CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188171_s0_p0 (2530122)

Formula C₂₄H₃₁NO₄

MW 397.51

InChIKey RAFZVKIKTBRTOH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.8

logP 4.5797

PSA 40.16

MR 119.362

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.76556

PM7_Total_Energy_ev -4732.71192

PM7_Electronic_Energy_ev -43478.09143

PM7_Dipole_Debye 2.64444

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.408

PM7_LUMO_Energy_ev -0.322

PM7_COSMO_Area_square_ang 412.49

PM7_COSMO_Volue_cubic_ang 496.34

PM7_Electron_Affinity_ev 0.322

PM7_Ionization_Energy_ev 8.408

PM7_Energy_Gap_ev 8.086

PM7_Global_Hardness_ev 4.043

PM7_Global_Softness_ev 0.24734108335394508

PM7_Chemical_Potential_ev -4.365

PM7_Electronigativity_ev 4.365

PM7_Back_Donation_Energy_ev -1.01075

PM7_Electrophilicity_ev 2.3563226564432354

OPENEYE_Name (6~{S},6~{a}~{R})-1,9,10-trimethoxy-6-methyl-2-[(1~{S})-1-methylpropoxy]-5,6,6~{a},7-tetrahydro-4~{H}-dibenzo[de,g]quinoline

SMILES c1c-2c(cc(c1OC)OC)CC3c4c2c(c(cc4CCN3C)OC(C)CC)OC

Canonical_SMILES CC[C@@H](Oc1cc2CCN([C@H]3c2c(c1OC)c1cc(OC)c(cc1C3)OC)C)C

InChI 1/C24H31NO4/c1-7-14(2)29-21-11-15-8-9-25(3)18-10-16-12-19(26-4)20(27-5)13-17(16)23(22(15)18)24(21)28-6/h11-14,18H,7-10H2,1-6H3

InChI_3D 1S/C24H31NO4/c1-7-14(2)29-21-11-15-8-9-25(3)18-10-16-12-19(26-4)20(27-5)13-17(16)23(22(15)18)24(21)28-6/h11-14,18H,7-10H2,1-6H3/t14-,18+/m0/s1

AuxInfo 1/0/N:17,18,19,21,20,22,23,14,15,13,3,2,1,24,7,6,4,16,10,9,11,8,5,12,25,27,26,28,29/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s4;d2s4;d3;d5s7;s1;s2d9;s3;s5d11;s6;s7;s14;s8s13;;;;;;;s17;s18s23;s15s16s19;s9s20;s10s21;s12s22;s11s24;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;/rC:.8727,1.5179,0;.8749,-.5054,0;4.3484,2.5419,0;1.7483,1.0172,0;2.6179,1.524,0;1.7493,.005,0;4.3547,1.5371,0;3.4933,1.0293,0;.0014,1.0126,0;;3.473,3.0368,0;2.604,2.5267,0;2.6248,-.4979,0;5.2458,1.0402,0;5.2552,.0208,0;3.4985,.0102,0;3.3128,6.2677,0;5.1887,5.0508,0;4.3843,-1.4915,0;-.865,2.5124,0;-.8672,-1.4993,0;1.7222,4.0175,0;3.8198,5.4057,0;4.3268,4.5438,0;4.3788,-.4915,0;-.8648,1.5124,0;-.8664,-.4993,0;1.7328,3.0176,0;3.4649,4.0368,0;.8712,2.0179,0;.876,-1.0054,0;4.7795,2.7952,0;2.9473,-.88,0;2.3044,-.8817,0;5.4107,1.5122,0;5.7391,.9589,0;5.7469,.1115,0;5.4293,-.4479,0;3.9302,.2625,0;2.8818,6.0141,0;3.7437,6.5212,0;3.0592,6.6986,0;4.9352,5.4818,0;5.4422,4.6198,0;5.6197,5.3043,0;4.8843,-1.4887,0;3.8843,-1.4942,0;4.387,-1.9915,0;-.365,2.5125,0;-1.365,2.5122,0;-.8652,3.0124,0;-.3672,-1.4997,0;-1.3672,-1.4989,0;-.8676,-1.9993,0;2.2222,4.0228,0;1.2223,4.0122,0;1.717,4.5175,0;3.3888,5.1522,0;4.2507,5.6592,0;4.5803,4.1128,0;

Duplicates CHEMBL5188171_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188171_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188171_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188171_s0_p0.sdf

Formula	C₂₄H₃₁NO₄
MW	397.51
InChIKey	RAFZVKIKTBRTOH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.8
logP	4.5797
PSA	40.16
MR	119.362
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.76556
PM7_Total_Energy_ev	-4732.71192
PM7_Electronic_Energy_ev	-43478.09143
PM7_Dipole_Debye	2.64444
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.408
PM7_LUMO_Energy_ev	-0.322
PM7_COSMO_Area_square_ang	412.49
PM7_COSMO_Volue_cubic_ang	496.34
PM7_Electron_Affinity_ev	0.322
PM7_Ionization_Energy_ev	8.408
PM7_Energy_Gap_ev	8.086
PM7_Global_Hardness_ev	4.043
PM7_Global_Softness_ev	0.24734108335394508
PM7_Chemical_Potential_ev	-4.365
PM7_Electronigativity_ev	4.365
PM7_Back_Donation_Energy_ev	-1.01075
PM7_Electrophilicity_ev	2.3563226564432354
OPENEYE_Name	(6~{S},6~{a}~{R})-1,9,10-trimethoxy-6-methyl-2-[(1~{S})-1-methylpropoxy]-5,6,6~{a},7-tetrahydro-4~{H}-dibenzo[de,g]quinoline
SMILES	c1c-2c(cc(c1OC)OC)CC3c4c2c(c(cc4CCN3C)OC(C)CC)OC
Canonical_SMILES	CC[C@@H](Oc1cc2CCN([C@H]3c2c(c1OC)c1cc(OC)c(cc1C3)OC)C)C
InChI	1/C24H31NO4/c1-7-14(2)29-21-11-15-8-9-25(3)18-10-16-12-19(26-4)20(27-5)13-17(16)23(22(15)18)24(21)28-6/h11-14,18H,7-10H2,1-6H3
InChI_3D	1S/C24H31NO4/c1-7-14(2)29-21-11-15-8-9-25(3)18-10-16-12-19(26-4)20(27-5)13-17(16)23(22(15)18)24(21)28-6/h11-14,18H,7-10H2,1-6H3/t14-,18+/m0/s1
AuxInfo	1/0/N:17,18,19,21,20,22,23,14,15,13,3,2,1,24,7,6,4,16,10,9,11,8,5,12,25,27,26,28,29/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s4;d2s4;d3;d5s7;s1;s2d9;s3;s5d11;s6;s7;s14;s8s13;;;;;;;s17;s18s23;s15s16s19;s9s20;s10s21;s12s22;s11s24;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;/rC:.8727,1.5179,0;.8749,-.5054,0;4.3484,2.5419,0;1.7483,1.0172,0;2.6179,1.524,0;1.7493,.005,0;4.3547,1.5371,0;3.4933,1.0293,0;.0014,1.0126,0;;3.473,3.0368,0;2.604,2.5267,0;2.6248,-.4979,0;5.2458,1.0402,0;5.2552,.0208,0;3.4985,.0102,0;3.3128,6.2677,0;5.1887,5.0508,0;4.3843,-1.4915,0;-.865,2.5124,0;-.8672,-1.4993,0;1.7222,4.0175,0;3.8198,5.4057,0;4.3268,4.5438,0;4.3788,-.4915,0;-.8648,1.5124,0;-.8664,-.4993,0;1.7328,3.0176,0;3.4649,4.0368,0;.8712,2.0179,0;.876,-1.0054,0;4.7795,2.7952,0;2.9473,-.88,0;2.3044,-.8817,0;5.4107,1.5122,0;5.7391,.9589,0;5.7469,.1115,0;5.4293,-.4479,0;3.9302,.2625,0;2.8818,6.0141,0;3.7437,6.5212,0;3.0592,6.6986,0;4.9352,5.4818,0;5.4422,4.6198,0;5.6197,5.3043,0;4.8843,-1.4887,0;3.8843,-1.4942,0;4.387,-1.9915,0;-.365,2.5125,0;-1.365,2.5122,0;-.8652,3.0124,0;-.3672,-1.4997,0;-1.3672,-1.4989,0;-.8676,-1.9993,0;2.2222,4.0228,0;1.2223,4.0122,0;1.717,4.5175,0;3.3888,5.1522,0;4.2507,5.6592,0;4.5803,4.1128,0;
Duplicates	CHEMBL5188171_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188171_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188171_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188171_s0_p0.sdf