CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108076_p0 (8639)

Formula C₂₄H₃₃N₃O₂

MW 395.54

InChIKey DLMLWLMTUDAVSC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.45

logP 3.4369

PSA 59.57

MR 121.02

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.29524

PM7_Total_Energy_ev -4542.78791

PM7_Electronic_Energy_ev -43599.4724

PM7_Dipole_Debye 3.72771

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.642

PM7_LUMO_Energy_ev 0.139

PM7_COSMO_Area_square_ang 397.55

PM7_COSMO_Volue_cubic_ang 516.14

PM7_Electron_Affinity_ev -0.139

PM7_Ionization_Energy_ev 8.642

PM7_Energy_Gap_ev 8.781

PM7_Global_Hardness_ev 4.3905

PM7_Global_Softness_ev 0.2277644915157727

PM7_Chemical_Potential_ev -4.2515

PM7_Electronigativity_ev 4.2515

PM7_Back_Donation_Energy_ev -1.097625

PM7_Electrophilicity_ev 2.058450318870288

OPENEYE_Name (4~{a}~{R},6~{S},8~{a}~{S})-~{N},~{N}-diethyl-8~{a}-(3-hydroxyphenyl)-3,6-dimethyl-4,4~{a},5,7,8,9-hexahydro-1~{H}-pyrrolo[2,3-g]isoquinoline-2-carboxamide

SMILES c1cc(cc(c1)O)C23Cc4c(c(c([nH]4)C(=O)N(CC)CC)C)CC2CN(CC3)C

Canonical_SMILES CCN(C(=O)c1[nH]c2c(c1C)C[C@@H]1[C@@](C2)(CCN(C1)C)c1cccc(c1)O)CC

InChI 1/C24H33N3O2/c1-5-27(6-2)23(29)22-16(3)20-13-18-15-26(4)11-10-24(18,14-21(20)25-22)17-8-7-9-19(28)12-17/h7-9,12,18,25,28H,5-6,10-11,13-15H2,1-4H3

InChI_3D 1S/C24H33N3O2/c1-5-27(6-2)23(29)22-16(3)20-13-18-15-26(4)11-10-24(18,14-21(20)25-22)17-8-7-9-19(28)12-17/h7-9,12,18,25,28H,5-6,10-11,13-15H2,1-4H3/t18-,24+/m0/s1

AuxInfo 1/0/N:20,21,19,22,23,24,1,2,3,14,15,4,12,13,16,7,5,17,8,6,10,9,11,18,25,26,27,29,28/E:(1,2)(5,6)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;s6;d3s4;d7;d6;s9;s6;s10;;s14;;s12s16;s5s13s14s17;s7;;;;s20;s21;s9s10;s15s16s22;s11s23s24;d11;s8;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s29;/rC:.8657,3.2512,0;.8701,2.2512,0;1.7354,3.7552,0;2.6053,2.254,0;1.7355,1.75,0;3.4722,-1.0081,0;4.4307,-1.3199,0;2.6096,3.2591,0;5.0234,-.5047,0;3.4726,-.0003,0;6.0234,-.505,0;2.6037,-1.5046,0;2.6012,.5067,0;.8679,.5078,0;;.8679,-1.5035,0;1.7371,-1.0057,0;1.7357,0,0;4.7394,-2.2711,0;5.5243,2.0932,0;8.5237,.3602,0;-.8653,-1.5069,0;6.024,1.227,0;7.5237,.3605,0;4.4313,.3108,0;0,-1.0057,0;6.5237,.3608,0;6.5231,-1.3712,0;3.4749,3.7604,0;.4319,3.4999,0;.4375,2.0005,0;1.7332,4.2552,0;3.0379,2.0034,0;2.9242,-1.8884,0;2.2821,-1.8874,0;2.2787,.8888,0;2.9227,.8897,0;.5458,.8902,0;1.19,.8902,0;-.4922,-.0878,0;-.1728,.4692,0;1.1888,-1.887,0;.5468,-1.8868,0;1.3043,-.7552,0;5.215,-2.1167,0;4.2638,-2.4254,0;4.8937,-2.7466,0;5.0912,1.8434,0;5.9573,2.3431,0;5.2744,2.5263,0;8.5238,.8602,0;8.5235,-.1398,0;9.0237,.36,0;-.6147,-1.9396,0;-1.1159,-1.0743,0;-1.298,-1.7575,0;6.4571,1.4769,0;5.5909,.9772,0;7.5235,-.1395,0;7.5238,.8605,0;4.586,.7863,0;3.4741,4.2604,0;

Duplicates CHEMBL108076_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108076_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108076_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108076_p0.sdf

Formula	C₂₄H₃₃N₃O₂
MW	395.54
InChIKey	DLMLWLMTUDAVSC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.45
logP	3.4369
PSA	59.57
MR	121.02
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.29524
PM7_Total_Energy_ev	-4542.78791
PM7_Electronic_Energy_ev	-43599.4724
PM7_Dipole_Debye	3.72771
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.642
PM7_LUMO_Energy_ev	0.139
PM7_COSMO_Area_square_ang	397.55
PM7_COSMO_Volue_cubic_ang	516.14
PM7_Electron_Affinity_ev	-0.139
PM7_Ionization_Energy_ev	8.642
PM7_Energy_Gap_ev	8.781
PM7_Global_Hardness_ev	4.3905
PM7_Global_Softness_ev	0.2277644915157727
PM7_Chemical_Potential_ev	-4.2515
PM7_Electronigativity_ev	4.2515
PM7_Back_Donation_Energy_ev	-1.097625
PM7_Electrophilicity_ev	2.058450318870288
OPENEYE_Name	(4~{a}~{R},6~{S},8~{a}~{S})-~{N},~{N}-diethyl-8~{a}-(3-hydroxyphenyl)-3,6-dimethyl-4,4~{a},5,7,8,9-hexahydro-1~{H}-pyrrolo[2,3-g]isoquinoline-2-carboxamide
SMILES	c1cc(cc(c1)O)C23Cc4c(c(c([nH]4)C(=O)N(CC)CC)C)CC2CN(CC3)C
Canonical_SMILES	CCN(C(=O)c1[nH]c2c(c1C)C[C@@H]1[C@@](C2)(CCN(C1)C)c1cccc(c1)O)CC
InChI	1/C24H33N3O2/c1-5-27(6-2)23(29)22-16(3)20-13-18-15-26(4)11-10-24(18,14-21(20)25-22)17-8-7-9-19(28)12-17/h7-9,12,18,25,28H,5-6,10-11,13-15H2,1-4H3
InChI_3D	1S/C24H33N3O2/c1-5-27(6-2)23(29)22-16(3)20-13-18-15-26(4)11-10-24(18,14-21(20)25-22)17-8-7-9-19(28)12-17/h7-9,12,18,25,28H,5-6,10-11,13-15H2,1-4H3/t18-,24+/m0/s1
AuxInfo	1/0/N:20,21,19,22,23,24,1,2,3,14,15,4,12,13,16,7,5,17,8,6,10,9,11,18,25,26,27,29,28/E:(1,2)(5,6)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;s6;d3s4;d7;d6;s9;s6;s10;;s14;;s12s16;s5s13s14s17;s7;;;;s20;s21;s9s10;s15s16s22;s11s23s24;d11;s8;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s29;/rC:.8657,3.2512,0;.8701,2.2512,0;1.7354,3.7552,0;2.6053,2.254,0;1.7355,1.75,0;3.4722,-1.0081,0;4.4307,-1.3199,0;2.6096,3.2591,0;5.0234,-.5047,0;3.4726,-.0003,0;6.0234,-.505,0;2.6037,-1.5046,0;2.6012,.5067,0;.8679,.5078,0;;.8679,-1.5035,0;1.7371,-1.0057,0;1.7357,0,0;4.7394,-2.2711,0;5.5243,2.0932,0;8.5237,.3602,0;-.8653,-1.5069,0;6.024,1.227,0;7.5237,.3605,0;4.4313,.3108,0;0,-1.0057,0;6.5237,.3608,0;6.5231,-1.3712,0;3.4749,3.7604,0;.4319,3.4999,0;.4375,2.0005,0;1.7332,4.2552,0;3.0379,2.0034,0;2.9242,-1.8884,0;2.2821,-1.8874,0;2.2787,.8888,0;2.9227,.8897,0;.5458,.8902,0;1.19,.8902,0;-.4922,-.0878,0;-.1728,.4692,0;1.1888,-1.887,0;.5468,-1.8868,0;1.3043,-.7552,0;5.215,-2.1167,0;4.2638,-2.4254,0;4.8937,-2.7466,0;5.0912,1.8434,0;5.9573,2.3431,0;5.2744,2.5263,0;8.5238,.8602,0;8.5235,-.1398,0;9.0237,.36,0;-.6147,-1.9396,0;-1.1159,-1.0743,0;-1.298,-1.7575,0;6.4571,1.4769,0;5.5909,.9772,0;7.5235,-.1395,0;7.5238,.8605,0;4.586,.7863,0;3.4741,4.2604,0;
Duplicates	CHEMBL108076_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108076_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108076_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108076_p0.sdf