CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101623_p0 (1733)

Formula C₂₃H₃₁N₃O₂

MW 381.52

InChIKey NUVXFIRXXODNLS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 5

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 2.05

logP 3.0468

PSA 59.57

MR 116.213

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.50116

PM7_Total_Energy_ev -4392.6209

PM7_Electronic_Energy_ev -40448.78014

PM7_Dipole_Debye 4.95014

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.661

PM7_LUMO_Energy_ev 0.242

PM7_COSMO_Area_square_ang 404.53

PM7_COSMO_Volue_cubic_ang 483.55

PM7_Electron_Affinity_ev -0.242

PM7_Ionization_Energy_ev 8.661

PM7_Energy_Gap_ev 8.903

PM7_Global_Hardness_ev 4.4515

PM7_Global_Softness_ev 0.2246433786364147

PM7_Chemical_Potential_ev -4.2095

PM7_Electronigativity_ev 4.2095

PM7_Back_Donation_Energy_ev -1.112875

PM7_Electrophilicity_ev 1.9903280074132315

OPENEYE_Name (4~{a}~{R},6~{S},8~{a}~{S})-6-ethyl-8~{a}-(3-hydroxyphenyl)-~{N},~{N},3-trimethyl-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(C)C)C)CC2CN(CC3)CC

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

InChI 1/C23H31N3O2/c1-5-26-10-9-23(16-7-6-8-18(27)11-16)13-20-19(12-17(23)14-26)15(2)21(24-20)22(28)25(3)4/h6-8,11,17,24,27H,5,9-10,12-14H2,1-4H3

InChI_3D 1S/C23H31N3O2/c1-5-26-10-9-23(16-7-6-8-18(27)11-16)13-20-19(12-17(23)14-26)15(2)21(24-20)22(28)25(3)4/h6-8,11,17,24,27H,5,9-10,12-14H2,1-4H3/t17-,23+/m0/s1

AuxInfo 1/0/N:20,19,21,22,23,1,2,3,14,15,4,12,13,16,7,5,17,8,6,10,9,11,18,24,26,25,28,27/E:(3,4)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;s6;d3s4;d7;d6;s9;s6;s10;;s14;;s12s16;s5s13s14s17;s7;;;;s20;s9s10;s15s16s23;s11s21s22;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;s28;/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;6.024,1.227,0;7.5237,.3605,0;-.8653,-1.5069,0;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;5.5909,.9772,0;6.4571,1.4769,0;5.7741,1.6601,0;7.5238,.8605,0;7.5235,-.1395,0;8.0237,.3603,0;-1.1159,-1.0743,0;-.6147,-1.9396,0;4.586,.7863,0;3.4741,4.2604,0;

Duplicates CHEMBL101623_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101623_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101623_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101623_p0.sdf

Formula	C₂₃H₃₁N₃O₂
MW	381.52
InChIKey	NUVXFIRXXODNLS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	5
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	2.05
logP	3.0468
PSA	59.57
MR	116.213
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.50116
PM7_Total_Energy_ev	-4392.6209
PM7_Electronic_Energy_ev	-40448.78014
PM7_Dipole_Debye	4.95014
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.661
PM7_LUMO_Energy_ev	0.242
PM7_COSMO_Area_square_ang	404.53
PM7_COSMO_Volue_cubic_ang	483.55
PM7_Electron_Affinity_ev	-0.242
PM7_Ionization_Energy_ev	8.661
PM7_Energy_Gap_ev	8.903
PM7_Global_Hardness_ev	4.4515
PM7_Global_Softness_ev	0.2246433786364147
PM7_Chemical_Potential_ev	-4.2095
PM7_Electronigativity_ev	4.2095
PM7_Back_Donation_Energy_ev	-1.112875
PM7_Electrophilicity_ev	1.9903280074132315
OPENEYE_Name	(4~{a}~{R},6~{S},8~{a}~{S})-6-ethyl-8~{a}-(3-hydroxyphenyl)-~{N},~{N},3-trimethyl-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(C)C)C)CC2CN(CC3)CC
Canonical_SMILES	CCN1CC[C@]2([C@H](C1)Cc1c(C2)[nH]c(c1C)C(=O)N(C)C)c1cccc(c1)O
InChI	1/C23H31N3O2/c1-5-26-10-9-23(16-7-6-8-18(27)11-16)13-20-19(12-17(23)14-26)15(2)21(24-20)22(28)25(3)4/h6-8,11,17,24,27H,5,9-10,12-14H2,1-4H3
InChI_3D	1S/C23H31N3O2/c1-5-26-10-9-23(16-7-6-8-18(27)11-16)13-20-19(12-17(23)14-26)15(2)21(24-20)22(28)25(3)4/h6-8,11,17,24,27H,5,9-10,12-14H2,1-4H3/t17-,23+/m0/s1
AuxInfo	1/0/N:20,19,21,22,23,1,2,3,14,15,4,12,13,16,7,5,17,8,6,10,9,11,18,24,26,25,28,27/E:(3,4)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;s6;d3s4;d7;d6;s9;s6;s10;;s14;;s12s16;s5s13s14s17;s7;;;;s20;s9s10;s15s16s23;s11s21s22;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;s28;/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;6.024,1.227,0;7.5237,.3605,0;-.8653,-1.5069,0;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;5.5909,.9772,0;6.4571,1.4769,0;5.7741,1.6601,0;7.5238,.8605,0;7.5235,-.1395,0;8.0237,.3603,0;-1.1159,-1.0743,0;-.6147,-1.9396,0;4.586,.7863,0;3.4741,4.2604,0;
Duplicates	CHEMBL101623_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101623_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101623_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101623_p0.sdf