CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101333_p0 (1414)

Formula C₄₀H₅₂N₂O₃

MW 608.86

InChIKey MWARYVUQVJIHTP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 97

Number_Heavy_Atoms 45

Number_Rings 6

Number_Bonds 102

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 7.99

logP 7.1199

PSA 53.01

MR 191.094

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.31586

PM7_Total_Energy_ev -6873.52397

PM7_Electronic_Energy_ev -77297.7788

PM7_Dipole_Debye 4.52431

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.738

PM7_LUMO_Energy_ev -0.055

PM7_COSMO_Area_square_ang 662.04

PM7_COSMO_Volue_cubic_ang 808.16

PM7_Electron_Affinity_ev 0.055

PM7_Ionization_Energy_ev 8.738

PM7_Energy_Gap_ev 8.683

PM7_Global_Hardness_ev 4.3415

PM7_Global_Softness_ev 0.23033513762524474

PM7_Chemical_Potential_ev -4.3965

PM7_Electronigativity_ev 4.3965

PM7_Back_Donation_Energy_ev -1.085375

PM7_Electrophilicity_ev 2.226098381895658

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

SMILES c1ccc(cc1)C2CN(CC2CN3CCC(CC3)(CCCc4ccccc4)O)C(C(=O)OCc5ccccc5)C6CCCCC6

Canonical_SMILES O=C([C@H](N1C[C@@H]([C@H](C1)c1ccccc1)CN1CC[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

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/t36-,37+,38+/m0/s1

AuxInfo 1/0/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)/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-3.7853,4.575,0;4.3405,-5.183,0;1.105,11.146,0;-3.5809,5.554,0;-3.0436,3.9043,0;3.356,-5.3585,0;4.6862,-4.2446,0;2.0579,10.8427,0;.362,10.4767,0;-2.6252,5.8653,0;-2.0878,4.2156,0;2.7106,-4.5879,0;4.0408,-3.4739,0;2.27,9.8602,0;.574,9.4941,0;-1.8738,5.1977,0;3.0497,-3.6417,0;1.5291,9.1809,0;2.9031,6.9198,0;6.6009,5.3698,0;5.755,4.8364,0;6.5677,6.3693,0;4.8669,5.3073,0;5.6796,6.8402,0;-.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;4.8247,6.3116,0;0,4.7604,0;;2.4077,-2.875,0;1.7401,8.2034,0;0,3.0104,0;1.1236,-1.3417,0;1.7656,-2.1083,0;3.1141,5.9424,0;0,2.0104,0;1.4035,5.5731,0;3.6442,7.5913,0;-1.1236,-1.3417,0;1.9511,7.2259,0;-4.2607,4.4202,0;4.6615,-5.5663,0;.9995,11.6348,0;-3.9532,5.8877,0;-3.1479,3.4153,0;3.1852,-5.8285,0;5.1788,-4.1589,0;2.4279,11.179,0;-.1138,10.6304,0;-2.523,6.3547,0;-1.717,3.8802,0;2.2184,-4.6757,0;4.2136,-3.0048,0;2.7464,9.7085,0;.2025,9.1595,0;7.0899,5.4739,0;6.7892,4.9066,0;6.0907,4.4659,0;5.448,4.4418,0;6.7221,6.8449,0;7.0628,6.2993,0;4.7139,4.8313,0;4.3714,5.3744,0;5.3461,7.2127,0;5.9878,7.2339,0;-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;-.4131,6.1965,0;4.6378,6.7753,0;-.4972,4.7077,0;2.0243,-3.196,0;2.791,-2.554,0;2.2289,8.3089,0;1.2514,8.0979,0;.5,3.0104,0;-.5,3.0104,0;1.5069,-1.0206,0;.7402,-1.6627,0;1.3823,-2.4294,0;2.149,-1.7873,0;3.2196,5.4536,0;-.9521,-1.8113,0;

Duplicates CHEMBL101333_p0;CHEMBL322232_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101333_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101333_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101333_p0.sdf

Formula	C₄₀H₅₂N₂O₃
MW	608.86
InChIKey	MWARYVUQVJIHTP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	97
Number_Heavy_Atoms	45
Number_Rings	6
Number_Bonds	102
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	7.99
logP	7.1199
PSA	53.01
MR	191.094
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.31586
PM7_Total_Energy_ev	-6873.52397
PM7_Electronic_Energy_ev	-77297.7788
PM7_Dipole_Debye	4.52431
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.738
PM7_LUMO_Energy_ev	-0.055
PM7_COSMO_Area_square_ang	662.04
PM7_COSMO_Volue_cubic_ang	808.16
PM7_Electron_Affinity_ev	0.055
PM7_Ionization_Energy_ev	8.738
PM7_Energy_Gap_ev	8.683
PM7_Global_Hardness_ev	4.3415
PM7_Global_Softness_ev	0.23033513762524474
PM7_Chemical_Potential_ev	-4.3965
PM7_Electronigativity_ev	4.3965
PM7_Back_Donation_Energy_ev	-1.085375
PM7_Electrophilicity_ev	2.226098381895658
OPENEYE_Name	benzyl (2~{R})-2-cyclohexyl-2-[(1~{S},3~{S},4~{S})-3-[[4-hydroxy-4-(3-phenylpropyl)-1-piperidyl]methyl]-4-phenyl-pyrrolidin-1-yl]acetate
SMILES	c1ccc(cc1)C2CN(CC2CN3CCC(CC3)(CCCc4ccccc4)O)C(C(=O)OCc5ccccc5)C6CCCCC6
Canonical_SMILES	O=C([C@H](N1C[C@@H]([C@H](C1)c1ccccc1)CN1CC[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
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/t36-,37+,38+/m0/s1
AuxInfo	1/0/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)/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-3.7853,4.575,0;4.3405,-5.183,0;1.105,11.146,0;-3.5809,5.554,0;-3.0436,3.9043,0;3.356,-5.3585,0;4.6862,-4.2446,0;2.0579,10.8427,0;.362,10.4767,0;-2.6252,5.8653,0;-2.0878,4.2156,0;2.7106,-4.5879,0;4.0408,-3.4739,0;2.27,9.8602,0;.574,9.4941,0;-1.8738,5.1977,0;3.0497,-3.6417,0;1.5291,9.1809,0;2.9031,6.9198,0;6.6009,5.3698,0;5.755,4.8364,0;6.5677,6.3693,0;4.8669,5.3073,0;5.6796,6.8402,0;-.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;4.8247,6.3116,0;0,4.7604,0;;2.4077,-2.875,0;1.7401,8.2034,0;0,3.0104,0;1.1236,-1.3417,0;1.7656,-2.1083,0;3.1141,5.9424,0;0,2.0104,0;1.4035,5.5731,0;3.6442,7.5913,0;-1.1236,-1.3417,0;1.9511,7.2259,0;-4.2607,4.4202,0;4.6615,-5.5663,0;.9995,11.6348,0;-3.9532,5.8877,0;-3.1479,3.4153,0;3.1852,-5.8285,0;5.1788,-4.1589,0;2.4279,11.179,0;-.1138,10.6304,0;-2.523,6.3547,0;-1.717,3.8802,0;2.2184,-4.6757,0;4.2136,-3.0048,0;2.7464,9.7085,0;.2025,9.1595,0;7.0899,5.4739,0;6.7892,4.9066,0;6.0907,4.4659,0;5.448,4.4418,0;6.7221,6.8449,0;7.0628,6.2993,0;4.7139,4.8313,0;4.3714,5.3744,0;5.3461,7.2127,0;5.9878,7.2339,0;-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;-.4131,6.1965,0;4.6378,6.7753,0;-.4972,4.7077,0;2.0243,-3.196,0;2.791,-2.554,0;2.2289,8.3089,0;1.2514,8.0979,0;.5,3.0104,0;-.5,3.0104,0;1.5069,-1.0206,0;.7402,-1.6627,0;1.3823,-2.4294,0;2.149,-1.7873,0;3.2196,5.4536,0;-.9521,-1.8113,0;
Duplicates	CHEMBL101333_p0;CHEMBL322232_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101333_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101333_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101333_p0.sdf