CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3932_p7 (1572)

Formula C₂₄H₂₈NO₃

MW 378.49

InChIKey RSHYSOGXGSUUIJ-XAMRCELENA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.76

logP 5.0815

PSA 32.13

MR 118.443

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.23302

PM7_Total_Energy_ev -4390.81406

PM7_Electronic_Energy_ev -38493.89358

PM7_Dipole_Debye 14.15724

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.906

PM7_LUMO_Energy_ev -3.668

PM7_COSMO_Area_square_ang 395.15

PM7_COSMO_Volue_cubic_ang 459.52

PM7_Electron_Affinity_ev 3.668

PM7_Ionization_Energy_ev 10.906

PM7_Energy_Gap_ev 7.238

PM7_Global_Hardness_ev 3.619

PM7_Global_Softness_ev 0.27631942525559544

PM7_Chemical_Potential_ev -7.287

PM7_Electronigativity_ev 7.287

PM7_Back_Donation_Energy_ev -0.90475

PM7_Electrophilicity_ev 7.336331721470019

OPENEYE_Name (10~{R},14~{a}~{R})-2,3,6-trimethoxy-9,10,11,12,13,14,14~{a},15-octahydrophenanthro[9,10-b]quinolizin-10-ium

SMILES c1cc(cc2c1c3c(c4c2cc(c(c4)OC)OC)CC5CCCC[NH+]5C3)OC

Canonical_SMILES COc1ccc2c(c1)c1cc(OC)c(cc1c1c2C[N@H+]2CCCC[C@@H]2C1)OC

InChI 1/C24H27NO3/c1-26-16-7-8-17-19(11-16)21-13-24(28-3)23(27-2)12-20(21)18-10-15-6-4-5-9-25(15)14-22(17)18/h7-8,11-13,15H,4-6,9-10,14H2,1-3H3/p+1/fC24H28NO3/h25H/q+1

InChI_3D 1S/C24H27NO3/c1-26-16-7-8-17-19(11-16)21-13-24(28-3)23(27-2)12-20(21)18-10-15-6-4-5-9-25(15)14-22(17)18/h7-8,11-13,15H,4-6,9-10,14H2,1-3H3/p+1/t15-/m1/s1

AuxInfo 1/1/N:22,24,23,17,18,19,2,1,20,15,3,5,4,16,21,12,6,11,7,9,8,10,14,13,25,26,28,27/F:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;s3d6;d4s7;d5s8;s6;s9d10;s2d3;s4;s5d13;s11;s10;;s17;s17;s18;s15s19;;;;s16s20s21;s12s22;s13s23;s14s24;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;/rC:4.3565,-2.4973,0;5.2306,-2.9979,0;6.0947,-1.4822,0;6.0778,.5334,0;4.3288,1.5216,0;4.3527,-1.4921,0;5.224,-.9862,0;5.2131,.0248,0;4.3389,.5216,0;3.4774,-.9968,0;3.473,.0129,0;6.1028,-2.4858,0;6.0698,1.5386,0;5.1898,2.0331,0;2.6017,.5085,0;2.6085,-1.502,0;;-.0014,-1.0069,0;.8664,.5024,0;.8686,-1.5094,0;1.7371,.0045,0;7.8348,-2.4725,0;6.9211,3.047,0;4.3058,3.5226,0;1.738,-1.0019,0;6.9726,-2.9791,0;6.9309,2.0471,0;5.1778,3.033,0;3.9244,-2.7489,0;5.2333,-3.4979,0;6.526,-1.2292,0;6.5128,.2869,0;3.893,1.7667,0;2.2784,.8899,0;2.9209,.8933,0;2.9309,-1.8841,0;2.288,-1.8858,0;-.4924,-.0867,0;-.1714,.4697,0;-.1727,-1.4766,0;-.4937,-.9196,0;.544,.8846,0;1.1865,.8865,0;1.1912,-1.8914,0;.5478,-1.8929,0;2.1707,-.2444,0;7.5815,-2.0414,0;8.0881,-2.9036,0;8.2659,-2.2192,0;6.4211,3.0421,0;7.4211,3.0519,0;6.9162,3.547,0;4.061,3.0866,0;4.5505,3.9586,0;3.8698,3.7673,0;1.3043,-.7531,0;

Duplicates ChEBI3932_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3932_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3932_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3932_p7.sdf

Formula	C₂₄H₂₈NO₃
MW	378.49
InChIKey	RSHYSOGXGSUUIJ-XAMRCELENA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.76
logP	5.0815
PSA	32.13
MR	118.443
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.23302
PM7_Total_Energy_ev	-4390.81406
PM7_Electronic_Energy_ev	-38493.89358
PM7_Dipole_Debye	14.15724
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.906
PM7_LUMO_Energy_ev	-3.668
PM7_COSMO_Area_square_ang	395.15
PM7_COSMO_Volue_cubic_ang	459.52
PM7_Electron_Affinity_ev	3.668
PM7_Ionization_Energy_ev	10.906
PM7_Energy_Gap_ev	7.238
PM7_Global_Hardness_ev	3.619
PM7_Global_Softness_ev	0.27631942525559544
PM7_Chemical_Potential_ev	-7.287
PM7_Electronigativity_ev	7.287
PM7_Back_Donation_Energy_ev	-0.90475
PM7_Electrophilicity_ev	7.336331721470019
OPENEYE_Name	(10~{R},14~{a}~{R})-2,3,6-trimethoxy-9,10,11,12,13,14,14~{a},15-octahydrophenanthro[9,10-b]quinolizin-10-ium
SMILES	c1cc(cc2c1c3c(c4c2cc(c(c4)OC)OC)CC5CCCC[NH+]5C3)OC
Canonical_SMILES	COc1ccc2c(c1)c1cc(OC)c(cc1c1c2C[N@H+]2CCCC[C@@H]2C1)OC
InChI	1/C24H27NO3/c1-26-16-7-8-17-19(11-16)21-13-24(28-3)23(27-2)12-20(21)18-10-15-6-4-5-9-25(15)14-22(17)18/h7-8,11-13,15H,4-6,9-10,14H2,1-3H3/p+1/fC24H28NO3/h25H/q+1
InChI_3D	1S/C24H27NO3/c1-26-16-7-8-17-19(11-16)21-13-24(28-3)23(27-2)12-20(21)18-10-15-6-4-5-9-25(15)14-22(17)18/h7-8,11-13,15H,4-6,9-10,14H2,1-3H3/p+1/t15-/m1/s1
AuxInfo	1/1/N:22,24,23,17,18,19,2,1,20,15,3,5,4,16,21,12,6,11,7,9,8,10,14,13,25,26,28,27/F:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;s3d6;d4s7;d5s8;s6;s9d10;s2d3;s4;s5d13;s11;s10;;s17;s17;s18;s15s19;;;;s16s20s21;s12s22;s13s23;s14s24;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;/rC:4.3565,-2.4973,0;5.2306,-2.9979,0;6.0947,-1.4822,0;6.0778,.5334,0;4.3288,1.5216,0;4.3527,-1.4921,0;5.224,-.9862,0;5.2131,.0248,0;4.3389,.5216,0;3.4774,-.9968,0;3.473,.0129,0;6.1028,-2.4858,0;6.0698,1.5386,0;5.1898,2.0331,0;2.6017,.5085,0;2.6085,-1.502,0;;-.0014,-1.0069,0;.8664,.5024,0;.8686,-1.5094,0;1.7371,.0045,0;7.8348,-2.4725,0;6.9211,3.047,0;4.3058,3.5226,0;1.738,-1.0019,0;6.9726,-2.9791,0;6.9309,2.0471,0;5.1778,3.033,0;3.9244,-2.7489,0;5.2333,-3.4979,0;6.526,-1.2292,0;6.5128,.2869,0;3.893,1.7667,0;2.2784,.8899,0;2.9209,.8933,0;2.9309,-1.8841,0;2.288,-1.8858,0;-.4924,-.0867,0;-.1714,.4697,0;-.1727,-1.4766,0;-.4937,-.9196,0;.544,.8846,0;1.1865,.8865,0;1.1912,-1.8914,0;.5478,-1.8929,0;2.1707,-.2444,0;7.5815,-2.0414,0;8.0881,-2.9036,0;8.2659,-2.2192,0;6.4211,3.0421,0;7.4211,3.0519,0;6.9162,3.547,0;4.061,3.0866,0;4.5505,3.9586,0;3.8698,3.7673,0;1.3043,-.7531,0;
Duplicates	ChEBI3932_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3932_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3932_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3932_p7.sdf