CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6066_p7 (2659)

Formula C₁₉H₂₂NO₃

MW 312.39

InChIKey RQCOQZNIQLKGTN-PMANEVDDNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.55

logP 3.3136

PSA 43.13

MR 94.9427

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 68.92911

PM7_Total_Energy_ev -3695.63495

PM7_Electronic_Energy_ev -29942.11989

PM7_Dipole_Debye 11.4295

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.335

PM7_LUMO_Energy_ev -3.623

PM7_COSMO_Area_square_ang 320.61

PM7_COSMO_Volue_cubic_ang 368.5

PM7_Electron_Affinity_ev 3.623

PM7_Ionization_Energy_ev 11.335

PM7_Energy_Gap_ev 7.712

PM7_Global_Hardness_ev 3.856

PM7_Global_Softness_ev 0.25933609958506226

PM7_Chemical_Potential_ev -7.479

PM7_Electronigativity_ev 7.479

PM7_Back_Donation_Energy_ev -0.964

PM7_Electrophilicity_ev 7.253039548755186

OPENEYE_Name (6~{S},6~{a}~{S})-2,11-dimethoxy-6-methyl-5,6,6~{a},7-tetrahydro-4~{H}-dibenzo[de,g]quinolin-6-ium-1-ol

SMILES c1cc2c(c(c1)OC)-c3c4c(cc(c3O)OC)CC[NH+](C4C2)C

Canonical_SMILES COc1cc2CC[N@@H+]([C@@H]3c2c(c1O)c1c(OC)cccc1C3)C

InChI 1/C19H21NO3/c1-20-8-7-12-10-15(23-3)19(21)18-16(12)13(20)9-11-5-4-6-14(22-2)17(11)18/h4-6,10,13,21H,7-9H2,1-3H3/p+1/fC19H22NO3/h20H/q+1

InChI_3D 1S/C19H21NO3/c1-20-8-7-12-10-15(23-3)19(21)18-16(12)13(20)9-11-5-4-6-14(22-2)17(11)18/h4-6,10,13,21H,7-9H2,1-3H3/p+1/t13-/m0/s1

AuxInfo 1/1/N:17,18,19,1,2,3,14,15,13,4,7,8,16,10,11,9,5,6,12,20,21,22,23/F:m/rA:45cCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s2d5;d4;d6s8;d3s5;s4;s6d11;s7;s8;s14;s9s13;;;;s15s16s17;s12;s10s18;s11s19;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s21;s20;/rC:;.8749,-.5054,0;.0014,1.0126,0;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;.8727,1.5179,0;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;5.511,-1.8259,0;.0021,3.0153,0;4.3268,4.5438,0;4.3788,-.4915,0;1.7328,3.0176,0;.8697,2.5179,0;3.4649,4.0368,0;-.4332,-.2496,0;.876,-1.0054,0;-.4317,1.2625,0;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;5.8922,-1.5024,0;5.1297,-2.1494,0;5.8344,-2.2072,0;.2508,3.449,0;-.2466,2.5815,0;-.4317,3.2639,0;4.0733,4.9748,0;4.5803,4.1128,0;4.7578,4.7973,0;1.7275,3.5175,0;4.0595,-.8763,0;

Duplicates ChEBI6066_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6066_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6066_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6066_p7.sdf

Formula	C₁₉H₂₂NO₃
MW	312.39
InChIKey	RQCOQZNIQLKGTN-PMANEVDDNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.55
logP	3.3136
PSA	43.13
MR	94.9427
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	68.92911
PM7_Total_Energy_ev	-3695.63495
PM7_Electronic_Energy_ev	-29942.11989
PM7_Dipole_Debye	11.4295
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.335
PM7_LUMO_Energy_ev	-3.623
PM7_COSMO_Area_square_ang	320.61
PM7_COSMO_Volue_cubic_ang	368.5
PM7_Electron_Affinity_ev	3.623
PM7_Ionization_Energy_ev	11.335
PM7_Energy_Gap_ev	7.712
PM7_Global_Hardness_ev	3.856
PM7_Global_Softness_ev	0.25933609958506226
PM7_Chemical_Potential_ev	-7.479
PM7_Electronigativity_ev	7.479
PM7_Back_Donation_Energy_ev	-0.964
PM7_Electrophilicity_ev	7.253039548755186
OPENEYE_Name	(6~{S},6~{a}~{S})-2,11-dimethoxy-6-methyl-5,6,6~{a},7-tetrahydro-4~{H}-dibenzo[de,g]quinolin-6-ium-1-ol
SMILES	c1cc2c(c(c1)OC)-c3c4c(cc(c3O)OC)CC[NH+](C4C2)C
Canonical_SMILES	COc1cc2CC[N@@H+]([C@@H]3c2c(c1O)c1c(OC)cccc1C3)C
InChI	1/C19H21NO3/c1-20-8-7-12-10-15(23-3)19(21)18-16(12)13(20)9-11-5-4-6-14(22-2)17(11)18/h4-6,10,13,21H,7-9H2,1-3H3/p+1/fC19H22NO3/h20H/q+1
InChI_3D	1S/C19H21NO3/c1-20-8-7-12-10-15(23-3)19(21)18-16(12)13(20)9-11-5-4-6-14(22-2)17(11)18/h4-6,10,13,21H,7-9H2,1-3H3/p+1/t13-/m0/s1
AuxInfo	1/1/N:17,18,19,1,2,3,14,15,13,4,7,8,16,10,11,9,5,6,12,20,21,22,23/F:m/rA:45cCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s2d5;d4;d6s8;d3s5;s4;s6d11;s7;s8;s14;s9s13;;;;s15s16s17;s12;s10s18;s11s19;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s21;s20;/rC:;.8749,-.5054,0;.0014,1.0126,0;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;.8727,1.5179,0;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;5.511,-1.8259,0;.0021,3.0153,0;4.3268,4.5438,0;4.3788,-.4915,0;1.7328,3.0176,0;.8697,2.5179,0;3.4649,4.0368,0;-.4332,-.2496,0;.876,-1.0054,0;-.4317,1.2625,0;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;5.8922,-1.5024,0;5.1297,-2.1494,0;5.8344,-2.2072,0;.2508,3.449,0;-.2466,2.5815,0;-.4317,3.2639,0;4.0733,4.9748,0;4.5803,4.1128,0;4.7578,4.7973,0;1.7275,3.5175,0;4.0595,-.8763,0;
Duplicates	ChEBI6066_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6066_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6066_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6066_p7.sdf