CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2902 (900)

Formula C₃₄H₃₀N₂O₉

MW 610.62

InChIKey PLAXYWZLYBHIDB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 45

Number_Rings 7

Number_Bonds 81

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 11

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.95

logP 5.0649

PSA 152.61

MR 171.514

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -268.12981

PM7_Total_Energy_ev -7610.39056

PM7_Electronic_Energy_ev -78001.67703

PM7_Dipole_Debye 6.61378

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.563

PM7_LUMO_Energy_ev -1.101

PM7_COSMO_Area_square_ang 545.88

PM7_COSMO_Volue_cubic_ang 676.89

PM7_Electron_Affinity_ev 1.101

PM7_Ionization_Energy_ev 8.563

PM7_Energy_Gap_ev 7.462

PM7_Global_Hardness_ev 3.731

PM7_Global_Softness_ev 0.2680246582685607

PM7_Chemical_Potential_ev -4.832

PM7_Electronigativity_ev 4.832

PM7_Back_Donation_Energy_ev -0.93275

PM7_Electrophilicity_ev 3.128949879388904

OPENEYE_Name (1~{S},2~{R})-10-(4,8-dihydroxy-6-methoxy-10-methyl-9-oxo-acridin-3-yl)oxy-1,5-dihydroxy-2-isopropyl-11-methyl-1,2-dihydrofuro[2,3-c]acridin-6-one

SMILES c1cc2c(c(c1)Oc3ccc4c(c3O)n(c5cc(cc(c5c4=O)O)OC)C)n(c6c(c2=O)c(cc7c6C(C(O7)C(C)C)O)O)C

Canonical_SMILES COc1cc(O)c2c(c1)n(C)c1c(c2=O)ccc(c1O)Oc1cccc2c1n(C)c1c3c(O[C@@H]([C@H]3O)C(C)C)cc(c1c2=O)O

InChI 1/C34H30N2O9/c1-14(2)34-33(42)26-23(45-34)13-20(38)25-29(26)36(4)27-16(31(25)40)7-6-8-21(27)44-22-10-9-17-28(32(22)41)35(3)18-11-15(43-5)12-19(37)24(18)30(17)39/h6-14,33-34,37-38,41-42H,1-5H3

InChI_3D 1S/C34H30N2O9/c1-14(2)34-33(42)26-23(45-34)13-20(38)25-29(26)36(4)27-16(31(25)40)7-6-8-21(27)44-22-10-9-17-28(32(22)41)35(3)18-11-15(43-5)12-19(37)24(18)30(17)39/h6-14,33-34,37-38,41-42H,1-5H3/t33-,34+/m0/s1

AuxInfo 1/0/N:29,30,31,32,33,1,2,4,3,5,6,8,7,34,21,9,10,14,23,22,19,20,18,11,12,13,15,16,17,26,25,24,27,28,35,36,41,40,38,37,42,43,45,44,39/E:(1,2)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;s2;s3;;;;d6s11;d9;d10;s12d13;d7s13;d4s15;s5;s6d8;s7d12;s8d11;s16d20;s9s12;s10s11;s13;s27;;;;;;s28s29s30;s14s16s31;s15s17s32;d25;d26;s18s28;s22;s23;s24;s27;s19s20;s21s33;s1;s2;s3;s4;s5;s6;s7;s8;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s40;s41;s42;s43;/rC:;.8689,-.502,0;-1.7252,3.77,0;.0009,1.0112,0;-.8545,3.2671,0;-1.6933,7.7861,0;5.2178,-.008,0;-3.4372,7.7981,0;1.7377,-.0031,0;-1.7132,4.7755,0;-2.5749,6.2846,0;3.4722,-.0076,0;4.3461,1.5014,0;-1.6989,6.7836,0;1.7435,1.0042,0;-.8399,5.2742,0;3.4788,.9979,0;5.2177,.9946,0;.8753,1.5107,0;.0195,3.7646,0;-2.5613,8.2972,0;4.3494,-.5121,0;-3.4451,6.788,0;.0226,4.765,0;2.6045,-.5048,0;-2.5817,5.2769,0;4.3426,2.5101,0;6.0926,2.5101,0;7.0926,4.2601,0;6.0926,5.2601,0;.0344,6.7682,0;2.6186,3.2541,0;-3.4167,9.8033,0;6.0926,4.2601,0;-.8351,6.2743,0;2.6126,1.5041,0;2.6023,-1.5048,0;-3.4494,4.7799,0;6.0926,1.4998,0;4.3514,-1.5121,0;-4.3133,6.2917,0;.8918,5.2595,0;4.3406,4.2601,0;.8833,3.2607,0;-2.5542,9.2971,0;-.4332,-.2497,0;.8682,-1.002,0;-2.1598,3.5226,0;-.4314,1.2624,0;-.856,2.7671,0;-1.2585,8.033,0;5.6511,-.2575,0;-3.8685,8.051,0;3.8426,2.5089,0;6.5926,2.5101,0;7.0926,4.7601,0;7.0926,3.7601,0;7.5926,4.2601,0;5.5926,5.2601,0;6.5926,5.2601,0;6.0926,5.7601,0;-.2126,7.203,0;.2813,6.3335,0;.4691,7.0152,0;2.1186,3.2558,0;3.1186,3.2524,0;2.6203,3.7541,0;-3.6697,9.372,0;-3.1636,10.2345,0;-3.8479,10.0563,0;5.5926,4.2601,0;4.7849,-1.7612,0;-4.3154,5.7917,0;1.3232,5.0067,0;3.9073,4.5096,0;

Duplicates ChEBI2902

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2902.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2902.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2902.sdf

Formula	C₃₄H₃₀N₂O₉
MW	610.62
InChIKey	PLAXYWZLYBHIDB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	45
Number_Rings	7
Number_Bonds	81
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	11
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.95
logP	5.0649
PSA	152.61
MR	171.514
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-268.12981
PM7_Total_Energy_ev	-7610.39056
PM7_Electronic_Energy_ev	-78001.67703
PM7_Dipole_Debye	6.61378
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.563
PM7_LUMO_Energy_ev	-1.101
PM7_COSMO_Area_square_ang	545.88
PM7_COSMO_Volue_cubic_ang	676.89
PM7_Electron_Affinity_ev	1.101
PM7_Ionization_Energy_ev	8.563
PM7_Energy_Gap_ev	7.462
PM7_Global_Hardness_ev	3.731
PM7_Global_Softness_ev	0.2680246582685607
PM7_Chemical_Potential_ev	-4.832
PM7_Electronigativity_ev	4.832
PM7_Back_Donation_Energy_ev	-0.93275
PM7_Electrophilicity_ev	3.128949879388904
OPENEYE_Name	(1~{S},2~{R})-10-(4,8-dihydroxy-6-methoxy-10-methyl-9-oxo-acridin-3-yl)oxy-1,5-dihydroxy-2-isopropyl-11-methyl-1,2-dihydrofuro[2,3-c]acridin-6-one
SMILES	c1cc2c(c(c1)Oc3ccc4c(c3O)n(c5cc(cc(c5c4=O)O)OC)C)n(c6c(c2=O)c(cc7c6C(C(O7)C(C)C)O)O)C
Canonical_SMILES	COc1cc(O)c2c(c1)n(C)c1c(c2=O)ccc(c1O)Oc1cccc2c1n(C)c1c3c(O[C@@H]([C@H]3O)C(C)C)cc(c1c2=O)O
InChI	1/C34H30N2O9/c1-14(2)34-33(42)26-23(45-34)13-20(38)25-29(26)36(4)27-16(31(25)40)7-6-8-21(27)44-22-10-9-17-28(32(22)41)35(3)18-11-15(43-5)12-19(37)24(18)30(17)39/h6-14,33-34,37-38,41-42H,1-5H3
InChI_3D	1S/C34H30N2O9/c1-14(2)34-33(42)26-23(45-34)13-20(38)25-29(26)36(4)27-16(31(25)40)7-6-8-21(27)44-22-10-9-17-28(32(22)41)35(3)18-11-15(43-5)12-19(37)24(18)30(17)39/h6-14,33-34,37-38,41-42H,1-5H3/t33-,34+/m0/s1
AuxInfo	1/0/N:29,30,31,32,33,1,2,4,3,5,6,8,7,34,21,9,10,14,23,22,19,20,18,11,12,13,15,16,17,26,25,24,27,28,35,36,41,40,38,37,42,43,45,44,39/E:(1,2)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;s2;s3;;;;d6s11;d9;d10;s12d13;d7s13;d4s15;s5;s6d8;s7d12;s8d11;s16d20;s9s12;s10s11;s13;s27;;;;;;s28s29s30;s14s16s31;s15s17s32;d25;d26;s18s28;s22;s23;s24;s27;s19s20;s21s33;s1;s2;s3;s4;s5;s6;s7;s8;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s40;s41;s42;s43;/rC:;.8689,-.502,0;-1.7252,3.77,0;.0009,1.0112,0;-.8545,3.2671,0;-1.6933,7.7861,0;5.2178,-.008,0;-3.4372,7.7981,0;1.7377,-.0031,0;-1.7132,4.7755,0;-2.5749,6.2846,0;3.4722,-.0076,0;4.3461,1.5014,0;-1.6989,6.7836,0;1.7435,1.0042,0;-.8399,5.2742,0;3.4788,.9979,0;5.2177,.9946,0;.8753,1.5107,0;.0195,3.7646,0;-2.5613,8.2972,0;4.3494,-.5121,0;-3.4451,6.788,0;.0226,4.765,0;2.6045,-.5048,0;-2.5817,5.2769,0;4.3426,2.5101,0;6.0926,2.5101,0;7.0926,4.2601,0;6.0926,5.2601,0;.0344,6.7682,0;2.6186,3.2541,0;-3.4167,9.8033,0;6.0926,4.2601,0;-.8351,6.2743,0;2.6126,1.5041,0;2.6023,-1.5048,0;-3.4494,4.7799,0;6.0926,1.4998,0;4.3514,-1.5121,0;-4.3133,6.2917,0;.8918,5.2595,0;4.3406,4.2601,0;.8833,3.2607,0;-2.5542,9.2971,0;-.4332,-.2497,0;.8682,-1.002,0;-2.1598,3.5226,0;-.4314,1.2624,0;-.856,2.7671,0;-1.2585,8.033,0;5.6511,-.2575,0;-3.8685,8.051,0;3.8426,2.5089,0;6.5926,2.5101,0;7.0926,4.7601,0;7.0926,3.7601,0;7.5926,4.2601,0;5.5926,5.2601,0;6.5926,5.2601,0;6.0926,5.7601,0;-.2126,7.203,0;.2813,6.3335,0;.4691,7.0152,0;2.1186,3.2558,0;3.1186,3.2524,0;2.6203,3.7541,0;-3.6697,9.372,0;-3.1636,10.2345,0;-3.8479,10.0563,0;5.5926,4.2601,0;4.7849,-1.7612,0;-4.3154,5.7917,0;1.3232,5.0067,0;3.9073,4.5096,0;
Duplicates	ChEBI2902
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2902.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2902.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2902.sdf