CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100729_p0 (771)

Formula C₂₅H₃₅N₃O₂

MW 409.57

InChIKey LCXJNOQXEGZLDX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 7

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 2.85

logP 3.827

PSA 59.57

MR 125.827

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.74623

PM7_Total_Energy_ev -4692.7109

PM7_Electronic_Energy_ev -45898.43521

PM7_Dipole_Debye 3.64697

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.639

PM7_LUMO_Energy_ev 0.147

PM7_COSMO_Area_square_ang 415.64

PM7_COSMO_Volue_cubic_ang 536.68

PM7_Electron_Affinity_ev -0.147

PM7_Ionization_Energy_ev 8.639

PM7_Energy_Gap_ev 8.786

PM7_Global_Hardness_ev 4.393

PM7_Global_Softness_ev 0.22763487366264512

PM7_Chemical_Potential_ev -4.246

PM7_Electronigativity_ev 4.246

PM7_Back_Donation_Energy_ev -1.09825

PM7_Electrophilicity_ev 2.051959480992488

OPENEYE_Name (4~{a}~{R},6~{S},8~{a}~{S})-~{N},~{N},6-triethyl-8~{a}-(3-hydroxyphenyl)-3-methyl-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)CC

Canonical_SMILES CCN1CC[C@]2([C@H](C1)Cc1c(C2)[nH]c(c1C)C(=O)N(CC)CC)c1cccc(c1)O

InChI 1/C25H35N3O2/c1-5-27-12-11-25(18-9-8-10-20(29)13-18)15-22-21(14-19(25)16-27)17(4)23(26-22)24(30)28(6-2)7-3/h8-10,13,19,26,29H,5-7,11-12,14-16H2,1-4H3

InChI_3D 1S/C25H35N3O2/c1-5-27-12-11-25(18-9-8-10-20(29)13-18)15-22-21(14-19(25)16-27)17(4)23(26-22)24(30)28(6-2)7-3/h8-10,13,19,26,29H,5-7,11-12,14-16H2,1-4H3/t19-,25+/m0/s1

AuxInfo 1/0/N:20,21,22,19,23,24,25,1,2,3,14,15,4,12,13,16,7,5,17,8,6,10,9,11,18,26,27,28,30,29/E:(2,3)(6,7)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;s6;d3s4;d7;d6;s9;s6;s10;;s14;;s12s16;s5s13s14s17;s7;;;;s20;s21;s22;s9s10;s15s16s23;s11s24s25;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;s25;s26;s30;/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;-1.7306,-2.0082,0;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;-1.48,-2.4408,0;-1.9812,-1.5755,0;-2.1633,-2.2588,0;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;-1.1159,-1.0743,0;-.6147,-1.9396,0;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 CHEMBL100729_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100729_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100729_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100729_p0.sdf

Formula	C₂₅H₃₅N₃O₂
MW	409.57
InChIKey	LCXJNOQXEGZLDX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	7
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	2.85
logP	3.827
PSA	59.57
MR	125.827
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.74623
PM7_Total_Energy_ev	-4692.7109
PM7_Electronic_Energy_ev	-45898.43521
PM7_Dipole_Debye	3.64697
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.639
PM7_LUMO_Energy_ev	0.147
PM7_COSMO_Area_square_ang	415.64
PM7_COSMO_Volue_cubic_ang	536.68
PM7_Electron_Affinity_ev	-0.147
PM7_Ionization_Energy_ev	8.639
PM7_Energy_Gap_ev	8.786
PM7_Global_Hardness_ev	4.393
PM7_Global_Softness_ev	0.22763487366264512
PM7_Chemical_Potential_ev	-4.246
PM7_Electronigativity_ev	4.246
PM7_Back_Donation_Energy_ev	-1.09825
PM7_Electrophilicity_ev	2.051959480992488
OPENEYE_Name	(4~{a}~{R},6~{S},8~{a}~{S})-~{N},~{N},6-triethyl-8~{a}-(3-hydroxyphenyl)-3-methyl-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)CC
Canonical_SMILES	CCN1CC[C@]2([C@H](C1)Cc1c(C2)[nH]c(c1C)C(=O)N(CC)CC)c1cccc(c1)O
InChI	1/C25H35N3O2/c1-5-27-12-11-25(18-9-8-10-20(29)13-18)15-22-21(14-19(25)16-27)17(4)23(26-22)24(30)28(6-2)7-3/h8-10,13,19,26,29H,5-7,11-12,14-16H2,1-4H3
InChI_3D	1S/C25H35N3O2/c1-5-27-12-11-25(18-9-8-10-20(29)13-18)15-22-21(14-19(25)16-27)17(4)23(26-22)24(30)28(6-2)7-3/h8-10,13,19,26,29H,5-7,11-12,14-16H2,1-4H3/t19-,25+/m0/s1
AuxInfo	1/0/N:20,21,22,19,23,24,25,1,2,3,14,15,4,12,13,16,7,5,17,8,6,10,9,11,18,26,27,28,30,29/E:(2,3)(6,7)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;s6;d3s4;d7;d6;s9;s6;s10;;s14;;s12s16;s5s13s14s17;s7;;;;s20;s21;s22;s9s10;s15s16s23;s11s24s25;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;s25;s26;s30;/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;-1.7306,-2.0082,0;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;-1.48,-2.4408,0;-1.9812,-1.5755,0;-2.1633,-2.2588,0;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;-1.1159,-1.0743,0;-.6147,-1.9396,0;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	CHEMBL100729_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100729_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100729_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100729_p0.sdf