CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103851_p0_t0 (3966)

Formula C₃₁H₃₂N₄O₃

MW 508.62

InChIKey LOVQLZWXVWBLPD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.22

logP 6.5089

PSA 94.89

MR 154.426

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.2469

PM7_Total_Energy_ev -5867.09909

PM7_Electronic_Energy_ev -56672.59866

PM7_Dipole_Debye 9.13531

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.14

PM7_LUMO_Energy_ev -1.26

PM7_COSMO_Area_square_ang 523.28

PM7_COSMO_Volue_cubic_ang 626.57

PM7_Electron_Affinity_ev 1.26

PM7_Ionization_Energy_ev 9.14

PM7_Energy_Gap_ev 7.88

PM7_Global_Hardness_ev 3.94

PM7_Global_Softness_ev 0.25380710659898476

PM7_Chemical_Potential_ev -5.2

PM7_Electronigativity_ev 5.2

PM7_Back_Donation_Energy_ev -0.985

PM7_Electrophilicity_ev 3.431472081218274

OPENEYE_Name (3,5-dimethylphenyl)-[(2~{R},4~{S})-2-[(4-nitrophenyl)methyl]-4-(4-quinolylmethylamino)-1-piperidyl]methanone

SMILES c1ccc2c(c1)c(ccn2)CNC3CCN(C(C3)Cc4ccc(cc4)[N+](=O)[O-])C(=O)c5cc(cc(c5)C)C

Canonical_SMILES Cc1cc(C)cc(c1)C(=O)N1CC[C@@H](C[C@H]1Cc1ccc(cc1)[N](=O)O)NCc1ccnc2c1cccc2

InChI 1/C31H32N4O3/c1-21-15-22(2)17-25(16-21)31(36)34-14-12-26(19-28(34)18-23-7-9-27(10-8-23)35(37)38)33-20-24-11-13-32-30-6-4-3-5-29(24)30/h3-11,13,15-17,26,28,33H,12,14,18-20H2,1-2H3

InChI_3D 1S/C31H33N4O3/c1-21-15-22(2)17-25(16-21)31(36)34-14-12-26(19-28(34)18-23-7-9-27(10-8-23)35(37)38)33-20-24-11-13-32-30-6-4-3-5-29(24)30/h3-11,13,15-17,26,28,33H,12,14,18-20H2,1-2H3,(H,37,38)/t26-,28+/m0/s1

AuxInfo 1/0/N:28,29,1,2,3,6,4,5,7,8,9,23,13,25,12,10,11,30,24,31,18,19,16,17,15,26,21,27,14,20,22,32,34,33,35,37,36,38/E:(1,2)(7,8)(9,10)(16,17)(21,22)(37,38)/CRV:35.5/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;;;;s9;d3;d10s11;s4d5;d9s14;s10d12;d11s12;d6s14;s7d8;s15;;;s23;s23s24;s24;s18;s19;s16s27;s17;d13s20;s22s25s27;s26s31;s21;s35;d22;d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s34;/rC:;0,1.0089,0;.8707,-.4993,0;4.2566,-6.5845,0;4.2611,-4.8495,0;.8707,1.5185,0;5.2618,-6.5871,0;5.2663,-4.8521,0;3.4805,-.0073,0;-.6596,-6.9266,0;-.9523,-5.2164,0;-2.287,-6.3248,0;3.4848,1.0014,0;1.7371,0,0;-.3101,-5.9897,0;3.7614,-5.7157,0;2.6039,-.5053,0;-1.6448,-7.0981,0;-1.944,-5.38,0;1.7414,1.0089,0;5.7718,-5.721,0;.6758,-5.8225,0;.7375,-3.1648,0;2.364,-3.7688,0;.3875,-4.1071,0;1.724,-3.0004,0;2.014,-4.7111,0;-1.9903,-8.0366,0;-2.5829,-4.6107,0;2.0114,-5.7111,0;2.5983,-1.5053,0;2.6125,1.5125,0;1.024,-4.8851,0;2.5927,-2.5053,0;6.7718,-5.7236,0;7.2695,-6.5909,0;1.3136,-6.5927,0;7.274,-4.8588,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;4.0049,-7.0165,0;4.0116,-4.4162,0;.8707,2.0185,0;5.5094,-7.0215,0;5.5162,-4.419,0;3.9121,-.2597,0;-.3402,-7.3113,0;-.7775,-4.7479,0;-2.7796,-6.4106,0;3.9191,1.2491,0;.7418,-2.6648,0;.2458,-3.0743,0;2.7956,-4.0212,0;2.6871,-3.3873,0;-.0433,-3.8534,0;.0622,-4.4867,0;1.5565,-2.5293,0;2.506,-4.8002,0;-2.4595,-7.8639,0;-1.521,-8.2093,0;-2.163,-8.5058,0;-2.1982,-4.2913,0;-2.9675,-4.9302,0;-2.9023,-4.2261,0;1.5114,-5.7098,0;2.0101,-6.2111,0;2.0983,-1.5025,0;3.0983,-1.5081,0;3.0244,-2.7577,0;

Duplicates CHEMBL103851_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103851_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103851_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103851_p0_t0.sdf

Formula	C₃₁H₃₂N₄O₃
MW	508.62
InChIKey	LOVQLZWXVWBLPD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.22
logP	6.5089
PSA	94.89
MR	154.426
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.2469
PM7_Total_Energy_ev	-5867.09909
PM7_Electronic_Energy_ev	-56672.59866
PM7_Dipole_Debye	9.13531
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.14
PM7_LUMO_Energy_ev	-1.26
PM7_COSMO_Area_square_ang	523.28
PM7_COSMO_Volue_cubic_ang	626.57
PM7_Electron_Affinity_ev	1.26
PM7_Ionization_Energy_ev	9.14
PM7_Energy_Gap_ev	7.88
PM7_Global_Hardness_ev	3.94
PM7_Global_Softness_ev	0.25380710659898476
PM7_Chemical_Potential_ev	-5.2
PM7_Electronigativity_ev	5.2
PM7_Back_Donation_Energy_ev	-0.985
PM7_Electrophilicity_ev	3.431472081218274
OPENEYE_Name	(3,5-dimethylphenyl)-[(2~{R},4~{S})-2-[(4-nitrophenyl)methyl]-4-(4-quinolylmethylamino)-1-piperidyl]methanone
SMILES	c1ccc2c(c1)c(ccn2)CNC3CCN(C(C3)Cc4ccc(cc4)[N+](=O)[O-])C(=O)c5cc(cc(c5)C)C
Canonical_SMILES	Cc1cc(C)cc(c1)C(=O)N1CC[C@@H](C[C@H]1Cc1ccc(cc1)[N](=O)O)NCc1ccnc2c1cccc2
InChI	1/C31H32N4O3/c1-21-15-22(2)17-25(16-21)31(36)34-14-12-26(19-28(34)18-23-7-9-27(10-8-23)35(37)38)33-20-24-11-13-32-30-6-4-3-5-29(24)30/h3-11,13,15-17,26,28,33H,12,14,18-20H2,1-2H3
InChI_3D	1S/C31H33N4O3/c1-21-15-22(2)17-25(16-21)31(36)34-14-12-26(19-28(34)18-23-7-9-27(10-8-23)35(37)38)33-20-24-11-13-32-30-6-4-3-5-29(24)30/h3-11,13,15-17,26,28,33H,12,14,18-20H2,1-2H3,(H,37,38)/t26-,28+/m0/s1
AuxInfo	1/0/N:28,29,1,2,3,6,4,5,7,8,9,23,13,25,12,10,11,30,24,31,18,19,16,17,15,26,21,27,14,20,22,32,34,33,35,37,36,38/E:(1,2)(7,8)(9,10)(16,17)(21,22)(37,38)/CRV:35.5/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;;;;s9;d3;d10s11;s4d5;d9s14;s10d12;d11s12;d6s14;s7d8;s15;;;s23;s23s24;s24;s18;s19;s16s27;s17;d13s20;s22s25s27;s26s31;s21;s35;d22;d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s34;/rC:;0,1.0089,0;.8707,-.4993,0;4.2566,-6.5845,0;4.2611,-4.8495,0;.8707,1.5185,0;5.2618,-6.5871,0;5.2663,-4.8521,0;3.4805,-.0073,0;-.6596,-6.9266,0;-.9523,-5.2164,0;-2.287,-6.3248,0;3.4848,1.0014,0;1.7371,0,0;-.3101,-5.9897,0;3.7614,-5.7157,0;2.6039,-.5053,0;-1.6448,-7.0981,0;-1.944,-5.38,0;1.7414,1.0089,0;5.7718,-5.721,0;.6758,-5.8225,0;.7375,-3.1648,0;2.364,-3.7688,0;.3875,-4.1071,0;1.724,-3.0004,0;2.014,-4.7111,0;-1.9903,-8.0366,0;-2.5829,-4.6107,0;2.0114,-5.7111,0;2.5983,-1.5053,0;2.6125,1.5125,0;1.024,-4.8851,0;2.5927,-2.5053,0;6.7718,-5.7236,0;7.2695,-6.5909,0;1.3136,-6.5927,0;7.274,-4.8588,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;4.0049,-7.0165,0;4.0116,-4.4162,0;.8707,2.0185,0;5.5094,-7.0215,0;5.5162,-4.419,0;3.9121,-.2597,0;-.3402,-7.3113,0;-.7775,-4.7479,0;-2.7796,-6.4106,0;3.9191,1.2491,0;.7418,-2.6648,0;.2458,-3.0743,0;2.7956,-4.0212,0;2.6871,-3.3873,0;-.0433,-3.8534,0;.0622,-4.4867,0;1.5565,-2.5293,0;2.506,-4.8002,0;-2.4595,-7.8639,0;-1.521,-8.2093,0;-2.163,-8.5058,0;-2.1982,-4.2913,0;-2.9675,-4.9302,0;-2.9023,-4.2261,0;1.5114,-5.7098,0;2.0101,-6.2111,0;2.0983,-1.5025,0;3.0983,-1.5081,0;3.0244,-2.7577,0;
Duplicates	CHEMBL103851_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103851_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103851_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103851_p0_t0.sdf