CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101420_p0 (1499)

Formula C₃₁H₃₉N₃O

MW 469.67

InChIKey CPKCVXZPCSJVIT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 78

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.89

logP 6.9138

PSA 45.23

MR 149.425

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.52615

PM7_Total_Energy_ev -5188.60042

PM7_Electronic_Energy_ev -52371.68742

PM7_Dipole_Debye 4.11127

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.039

PM7_LUMO_Energy_ev -1.005

PM7_COSMO_Area_square_ang 509.34

PM7_COSMO_Volue_cubic_ang 609.72

PM7_Electron_Affinity_ev 1.005

PM7_Ionization_Energy_ev 9.039

PM7_Energy_Gap_ev 8.034

PM7_Global_Hardness_ev 4.017

PM7_Global_Softness_ev 0.24894199651481205

PM7_Chemical_Potential_ev -5.022

PM7_Electronigativity_ev 5.022

PM7_Back_Donation_Energy_ev -1.00425

PM7_Electrophilicity_ev 3.1392188200149365

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

SMILES c1ccc2c(c1)c(ccn2)CNC3CCN(C(C3)CC4CCCCC4)C(=O)c5cc(cc(c5)C)C

Canonical_SMILES Cc1cc(C)cc(c1)C(=O)N1CC[C@@H](C[C@H]1CC1CCCCC1)NCc1ccnc2c1cccc2

InChI 1/C31H39N3O/c1-22-16-23(2)18-26(17-22)31(35)34-15-13-27(20-28(34)19-24-8-4-3-5-9-24)33-21-25-12-14-32-30-11-7-6-10-29(25)30/h6-7,10-12,14,16-18,24,27-28,33H,3-5,8-9,13,15,19-21H2,1-2H3

InChI_3D 1S/C31H39N3O/c1-22-16-23(2)18-26(17-22)31(35)34-15-13-27(20-28(34)19-24-8-4-3-5-9-24)33-21-25-12-14-32-30-11-7-6-10-29(25)30/h6-7,10-12,14,16-18,24,27-28,33H,3-5,8-9,13,15,19-21H2,1-2H3/t27-,28+/m0/s1

AuxInfo 1/0/N:28,29,17,18,19,1,2,20,21,3,4,5,22,9,24,8,6,7,31,23,30,13,14,25,12,11,26,27,10,15,16,32,34,33,35/E:(1,2)(4,5)(8,9)(17,18)(22,23)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;s5;d3;d6s7;d5s10;s6d8;d7s8;d4s10;s11;;s17;s17;s18;s19;;;s22;s20s21;s22s23;s23;s13;s14;s12;s25s27;d9s15;s16s24s27;s26s30;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s34;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;3.4805,-.0073,0;6.104,-5.2597,0;5.7974,-6.9675,0;7.4296,-6.3792,0;3.4848,1.0014,0;1.7371,0,0;5.4565,-6.0218,0;2.6039,-.5053,0;7.0888,-5.4336,0;6.7856,-7.151,0;1.7414,1.0089,0;4.4725,-5.8437,0;-1.6032,-6.8366,0;-.6197,-7.0177,0;-1.9436,-5.8963,0;.03,-6.2506,0;-1.294,-5.1293,0;4.4405,-3.1854,0;2.8074,-3.7713,0;4.78,-4.1316,0;-.3039,-5.3026,0;3.456,-3.0101,0;3.1469,-4.7175,0;7.7329,-4.6686,0;7.1247,-8.0918,0;2.5983,-1.5053,0;1.4215,-5.01,0;2.6125,1.5125,0;4.1349,-4.9024,0;2.5927,-2.5053,0;3.8262,-6.6067,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;3.9121,-.2597,0;5.9345,-4.7893,0;5.4736,-7.3485,0;7.922,-6.4662,0;3.9191,1.2491,0;-2.0959,-6.9217,0;-1.606,-7.3366,0;-.7938,-7.4864,0;-.1881,-7.2701,0;-2.2636,-5.5121,0;-2.3773,-6.1452,0;.3488,-6.6358,0;.4651,-6.0044,0;-1.1226,-4.6596,0;-1.7263,-4.8782,0;4.4419,-2.6854,0;4.9332,-3.1004,0;2.373,-4.0189,0;2.4886,-3.3862,0;5.2136,-3.8827,0;5.1011,-4.5148,0;-.3026,-4.8026,0;3.6287,-2.5409,0;3.1426,-5.2174,0;8.1153,-4.9907,0;7.3504,-4.3466,0;8.0549,-4.2862,0;6.6543,-8.2613,0;7.2942,-8.5621,0;7.595,-7.9222,0;2.0983,-1.5025,0;3.0983,-1.5081,0;1.3379,-4.517,0;1.5051,-5.503,0;2.1583,-2.7529,0;

Duplicates CHEMBL101420_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101420_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101420_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101420_p0.sdf

Formula	C₃₁H₃₉N₃O
MW	469.67
InChIKey	CPKCVXZPCSJVIT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	78
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.89
logP	6.9138
PSA	45.23
MR	149.425
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.52615
PM7_Total_Energy_ev	-5188.60042
PM7_Electronic_Energy_ev	-52371.68742
PM7_Dipole_Debye	4.11127
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.039
PM7_LUMO_Energy_ev	-1.005
PM7_COSMO_Area_square_ang	509.34
PM7_COSMO_Volue_cubic_ang	609.72
PM7_Electron_Affinity_ev	1.005
PM7_Ionization_Energy_ev	9.039
PM7_Energy_Gap_ev	8.034
PM7_Global_Hardness_ev	4.017
PM7_Global_Softness_ev	0.24894199651481205
PM7_Chemical_Potential_ev	-5.022
PM7_Electronigativity_ev	5.022
PM7_Back_Donation_Energy_ev	-1.00425
PM7_Electrophilicity_ev	3.1392188200149365
OPENEYE_Name	[(2~{R},4~{S})-2-(cyclohexylmethyl)-4-(4-quinolylmethylamino)-1-piperidyl]-(3,5-dimethylphenyl)methanone
SMILES	c1ccc2c(c1)c(ccn2)CNC3CCN(C(C3)CC4CCCCC4)C(=O)c5cc(cc(c5)C)C
Canonical_SMILES	Cc1cc(C)cc(c1)C(=O)N1CC[C@@H](C[C@H]1CC1CCCCC1)NCc1ccnc2c1cccc2
InChI	1/C31H39N3O/c1-22-16-23(2)18-26(17-22)31(35)34-15-13-27(20-28(34)19-24-8-4-3-5-9-24)33-21-25-12-14-32-30-11-7-6-10-29(25)30/h6-7,10-12,14,16-18,24,27-28,33H,3-5,8-9,13,15,19-21H2,1-2H3
InChI_3D	1S/C31H39N3O/c1-22-16-23(2)18-26(17-22)31(35)34-15-13-27(20-28(34)19-24-8-4-3-5-9-24)33-21-25-12-14-32-30-11-7-6-10-29(25)30/h6-7,10-12,14,16-18,24,27-28,33H,3-5,8-9,13,15,19-21H2,1-2H3/t27-,28+/m0/s1
AuxInfo	1/0/N:28,29,17,18,19,1,2,20,21,3,4,5,22,9,24,8,6,7,31,23,30,13,14,25,12,11,26,27,10,15,16,32,34,33,35/E:(1,2)(4,5)(8,9)(17,18)(22,23)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;s5;d3;d6s7;d5s10;s6d8;d7s8;d4s10;s11;;s17;s17;s18;s19;;;s22;s20s21;s22s23;s23;s13;s14;s12;s25s27;d9s15;s16s24s27;s26s30;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s34;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;3.4805,-.0073,0;6.104,-5.2597,0;5.7974,-6.9675,0;7.4296,-6.3792,0;3.4848,1.0014,0;1.7371,0,0;5.4565,-6.0218,0;2.6039,-.5053,0;7.0888,-5.4336,0;6.7856,-7.151,0;1.7414,1.0089,0;4.4725,-5.8437,0;-1.6032,-6.8366,0;-.6197,-7.0177,0;-1.9436,-5.8963,0;.03,-6.2506,0;-1.294,-5.1293,0;4.4405,-3.1854,0;2.8074,-3.7713,0;4.78,-4.1316,0;-.3039,-5.3026,0;3.456,-3.0101,0;3.1469,-4.7175,0;7.7329,-4.6686,0;7.1247,-8.0918,0;2.5983,-1.5053,0;1.4215,-5.01,0;2.6125,1.5125,0;4.1349,-4.9024,0;2.5927,-2.5053,0;3.8262,-6.6067,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;3.9121,-.2597,0;5.9345,-4.7893,0;5.4736,-7.3485,0;7.922,-6.4662,0;3.9191,1.2491,0;-2.0959,-6.9217,0;-1.606,-7.3366,0;-.7938,-7.4864,0;-.1881,-7.2701,0;-2.2636,-5.5121,0;-2.3773,-6.1452,0;.3488,-6.6358,0;.4651,-6.0044,0;-1.1226,-4.6596,0;-1.7263,-4.8782,0;4.4419,-2.6854,0;4.9332,-3.1004,0;2.373,-4.0189,0;2.4886,-3.3862,0;5.2136,-3.8827,0;5.1011,-4.5148,0;-.3026,-4.8026,0;3.6287,-2.5409,0;3.1426,-5.2174,0;8.1153,-4.9907,0;7.3504,-4.3466,0;8.0549,-4.2862,0;6.6543,-8.2613,0;7.2942,-8.5621,0;7.595,-7.9222,0;2.0983,-1.5025,0;3.0983,-1.5081,0;1.3379,-4.517,0;1.5051,-5.503,0;2.1583,-2.7529,0;
Duplicates	CHEMBL101420_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101420_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101420_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101420_p0.sdf