CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07006 (6346)

Formula C₂₄H₂₀N₂O₅

MW 416.43

InChIKey AOGOZJCRIFBTTN-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.51

logP 3.1976

PSA 104.55

MR 121.016

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.04487

PM7_Total_Energy_ev -5065.66861

PM7_Electronic_Energy_ev -43114.58228

PM7_Dipole_Debye 4.63029

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.422

PM7_LUMO_Energy_ev -1.423

PM7_COSMO_Area_square_ang 403.37

PM7_COSMO_Volue_cubic_ang 474.05

PM7_Electron_Affinity_ev 1.423

PM7_Ionization_Energy_ev 8.422

PM7_Energy_Gap_ev 6.999

PM7_Global_Hardness_ev 3.4995

PM7_Global_Softness_ev 0.2857551078725532

PM7_Chemical_Potential_ev -4.9225

PM7_Electronigativity_ev 4.9225

PM7_Back_Donation_Energy_ev -0.874875

PM7_Electrophilicity_ev 3.4620669024146307

OPENEYE_Name 9-hydroxy-6-(3-hydroxypropyl)-4-(2-methoxyphenyl)pyrrolo[3,4-c]carbazole-1,3-dione

SMILES c1ccc(c(c1)c2cc3c(c4cc(ccc4n3CCCO)O)c5c2C(=O)NC5=O)OC

Canonical_SMILES OCCCn1c2ccc(cc2c2c1cc(c1ccccc1OC)c1c2c(=O)[nH]c1=O)O

InChI 1/C24H20N2O5/c1-31-19-6-3-2-5-14(19)15-12-18-20(22-21(15)23(29)25-24(22)30)16-11-13(28)7-8-17(16)26(18)9-4-10-27/h2-3,5-8,11-12,27-28H,4,9-10H2,1H3,(H,25,29,30)/f/h25H

InChI_3D 1S/C24H20N2O5/c1-31-19-6-3-2-5-14(19)15-12-18-20(22-21(15)23(29)25-24(22)30)16-11-13(28)7-8-17(16)26(18)9-4-10-27/h2-3,5-8,11-12,27-28H,4,9-10H2,1H3,(H,25,29,30)

AuxInfo 1/1/N:21,1,2,22,3,5,6,4,23,24,7,8,17,11,12,9,15,16,18,10,14,13,20,19,26,25,30,29,28,27,31/F:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;s7;s9;d3;d8s11;s10;s12d13;s4d9;s8d10;s6d7;d5s11;s13;s14;;;s22;s22;s15s16s23;s19s20;d19;d20;s17;s24;s18s21;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;s21;s22;s22;s23;s23;s24;s24;s26;s29;s30;/rC:;-.8675,.4975,0;.8675,.4975,0;5.0519,5.7571,0;-.8675,1.5027,0;6.0461,5.6496,0;5.8599,3.9276,0;2.3886,3.3732,0;4.8657,4.035,0;4.1206,3.3681,0;.8675,1.5027,0;2.3856,2.3732,0;4.1177,2.3681,0;3.2502,1.8707,0;4.4617,4.9498,0;3.2561,3.8707,0;6.4501,4.7349,0;0,2.0104,0;4.8588,1.6968,0;3.4552,.8919,0;-.866,3.5104,0;2.133,6.3384,0;2.7999,5.5933,0;1.4661,7.0835,0;3.4669,4.8482,0;4.4494,.7845,0;5.8376,1.9018,0;2.7839,.1507,0;7.4443,4.6274,0;.7991,7.8287,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;4.8498,6.2144,0;-1.3012,1.7514,0;6.3412,6.0532,0;6.062,3.4702,0;1.9563,3.6245,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;2.5056,6.6719,0;1.7604,6.005,0;2.4274,5.2598,0;3.1725,5.9268,0;1.8386,7.417,0;1.0935,6.7501,0;4.6981,.3507,0;7.6463,4.17,0;.955,8.3037,0;

Duplicates DB07006

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07006.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07006.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07006.sdf

Formula	C₂₄H₂₀N₂O₅
MW	416.43
InChIKey	AOGOZJCRIFBTTN-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.51
logP	3.1976
PSA	104.55
MR	121.016
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.04487
PM7_Total_Energy_ev	-5065.66861
PM7_Electronic_Energy_ev	-43114.58228
PM7_Dipole_Debye	4.63029
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.422
PM7_LUMO_Energy_ev	-1.423
PM7_COSMO_Area_square_ang	403.37
PM7_COSMO_Volue_cubic_ang	474.05
PM7_Electron_Affinity_ev	1.423
PM7_Ionization_Energy_ev	8.422
PM7_Energy_Gap_ev	6.999
PM7_Global_Hardness_ev	3.4995
PM7_Global_Softness_ev	0.2857551078725532
PM7_Chemical_Potential_ev	-4.9225
PM7_Electronigativity_ev	4.9225
PM7_Back_Donation_Energy_ev	-0.874875
PM7_Electrophilicity_ev	3.4620669024146307
OPENEYE_Name	9-hydroxy-6-(3-hydroxypropyl)-4-(2-methoxyphenyl)pyrrolo[3,4-c]carbazole-1,3-dione
SMILES	c1ccc(c(c1)c2cc3c(c4cc(ccc4n3CCCO)O)c5c2C(=O)NC5=O)OC
Canonical_SMILES	OCCCn1c2ccc(cc2c2c1cc(c1ccccc1OC)c1c2c(=O)[nH]c1=O)O
InChI	1/C24H20N2O5/c1-31-19-6-3-2-5-14(19)15-12-18-20(22-21(15)23(29)25-24(22)30)16-11-13(28)7-8-17(16)26(18)9-4-10-27/h2-3,5-8,11-12,27-28H,4,9-10H2,1H3,(H,25,29,30)/f/h25H
InChI_3D	1S/C24H20N2O5/c1-31-19-6-3-2-5-14(19)15-12-18-20(22-21(15)23(29)25-24(22)30)16-11-13(28)7-8-17(16)26(18)9-4-10-27/h2-3,5-8,11-12,27-28H,4,9-10H2,1H3,(H,25,29,30)
AuxInfo	1/1/N:21,1,2,22,3,5,6,4,23,24,7,8,17,11,12,9,15,16,18,10,14,13,20,19,26,25,30,29,28,27,31/F:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;s7;s9;d3;d8s11;s10;s12d13;s4d9;s8d10;s6d7;d5s11;s13;s14;;;s22;s22;s15s16s23;s19s20;d19;d20;s17;s24;s18s21;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;s21;s22;s22;s23;s23;s24;s24;s26;s29;s30;/rC:;-.8675,.4975,0;.8675,.4975,0;5.0519,5.7571,0;-.8675,1.5027,0;6.0461,5.6496,0;5.8599,3.9276,0;2.3886,3.3732,0;4.8657,4.035,0;4.1206,3.3681,0;.8675,1.5027,0;2.3856,2.3732,0;4.1177,2.3681,0;3.2502,1.8707,0;4.4617,4.9498,0;3.2561,3.8707,0;6.4501,4.7349,0;0,2.0104,0;4.8588,1.6968,0;3.4552,.8919,0;-.866,3.5104,0;2.133,6.3384,0;2.7999,5.5933,0;1.4661,7.0835,0;3.4669,4.8482,0;4.4494,.7845,0;5.8376,1.9018,0;2.7839,.1507,0;7.4443,4.6274,0;.7991,7.8287,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;4.8498,6.2144,0;-1.3012,1.7514,0;6.3412,6.0532,0;6.062,3.4702,0;1.9563,3.6245,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;2.5056,6.6719,0;1.7604,6.005,0;2.4274,5.2598,0;3.1725,5.9268,0;1.8386,7.417,0;1.0935,6.7501,0;4.6981,.3507,0;7.6463,4.17,0;.955,8.3037,0;
Duplicates	DB07006
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07006.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07006.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07006.sdf