CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103790_p0_t0 (3900)

Formula C₃₄H₄₉N₆O

MW 557.8

InChIKey VRWSWNLSRFRDDD-SSZFNXGKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 90

Number_Heavy_Atoms 41

Number_Rings 6

Number_Bonds 95

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 6.46

logP 5.4126

PSA 73.21

MR 174.744

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 207.31259

PM7_Total_Energy_ev -6241.73555

PM7_Electronic_Energy_ev -64815.39825

PM7_Dipole_Debye 41.83834

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.611

PM7_LUMO_Energy_ev -5.601

PM7_COSMO_Area_square_ang 619.02

PM7_COSMO_Volue_cubic_ang 729.48

PM7_Electron_Affinity_ev 5.601

PM7_Ionization_Energy_ev 9.611

PM7_Energy_Gap_ev 4.01

PM7_Global_Hardness_ev 2.005

PM7_Global_Softness_ev 0.49875311720698257

PM7_Chemical_Potential_ev -7.606

PM7_Electronigativity_ev 7.606

PM7_Back_Donation_Energy_ev -0.50125

PM7_Electrophilicity_ev 14.426742144638403

OPENEYE_Name 1-[[(1~{S},3~{S},4~{S})-1-(cyclohexylmethyl)-4-phenyl-pyrrolidin-3-yl]methyl]-4-[3-[4-(3-methyl-1~{H}-tetrazol-3-ium-5-yl)phenyl]propyl]piperidin-4-ol

SMILES c1ccc(cc1)C2CN(CC2CN3CCC(CC3)(CCCc4ccc(cc4)c5n[n+](n[nH]5)C)O)CC6CCCCC6

Canonical_SMILES Cn1n[nH]c(n1)c1ccc(cc1)CCC[C@]1(O)CCN(CC1)C[C@H]1CN(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+1/fC34H49N6O/h35H/q+1

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)/t31-,32+/m0/s1

AuxInfo 1/5/N:29,14,1,15,16,2,3,34,17,18,30,6,7,8,9,4,5,33,19,20,21,22,31,32,24,23,12,26,11,10,27,25,13,28,37,35,36,38,39,40,41/E:(4,5)(6,7)(9,10)(12,13)(14,15)(16,17)(19,20)(21,22)/F:m/E:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;d13;;s13s36;s29s35d36;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;s37;s41;/rC:-1.7388,9.1752,0;-.744,9.0734,0;-2.3291,8.3679,0;4.6862,-4.2446,0;3.356,-5.3585,0;-.3352,8.1551,0;-1.9203,7.4496,0;4.0408,-3.4739,0;2.7106,-4.5879,0;4.3405,-5.183,0;-.9214,7.3385,0;3.0497,-3.6417,0;4.9825,-5.9496,0;5.8678,5.2116,0;5.0219,4.6782,0;5.8346,6.2111,0;4.1338,5.1491,0;4.9465,6.6819,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.6567,6.2388,0;.996,4.6549,0;-.2098,5.7397,0;4.0916,6.1533,0;0,4.7604,0;;7.3251,-7.0478,0;2.4077,-2.875,0;2.381,5.7841,0;0,3.0104,0;1.1236,-1.3417,0;1.7656,-2.1083,0;5.98,-5.8778,0;5.5885,-7.4518,0;4.7366,-6.9194,0;6.3547,-6.8065,0;0,2.0104,0;1.4035,5.5731,0;-1.1236,-1.3417,0;-1.9421,9.632,0;-.4506,9.4783,0;-2.8262,8.421,0;5.1788,-4.1589,0;3.1852,-5.8285,0;.1622,8.1042,0;-2.2155,7.046,0;4.2136,-3.0048,0;2.2184,-4.6757,0;6.3568,5.3156,0;6.0561,4.7484,0;5.3576,4.3077,0;4.7149,4.2835,0;5.989,6.6866,0;6.3297,6.1411,0;3.9807,4.6731,0;3.6383,5.2161,0;4.613,7.0544,0;5.2546,7.0757,0;-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;.3624,6.643,0;1.0272,6.5745,0;1.4716,4.5007,0;.892,4.1658,0;-.6852,5.5848,0;3.9046,6.6171,0;-.4972,4.7077,0;7.2045,-7.533,0;7.4457,-6.5626,0;7.8103,-7.1685,0;2.791,-2.554,0;2.0243,-3.196,0;2.4865,5.2954,0;2.2755,6.2729,0;.5,3.0104,0;-.5,3.0104,0;.7402,-1.6627,0;1.5069,-1.0206,0;2.149,-1.7873,0;1.3823,-2.4294,0;4.2726,-7.1057,0;-.9521,-1.8113,0;

Duplicates CHEMBL103790_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103790_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103790_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103790_p0_t0.sdf

Formula	C₃₄H₄₉N₆O
MW	557.8
InChIKey	VRWSWNLSRFRDDD-SSZFNXGKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	90
Number_Heavy_Atoms	41
Number_Rings	6
Number_Bonds	95
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	6.46
logP	5.4126
PSA	73.21
MR	174.744
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	207.31259
PM7_Total_Energy_ev	-6241.73555
PM7_Electronic_Energy_ev	-64815.39825
PM7_Dipole_Debye	41.83834
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.611
PM7_LUMO_Energy_ev	-5.601
PM7_COSMO_Area_square_ang	619.02
PM7_COSMO_Volue_cubic_ang	729.48
PM7_Electron_Affinity_ev	5.601
PM7_Ionization_Energy_ev	9.611
PM7_Energy_Gap_ev	4.01
PM7_Global_Hardness_ev	2.005
PM7_Global_Softness_ev	0.49875311720698257
PM7_Chemical_Potential_ev	-7.606
PM7_Electronigativity_ev	7.606
PM7_Back_Donation_Energy_ev	-0.50125
PM7_Electrophilicity_ev	14.426742144638403
OPENEYE_Name	1-[[(1~{S},3~{S},4~{S})-1-(cyclohexylmethyl)-4-phenyl-pyrrolidin-3-yl]methyl]-4-[3-[4-(3-methyl-1~{H}-tetrazol-3-ium-5-yl)phenyl]propyl]piperidin-4-ol
SMILES	c1ccc(cc1)C2CN(CC2CN3CCC(CC3)(CCCc4ccc(cc4)c5n[n+](n[nH]5)C)O)CC6CCCCC6
Canonical_SMILES	Cn1n[nH]c(n1)c1ccc(cc1)CCC[C@]1(O)CCN(CC1)C[C@H]1CN(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+1/fC34H49N6O/h35H/q+1
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)/t31-,32+/m0/s1
AuxInfo	1/5/N:29,14,1,15,16,2,3,34,17,18,30,6,7,8,9,4,5,33,19,20,21,22,31,32,24,23,12,26,11,10,27,25,13,28,37,35,36,38,39,40,41/E:(4,5)(6,7)(9,10)(12,13)(14,15)(16,17)(19,20)(21,22)/F:m/E:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;d13;;s13s36;s29s35d36;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;s37;s41;/rC:-1.7388,9.1752,0;-.744,9.0734,0;-2.3291,8.3679,0;4.6862,-4.2446,0;3.356,-5.3585,0;-.3352,8.1551,0;-1.9203,7.4496,0;4.0408,-3.4739,0;2.7106,-4.5879,0;4.3405,-5.183,0;-.9214,7.3385,0;3.0497,-3.6417,0;4.9825,-5.9496,0;5.8678,5.2116,0;5.0219,4.6782,0;5.8346,6.2111,0;4.1338,5.1491,0;4.9465,6.6819,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.6567,6.2388,0;.996,4.6549,0;-.2098,5.7397,0;4.0916,6.1533,0;0,4.7604,0;;7.3251,-7.0478,0;2.4077,-2.875,0;2.381,5.7841,0;0,3.0104,0;1.1236,-1.3417,0;1.7656,-2.1083,0;5.98,-5.8778,0;5.5885,-7.4518,0;4.7366,-6.9194,0;6.3547,-6.8065,0;0,2.0104,0;1.4035,5.5731,0;-1.1236,-1.3417,0;-1.9421,9.632,0;-.4506,9.4783,0;-2.8262,8.421,0;5.1788,-4.1589,0;3.1852,-5.8285,0;.1622,8.1042,0;-2.2155,7.046,0;4.2136,-3.0048,0;2.2184,-4.6757,0;6.3568,5.3156,0;6.0561,4.7484,0;5.3576,4.3077,0;4.7149,4.2835,0;5.989,6.6866,0;6.3297,6.1411,0;3.9807,4.6731,0;3.6383,5.2161,0;4.613,7.0544,0;5.2546,7.0757,0;-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;.3624,6.643,0;1.0272,6.5745,0;1.4716,4.5007,0;.892,4.1658,0;-.6852,5.5848,0;3.9046,6.6171,0;-.4972,4.7077,0;7.2045,-7.533,0;7.4457,-6.5626,0;7.8103,-7.1685,0;2.791,-2.554,0;2.0243,-3.196,0;2.4865,5.2954,0;2.2755,6.2729,0;.5,3.0104,0;-.5,3.0104,0;.7402,-1.6627,0;1.5069,-1.0206,0;2.149,-1.7873,0;1.3823,-2.4294,0;4.2726,-7.1057,0;-.9521,-1.8113,0;
Duplicates	CHEMBL103790_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103790_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103790_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103790_p0_t0.sdf