CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188171_s0_p7 (2530123)

Formula C₂₄H₃₂NO₄

MW 398.52

InChIKey RAFZVKIKTBRTOH-DRJICQSENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.8

logP 4.7939

PSA 41.36

MR 120.325

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.12007

PM7_Total_Energy_ev -4739.88034

PM7_Electronic_Energy_ev -43891.85705

PM7_Dipole_Debye 16.26272

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.103

PM7_LUMO_Energy_ev -3.603

PM7_COSMO_Area_square_ang 415.12

PM7_COSMO_Volue_cubic_ang 499.84

PM7_Electron_Affinity_ev 3.603

PM7_Ionization_Energy_ev 11.103

PM7_Energy_Gap_ev 7.5

PM7_Global_Hardness_ev 3.75

PM7_Global_Softness_ev 0.26666666666666666

PM7_Chemical_Potential_ev -7.353

PM7_Electronigativity_ev 7.353

PM7_Back_Donation_Energy_ev -0.9375

PM7_Electrophilicity_ev 7.2088812

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]quinolin-6-ium

SMILES c1c-2c(cc(c1OC)OC)CC3c4c2c(c(cc4CC[NH+]3C)OC(C)CC)OC

Canonical_SMILES CC[C@@H](Oc1cc2CC[N@@H+]([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/p+1/fC24H32NO4/h25H/q+1

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/p+1/t14-,18+/m0/s1

AuxInfo 1/1/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/F:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/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;5.511,-1.8259,0;-.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;5.1297,-2.1494,0;5.8922,-1.5024,0;5.8344,-2.2072,0;-.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;4.0595,-.8763,0;

Duplicates CHEMBL5188171_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188171_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188171_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188171_s0_p7.sdf

Formula	C₂₄H₃₂NO₄
MW	398.52
InChIKey	RAFZVKIKTBRTOH-DRJICQSENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.8
logP	4.7939
PSA	41.36
MR	120.325
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.12007
PM7_Total_Energy_ev	-4739.88034
PM7_Electronic_Energy_ev	-43891.85705
PM7_Dipole_Debye	16.26272
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.103
PM7_LUMO_Energy_ev	-3.603
PM7_COSMO_Area_square_ang	415.12
PM7_COSMO_Volue_cubic_ang	499.84
PM7_Electron_Affinity_ev	3.603
PM7_Ionization_Energy_ev	11.103
PM7_Energy_Gap_ev	7.5
PM7_Global_Hardness_ev	3.75
PM7_Global_Softness_ev	0.26666666666666666
PM7_Chemical_Potential_ev	-7.353
PM7_Electronigativity_ev	7.353
PM7_Back_Donation_Energy_ev	-0.9375
PM7_Electrophilicity_ev	7.2088812
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]quinolin-6-ium
SMILES	c1c-2c(cc(c1OC)OC)CC3c4c2c(c(cc4CC[NH+]3C)OC(C)CC)OC
Canonical_SMILES	CC[C@@H](Oc1cc2CC[N@@H+]([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/p+1/fC24H32NO4/h25H/q+1
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/p+1/t14-,18+/m0/s1
AuxInfo	1/1/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/F:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/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;5.511,-1.8259,0;-.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;5.1297,-2.1494,0;5.8922,-1.5024,0;5.8344,-2.2072,0;-.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;4.0595,-.8763,0;
Duplicates	CHEMBL5188171_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188171_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188171_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188171_s0_p7.sdf