CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185086_p0 (2526841)

Formula C₂₄H₂₉NO₄

MW 395.5

InChIKey UBTWSKFVLXHLNQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

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 4.14

logP 4.1912

PSA 40.16

MR 117.248

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.54085

PM7_Total_Energy_ev -4704.2166

PM7_Electronic_Energy_ev -42183.15581

PM7_Dipole_Debye 2.55262

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.384

PM7_LUMO_Energy_ev -0.295

PM7_COSMO_Area_square_ang 413.48

PM7_COSMO_Volue_cubic_ang 488.53

PM7_Electron_Affinity_ev 0.295

PM7_Ionization_Energy_ev 8.384

PM7_Energy_Gap_ev 8.089

PM7_Global_Hardness_ev 4.0445

PM7_Global_Softness_ev 0.2472493509704537

PM7_Chemical_Potential_ev -4.3395

PM7_Electronigativity_ev 4.3395

PM7_Back_Donation_Energy_ev -1.011125

PM7_Electrophilicity_ev 2.328008437384102

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

SMILES c1c-2c(cc(c1OC)OC)CC3c4c2c(c(cc4CCN3C)OCC5CC5)OC

Canonical_SMILES COc1c(OCC2CC2)cc2c3c1c1cc(OC)c(cc1C[C@@H]3N(CC2)C)OC

InChI 1/C24H29NO4/c1-25-8-7-15-10-21(29-13-14-5-6-14)24(28-4)23-17-12-20(27-3)19(26-2)11-16(17)9-18(25)22(15)23/h10-12,14,18H,5-9,13H2,1-4H3

InChI_3D 1S/C24H29NO4/c1-25-8-7-15-10-21(29-13-14-5-6-14)24(28-4)23-17-12-20(27-3)19(26-2)11-16(17)9-18(25)22(15)23/h10-12,14,18H,5-9,13H2,1-4H3/t18-/m0/s1

AuxInfo 1/0/N:20,22,21,23,15,16,14,17,13,3,2,1,24,19,7,6,4,18,10,9,11,8,5,12,25,27,26,28,29/E:(5,6)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s4;d2s4;d3;d5s7;s1;s2d9;s3;s5d11;s6;s7;;s15;s14;s8s13;s15s16;;;;;s19;s17s18s20;s9s21;s10s22;s12s23;s11s24;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;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;5.4856,6.37,0;6.4718,6.2047,0;5.2552,.0208,0;3.4985,.0102,0;5.8352,5.4311,0;4.3843,-1.4915,0;-.865,2.5124,0;-.8672,-1.4993,0;1.7222,4.0175,0;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;5.4815,6.87,0;4.9938,6.2793,0;6.9071,5.9587,0;6.6386,6.676,0;5.7469,.1115,0;5.4293,-.4479,0;3.9302,.2625,0;6.16,5.0509,0;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;4.0733,4.9748,0;4.5803,4.1128,0;

Duplicates CHEMBL5185086_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185086_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185086_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185086_p0.sdf

Formula	C₂₄H₂₉NO₄
MW	395.5
InChIKey	UBTWSKFVLXHLNQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
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	4.14
logP	4.1912
PSA	40.16
MR	117.248
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.54085
PM7_Total_Energy_ev	-4704.2166
PM7_Electronic_Energy_ev	-42183.15581
PM7_Dipole_Debye	2.55262
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.384
PM7_LUMO_Energy_ev	-0.295
PM7_COSMO_Area_square_ang	413.48
PM7_COSMO_Volue_cubic_ang	488.53
PM7_Electron_Affinity_ev	0.295
PM7_Ionization_Energy_ev	8.384
PM7_Energy_Gap_ev	8.089
PM7_Global_Hardness_ev	4.0445
PM7_Global_Softness_ev	0.2472493509704537
PM7_Chemical_Potential_ev	-4.3395
PM7_Electronigativity_ev	4.3395
PM7_Back_Donation_Energy_ev	-1.011125
PM7_Electrophilicity_ev	2.328008437384102
OPENEYE_Name	(6~{S},6~{a}~{S})-2-(cyclopropylmethoxy)-1,9,10-trimethoxy-6-methyl-5,6,6~{a},7-tetrahydro-4~{H}-dibenzo[de,g]quinoline
SMILES	c1c-2c(cc(c1OC)OC)CC3c4c2c(c(cc4CCN3C)OCC5CC5)OC
Canonical_SMILES	COc1c(OCC2CC2)cc2c3c1c1cc(OC)c(cc1C[C@@H]3N(CC2)C)OC
InChI	1/C24H29NO4/c1-25-8-7-15-10-21(29-13-14-5-6-14)24(28-4)23-17-12-20(27-3)19(26-2)11-16(17)9-18(25)22(15)23/h10-12,14,18H,5-9,13H2,1-4H3
InChI_3D	1S/C24H29NO4/c1-25-8-7-15-10-21(29-13-14-5-6-14)24(28-4)23-17-12-20(27-3)19(26-2)11-16(17)9-18(25)22(15)23/h10-12,14,18H,5-9,13H2,1-4H3/t18-/m0/s1
AuxInfo	1/0/N:20,22,21,23,15,16,14,17,13,3,2,1,24,19,7,6,4,18,10,9,11,8,5,12,25,27,26,28,29/E:(5,6)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s4;d2s4;d3;d5s7;s1;s2d9;s3;s5d11;s6;s7;;s15;s14;s8s13;s15s16;;;;;s19;s17s18s20;s9s21;s10s22;s12s23;s11s24;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;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;5.4856,6.37,0;6.4718,6.2047,0;5.2552,.0208,0;3.4985,.0102,0;5.8352,5.4311,0;4.3843,-1.4915,0;-.865,2.5124,0;-.8672,-1.4993,0;1.7222,4.0175,0;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;5.4815,6.87,0;4.9938,6.2793,0;6.9071,5.9587,0;6.6386,6.676,0;5.7469,.1115,0;5.4293,-.4479,0;3.9302,.2625,0;6.16,5.0509,0;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;4.0733,4.9748,0;4.5803,4.1128,0;
Duplicates	CHEMBL5185086_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185086_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185086_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185086_p0.sdf