10)(12,13)(14,15)(16,17)(19,20)(21,22)/F:m/E:m/CRV:38.5/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN-NNN+N+N+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;;s14;s14;s15;s16;;;s19;s20;;;s11s23;s17s18;s24s25;s19s20;;s12;s26;s27;s28;s30s33;;d13s35;s13;s29s35d37;s21s22s32;s23s24s31;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s39;s40;s41;/rC:-6.4292,6.9432,0;-5.6028,7.5063,0;-6.3606,5.9455,0;3.356,-5.3585,0;4.6862,-4.2446,0;-4.6986,7.0673,0;-5.4563,5.5065,0;2.7106,-4.5879,0;4.0408,-3.4739,0;4.3405,-5.183,0;-4.6207,6.0652,0;3.0497,-3.6417,0;4.9825,-5.9496,0;-.794,11.3339,0;-.3811,10.423,0;-1.7886,11.4375,0;-.9689,9.6076,0;-2.3764,10.6221,0;-.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;;7.3246,-7.0546,0;2.4077,-2.875,0;-1.8374,7.958,0;-1.1275,3.3488,0;1.1236,-1.3417,0;1.7656,-2.1083,0;5.5852,-7.4509,0;4.7367,-6.919,0;5.9804,-5.8777,0;6.355,-6.8099,0;0,2.0104,0;-1.7053,6.2129,0;-1.1236,-1.3417,0;-6.879,7.1615,0;-5.6394,8.0049,0;-6.775,5.6657,0;3.1852,-5.8285,0;5.1788,-4.1589,0;-4.2854,7.3489,0;-5.422,5.0077,0;2.2184,-4.6757,0;4.2136,-3.0048,0;-.8303,11.8325,0;-.3094,11.4571,0;.0318,10.705,0;-.0321,10.065,0;-2.2386,11.6554,0;-1.6517,11.9184,0;-.5183,9.391,0;-1.103,9.1259,0;-2.791,10.3425,0;-2.7244,10.9811,0;-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;-2.4544,9.5811,0;-2.6014,4.3265,0;7.4469,-6.5698,0;7.2023,-7.5394,0;7.8094,-7.1769,0;2.0243,-3.196,0;2.791,-2.554,0;-1.3388,7.9957,0;-2.336,7.9202,0;-.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;.3221,2.3928,0;-1.2133,6.302,0;-.9521,-1.8113,0;

Duplicates CHEMBL103790_p0_t1;CHEMBL103790_p7_t0;CHEMBL103790_p7_t1;CHEMBL464132_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103790_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103790_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103790_p0_t1.sdf

Formula	C₃₄H₅₀N₆O
MW	558.81
InChIKey	VRWSWNLSRFRDDD-YUBRRMRYNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	92
Number_Heavy_Atoms	41
Number_Rings	6
Number_Bonds	97
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	6.14
logP	5.841
PSA	75.61
MR	176.669
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	394.98221
PM7_Total_Energy_ev	-6246.85718
PM7_Electronic_Energy_ev	-66248.85251
PM7_Dipole_Debye	33.68371
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.318
PM7_LUMO_Energy_ev	-6.131
PM7_COSMO_Area_square_ang	608.15
PM7_COSMO_Volue_cubic_ang	732.31
PM7_Electron_Affinity_ev	6.131
PM7_Ionization_Energy_ev	12.318
PM7_Energy_Gap_ev	6.187
PM7_Global_Hardness_ev	3.0935
PM7_Global_Softness_ev	0.32325844512687896
PM7_Chemical_Potential_ev	-9.2245
PM7_Electronigativity_ev	9.2245
PM7_Back_Donation_Energy_ev	-0.773375
PM7_Electrophilicity_ev	13.753256869241959
OPENEYE_Name	1-[[(1~{S},3~{S},4~{S})-1-(cyclohexylmethyl)-4-phenyl-pyrrolidin-1-ium-3-yl]methyl]-4-[3-[4-(2-methyl-1,4-diaza-2-azonia-3-azanidacyclopenta-1,4-dien-5-yl)phenyl]propyl]piperidin-1-ium-4-ol
SMILES	c1ccc(cc1)C2C[NH+](CC2C[NH+]3CCC(CC3)(CCCc4ccc(cc4)c5n[n-][n+](n5)C)O)CC6CCCCC6
Canonical_SMILES	Cn1[nH]nc(n1)c1ccc(cc1)CCC[C@]1(O)CC[N@H+](CC1)C[C@H]1C[N@H+](C[C@@H]1c1ccccc1)CC1CCCCC1
InChI	1/C34H48N6O/c1-38-36-33(35-37-38)30-16-14-27(15-17-30)11-8-18-34(41)19-21-39(22-20-34)24-31-25-40(23-28-9-4-2-5-10-28)26-32(31)29-12-6-3-7-13-29/h3,6-7,12-17,28,31-32,41H,2,4-5,8-11,18-26H2,1H3/p+2/fC34H50N6O/h39-40H/q+2
InChI_3D	1S/C34H49N6O/c1-38-36-33(35-37-38)30-16-14-27(15-17-30)11-8-18-34(41)19-21-39(22-20-34)24-31-25-40(23-28-9-4-2-5-10-28)26-32(31)29-12-6-3-7-13-29/h3,6-7,12-17,28,31-32,41H,2,4-5,8-11,18-26H2,1H3,(H,35,36,37)/p+2/t31-,32+/m0/s1
AuxInfo	1/1/N:29,14,1,15,16,2,3,34,17,18,30,6,7,8,9,4,5,33,19,20,21,22,31,32,24,23,12,26,11,10,27,25,13,28,36,37,35,38,39,40,41/E:(4,5)(6,7)(9,10)(12,13)(14,15)(16,17)(19,20)(21,22)/F:m/E:m/CRV:38.5/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN-NNN+N+N+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;;s14;s14;s15;s16;;;s19;s20;;;s11s23;s17s18;s24s25;s19s20;;s12;s26;s27;s28;s30s33;;d13s35;s13;s29s35d37;s21s22s32;s23s24s31;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s39;s40;s41;/rC:-6.4292,6.9432,0;-5.6028,7.5063,0;-6.3606,5.9455,0;3.356,-5.3585,0;4.6862,-4.2446,0;-4.6986,7.0673,0;-5.4563,5.5065,0;2.7106,-4.5879,0;4.0408,-3.4739,0;4.3405,-5.183,0;-4.6207,6.0652,0;3.0497,-3.6417,0;4.9825,-5.9496,0;-.794,11.3339,0;-.3811,10.423,0;-1.7886,11.4375,0;-.9689,9.6076,0;-2.3764,10.6221,0;-.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;;7.3246,-7.0546,0;2.4077,-2.875,0;-1.8374,7.958,0;-1.1275,3.3488,0;1.1236,-1.3417,0;1.7656,-2.1083,0;5.5852,-7.4509,0;4.7367,-6.919,0;5.9804,-5.8777,0;6.355,-6.8099,0;0,2.0104,0;-1.7053,6.2129,0;-1.1236,-1.3417,0;-6.879,7.1615,0;-5.6394,8.0049,0;-6.775,5.6657,0;3.1852,-5.8285,0;5.1788,-4.1589,0;-4.2854,7.3489,0;-5.422,5.0077,0;2.2184,-4.6757,0;4.2136,-3.0048,0;-.8303,11.8325,0;-.3094,11.4571,0;.0318,10.705,0;-.0321,10.065,0;-2.2386,11.6554,0;-1.6517,11.9184,0;-.5183,9.391,0;-1.103,9.1259,0;-2.791,10.3425,0;-2.7244,10.9811,0;-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;-2.4544,9.5811,0;-2.6014,4.3265,0;7.4469,-6.5698,0;7.2023,-7.5394,0;7.8094,-7.1769,0;2.0243,-3.196,0;2.791,-2.554,0;-1.3388,7.9957,0;-2.336,7.9202,0;-.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;.3221,2.3928,0;-1.2133,6.302,0;-.9521,-1.8113,0;
Duplicates	CHEMBL103790_p0_t1;CHEMBL103790_p7_t0;CHEMBL103790_p7_t1;CHEMBL464132_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103790_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103790_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103790_p0_t1.sdf