CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI722_s0 (178)

Formula C₂₇H₂₁NO₁₂

MW 551.46

InChIKey ZYIREGFVRPWOMN-HEDWFHOUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 12

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 13

HB_Donor 9

HB_Acceptor 12

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -0.92

logP 1.6396

PSA 242.15

MR 134.79

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -444.65374

PM7_Total_Energy_ev -7330.15568

PM7_Electronic_Energy_ev -67350.3525

PM7_Dipole_Debye 3.14522

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.3

PM7_LUMO_Energy_ev -2.465

PM7_COSMO_Area_square_ang 474.69

PM7_COSMO_Volue_cubic_ang 566.27

PM7_Electron_Affinity_ev 2.465

PM7_Ionization_Energy_ev 9.3

PM7_Energy_Gap_ev 6.835

PM7_Global_Hardness_ev 3.4175

PM7_Global_Softness_ev 0.29261155815654716

PM7_Chemical_Potential_ev -5.8825

PM7_Electronigativity_ev 5.8825

PM7_Back_Donation_Energy_ev -0.854375

PM7_Electrophilicity_ev 5.062736832479883

OPENEYE_Name (2~{R})-2-[[(5~{S},6~{S})-1,5,6,7,9,11,14-heptahydroxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid

SMILES c1c2c(c(cc1O)O)C(=O)c3c(c(c-4c(c3O)C(C(c5c4c(c(c(c5)C)C(=O)NC(C(=O)O)C)O)O)O)O)C2=O

Canonical_SMILES Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c2c(c1O)c1c([C@@H]([C@H]2O)O)cc(c(c1O)C(=O)N[C@@H](C(=O)O)C)C

InChI 1/C27H21NO12/c1-6-3-9-14(21(33)12(6)26(38)28-7(2)27(39)40)15-16(25(37)20(9)32)24(36)18-17(23(15)35)19(31)10-4-8(29)5-11(30)13(10)22(18)34/h3-5,7,20,25,29-30,32-33,35-37H,1-2H3,(H,28,38)(H,39,40)/f/h28,39H

InChI_3D 1S/C27H21NO12/c1-6-3-9-14(21(33)12(6)26(38)28-7(2)27(39)40)15-16(25(37)20(9)32)24(36)18-17(23(15)35)19(31)10-4-8(29)5-11(30)13(10)22(18)34/h3-5,7,20,25,29-30,32-33,35-37H,1-2H3,(H,28,38)(H,39,40)/t7-,20+,25+/m1/s1

AuxInfo 1/1/N:25,26,2,1,3,13,27,14,11,6,15,10,7,4,5,12,8,9,19,23,17,20,16,18,24,21,22,28,33,34,29,39,36,30,35,37,40,31,32,38/E:(39,40)/F:25,26,2,1,3,13,27,14,11,6,15,10,7,4,5,12,8,9,19,23,17,20,16,18,24,21,22,28,33,34,29,39,36,30,35,37,40,31,38,32/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;d1;s6;;s8;;d2s4;d5;s2d10;s1d3;s3d7;s5d8;d4s10;d9s12;s6s8;s7s9;s10;;s11;s12s23;s13;;s22s26;s21s27;d19;d20;d21;d22;s14;s15;s16;s17;s18;s22;s23;s24;s1;s2;s3;s23;s24;s25;s25;s25;s26;s26;s26;s27;s28;s33;s34;s35;s36;s37;s38;s39;s40;/rC:-6.9506,-1.0555,0;.0097,-1.0051,0;-7.8201,-2.5677,0;-1.729,-1.0199,0;-2.5945,-1.5316,0;-6.0784,-1.5545,0;-6.0775,-2.5626,0;-4.3393,-1.5459,0;-4.3349,-2.5575,0;-.8808,.4928,0;-.8541,-1.5151,0;-2.5873,-2.5422,0;;-7.8186,-1.5589,0;-6.9484,-3.071,0;-3.4719,-1.0363,0;-1.7409,-.02,0;-3.4581,-3.0572,0;-5.2121,-1.0495,0;-5.2053,-3.0637,0;-.8946,1.4927,0;-2.7811,2.9669,0;-.8388,-2.527,0;-1.7098,-3.0393,0;.8602,.51,0;-1.7949,3.9805,0;-1.7812,2.9806,0;-1.7674,1.9807,0;-5.2174,-.0495,0;-5.2027,-4.0637,0;-.0355,2.0046,0;-3.2691,2.0941,0;-8.6847,-1.0591,0;-6.946,-4.071,0;-3.4805,-.0363,0;-2.6133,.4687,0;-3.4501,-4.0572,0;-3.2929,3.8259,0;.1437,-2.3408,0;-.5741,-4.3707,0;-6.9521,-.5555,0;.4451,-1.2509,0;-8.2533,-2.8174,0;-.6629,-2.995,0;-2.0281,-3.4249,0;.6052,.9401,0;1.1152,.0799,0;1.2903,.765,0;-1.295,3.9874,0;-2.2949,3.9737,0;-1.8018,4.4805,0;-1.2812,2.9875,0;-2.1969,1.7248,0;-9.1177,-1.3092,0;-6.5124,-4.32,0;-3.9157,.2099,0;-2.6198,.9687,0;-3.0151,-4.3037,0;-3.7929,3.8191,0;.47,-2.7197,0;-.7413,-4.8419,0;

Duplicates ChEBI722_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI722_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI722_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI722_s0.sdf

Formula	C₂₇H₂₁NO₁₂
MW	551.46
InChIKey	ZYIREGFVRPWOMN-HEDWFHOUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	12
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	13
HB_Donor	9
HB_Acceptor	12
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-0.92
logP	1.6396
PSA	242.15
MR	134.79
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-444.65374
PM7_Total_Energy_ev	-7330.15568
PM7_Electronic_Energy_ev	-67350.3525
PM7_Dipole_Debye	3.14522
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.3
PM7_LUMO_Energy_ev	-2.465
PM7_COSMO_Area_square_ang	474.69
PM7_COSMO_Volue_cubic_ang	566.27
PM7_Electron_Affinity_ev	2.465
PM7_Ionization_Energy_ev	9.3
PM7_Energy_Gap_ev	6.835
PM7_Global_Hardness_ev	3.4175
PM7_Global_Softness_ev	0.29261155815654716
PM7_Chemical_Potential_ev	-5.8825
PM7_Electronigativity_ev	5.8825
PM7_Back_Donation_Energy_ev	-0.854375
PM7_Electrophilicity_ev	5.062736832479883
OPENEYE_Name	(2~{R})-2-[[(5~{S},6~{S})-1,5,6,7,9,11,14-heptahydroxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid
SMILES	c1c2c(c(cc1O)O)C(=O)c3c(c(c-4c(c3O)C(C(c5c4c(c(c(c5)C)C(=O)NC(C(=O)O)C)O)O)O)O)C2=O
Canonical_SMILES	Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c2c(c1O)c1c([C@@H]([C@H]2O)O)cc(c(c1O)C(=O)N[C@@H](C(=O)O)C)C
InChI	1/C27H21NO12/c1-6-3-9-14(21(33)12(6)26(38)28-7(2)27(39)40)15-16(25(37)20(9)32)24(36)18-17(23(15)35)19(31)10-4-8(29)5-11(30)13(10)22(18)34/h3-5,7,20,25,29-30,32-33,35-37H,1-2H3,(H,28,38)(H,39,40)/f/h28,39H
InChI_3D	1S/C27H21NO12/c1-6-3-9-14(21(33)12(6)26(38)28-7(2)27(39)40)15-16(25(37)20(9)32)24(36)18-17(23(15)35)19(31)10-4-8(29)5-11(30)13(10)22(18)34/h3-5,7,20,25,29-30,32-33,35-37H,1-2H3,(H,28,38)(H,39,40)/t7-,20+,25+/m1/s1
AuxInfo	1/1/N:25,26,2,1,3,13,27,14,11,6,15,10,7,4,5,12,8,9,19,23,17,20,16,18,24,21,22,28,33,34,29,39,36,30,35,37,40,31,32,38/E:(39,40)/F:25,26,2,1,3,13,27,14,11,6,15,10,7,4,5,12,8,9,19,23,17,20,16,18,24,21,22,28,33,34,29,39,36,30,35,37,40,31,38,32/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;d1;s6;;s8;;d2s4;d5;s2d10;s1d3;s3d7;s5d8;d4s10;d9s12;s6s8;s7s9;s10;;s11;s12s23;s13;;s22s26;s21s27;d19;d20;d21;d22;s14;s15;s16;s17;s18;s22;s23;s24;s1;s2;s3;s23;s24;s25;s25;s25;s26;s26;s26;s27;s28;s33;s34;s35;s36;s37;s38;s39;s40;/rC:-6.9506,-1.0555,0;.0097,-1.0051,0;-7.8201,-2.5677,0;-1.729,-1.0199,0;-2.5945,-1.5316,0;-6.0784,-1.5545,0;-6.0775,-2.5626,0;-4.3393,-1.5459,0;-4.3349,-2.5575,0;-.8808,.4928,0;-.8541,-1.5151,0;-2.5873,-2.5422,0;;-7.8186,-1.5589,0;-6.9484,-3.071,0;-3.4719,-1.0363,0;-1.7409,-.02,0;-3.4581,-3.0572,0;-5.2121,-1.0495,0;-5.2053,-3.0637,0;-.8946,1.4927,0;-2.7811,2.9669,0;-.8388,-2.527,0;-1.7098,-3.0393,0;.8602,.51,0;-1.7949,3.9805,0;-1.7812,2.9806,0;-1.7674,1.9807,0;-5.2174,-.0495,0;-5.2027,-4.0637,0;-.0355,2.0046,0;-3.2691,2.0941,0;-8.6847,-1.0591,0;-6.946,-4.071,0;-3.4805,-.0363,0;-2.6133,.4687,0;-3.4501,-4.0572,0;-3.2929,3.8259,0;.1437,-2.3408,0;-.5741,-4.3707,0;-6.9521,-.5555,0;.4451,-1.2509,0;-8.2533,-2.8174,0;-.6629,-2.995,0;-2.0281,-3.4249,0;.6052,.9401,0;1.1152,.0799,0;1.2903,.765,0;-1.295,3.9874,0;-2.2949,3.9737,0;-1.8018,4.4805,0;-1.2812,2.9875,0;-2.1969,1.7248,0;-9.1177,-1.3092,0;-6.5124,-4.32,0;-3.9157,.2099,0;-2.6198,.9687,0;-3.0151,-4.3037,0;-3.7929,3.8191,0;.47,-2.7197,0;-.7413,-4.8419,0;
Duplicates	ChEBI722_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI722_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI722_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI722_s0.sdf