CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00696_p0 (771)

Formula C₃₃H₃₅N₅O₅

MW 581.67

InChIKey XCGSFFUVFURLIX-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 43

Number_Rings 8

Number_Bonds 85

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 10

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.9

logP 2.1954

PSA 118.21

MR 170.342

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.80517

PM7_Total_Energy_ev -6932.80552

PM7_Electronic_Energy_ev -75625.00557

PM7_Dipole_Debye 5.40566

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.271

PM7_LUMO_Energy_ev -0.441

PM7_COSMO_Area_square_ang 537.02

PM7_COSMO_Volue_cubic_ang 680.76

PM7_Electron_Affinity_ev 0.441

PM7_Ionization_Energy_ev 8.271

PM7_Energy_Gap_ev 7.83

PM7_Global_Hardness_ev 3.915

PM7_Global_Softness_ev 0.2554278416347382

PM7_Chemical_Potential_ev -4.356

PM7_Electronigativity_ev 4.356

PM7_Back_Donation_Energy_ev -0.97875

PM7_Electrophilicity_ev 2.423337931034483

OPENEYE_Name (6~{a}~{R},7~{R},9~{R})-~{N}-[(1~{S},2~{S},4~{R},7~{S})-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl]-7-methyl-6,6~{a},8,9-tetrahydro-4~{H}-indolo[4,3-fg]quinoline-9-carboxamide

SMILES c1ccc(cc1)CC2C(=O)N3CCCC3C4(N2C(=O)C(O4)(C)NC(=O)C5C=C6c7cccc8c7c(c[nH]8)CC6N(C5)C)O

Canonical_SMILES O=C([C@H]1CN(C)[C@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)N[C@]1(C)O[C@@]2(N(C1=O)[C@@H](Cc1ccccc1)C(=O)N1[C@H]2CCC1)O

InChI 1/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/f/h35H

InChI_3D 1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/t21-,25-,26+,27+,32-,33+/m1/s1

AuxInfo 1/1/N:31,32,1,2,3,4,21,6,7,5,8,22,23,33,15,20,9,24,13,12,25,11,16,14,26,27,28,10,19,17,18,29,30,34,38,37,35,36,41,39,40,43,42/E:(4,5)(8,9)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;s5d10;d9s10;d6s7;d8s10;;s11d15;;;;s12;;s21;s21;;s15s19s24;s16s20;s17;s22;s18;s28;s29;;s13s27;s9s14;s17s23s28;s18s27s30;s24s26s32;s19s29;d17;d18;d19;s29s30;s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s31;s31;s31;s32;s32;s32;s33;s33;s34;s38;s43;/rC:-5.8571,7.1866,0;-6.5224,6.44,0;-4.8767,6.9895,0;3.5704,3.0733,0;2.6713,2.5714,0;-6.204,5.4865,0;-4.5584,6.036,0;4.4538,2.5485,0;5.3194,.0131,0;3.5469,1.022,0;2.6635,1.5469,0;3.5546,-.0001,0;-5.2204,5.2797,0;4.4381,1.5218,0;.8866,1.5462,0;1.7733,1.0273,0;-6.6226,3.3315,0;-4.1618,2.175,0;-1.7228,.72,0;2.66,-.5097,0;-8.2738,1.2907,0;-7.3644,.8548,0;-8.1401,2.2901,0;;0,1.0273,0;1.7746,0,0;-5.6147,3.3031,0;-6.669,1.5848,0;-4.0899,1.1775,0;-5.6608,1.5661,0;-3.8125,.2168,0;.8863,-1.5084,0;-4.6661,3.6198,0;5.3118,1.0353,0;-7.1484,2.4719,0;-5.1325,2.4152,0;.8866,-.5084,0;-2.3671,1.4848,0;-7.0992,4.2106,0;-3.397,2.8193,0;-2.063,-.2204,0;-5.0165,.8012,0;-6.0909,.6633,0;-6.0155,7.6609,0;-7.0122,6.5407,0;-4.5457,7.3642,0;3.5771,3.5733,0;2.2411,2.8262,0;-6.5367,5.1132,0;-4.0682,5.9375,0;4.8902,2.7925,0;5.6756,-.3378,0;.8866,2.0462,0;2.9801,-.8938,0;2.3382,-.8924,0;-8.7597,1.4084,0;-8.4416,.8197,0;-7.6265,.429,0;-6.9683,.5496,0;-8.1783,2.7886,0;-8.6399,2.3042,0;-.1701,-.4702,0;-.4925,.0863,0;-.1729,1.4965,0;2.2073,.2505,0;-5.6879,3.7977,0;-6.4089,2.0119,0;-4.2929,.078,0;-3.6738,-.2636,0;-3.3321,.3555,0;1.3863,-1.5086,0;.3863,-1.5082,0;.8861,-2.0084,0;-4.5078,3.1455,0;-4.1919,3.7782,0;5.7419,1.2903,0;-2.197,1.955,0;-5.8075,.2514,0;

Duplicates DB00696_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00696_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00696_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00696_p0.sdf

Formula	C₃₃H₃₅N₅O₅
MW	581.67
InChIKey	XCGSFFUVFURLIX-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	43
Number_Rings	8
Number_Bonds	85
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	10
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.9
logP	2.1954
PSA	118.21
MR	170.342
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.80517
PM7_Total_Energy_ev	-6932.80552
PM7_Electronic_Energy_ev	-75625.00557
PM7_Dipole_Debye	5.40566
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.271
PM7_LUMO_Energy_ev	-0.441
PM7_COSMO_Area_square_ang	537.02
PM7_COSMO_Volue_cubic_ang	680.76
PM7_Electron_Affinity_ev	0.441
PM7_Ionization_Energy_ev	8.271
PM7_Energy_Gap_ev	7.83
PM7_Global_Hardness_ev	3.915
PM7_Global_Softness_ev	0.2554278416347382
PM7_Chemical_Potential_ev	-4.356
PM7_Electronigativity_ev	4.356
PM7_Back_Donation_Energy_ev	-0.97875
PM7_Electrophilicity_ev	2.423337931034483
OPENEYE_Name	(6~{a}~{R},7~{R},9~{R})-~{N}-[(1~{S},2~{S},4~{R},7~{S})-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl]-7-methyl-6,6~{a},8,9-tetrahydro-4~{H}-indolo[4,3-fg]quinoline-9-carboxamide
SMILES	c1ccc(cc1)CC2C(=O)N3CCCC3C4(N2C(=O)C(O4)(C)NC(=O)C5C=C6c7cccc8c7c(c[nH]8)CC6N(C5)C)O
Canonical_SMILES	O=C([C@H]1CN(C)[C@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)N[C@]1(C)O[C@@]2(N(C1=O)[C@@H](Cc1ccccc1)C(=O)N1[C@H]2CCC1)O
InChI	1/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/f/h35H
InChI_3D	1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/t21-,25-,26+,27+,32-,33+/m1/s1
AuxInfo	1/1/N:31,32,1,2,3,4,21,6,7,5,8,22,23,33,15,20,9,24,13,12,25,11,16,14,26,27,28,10,19,17,18,29,30,34,38,37,35,36,41,39,40,43,42/E:(4,5)(8,9)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;s5d10;d9s10;d6s7;d8s10;;s11d15;;;;s12;;s21;s21;;s15s19s24;s16s20;s17;s22;s18;s28;s29;;s13s27;s9s14;s17s23s28;s18s27s30;s24s26s32;s19s29;d17;d18;d19;s29s30;s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s31;s31;s31;s32;s32;s32;s33;s33;s34;s38;s43;/rC:-5.8571,7.1866,0;-6.5224,6.44,0;-4.8767,6.9895,0;3.5704,3.0733,0;2.6713,2.5714,0;-6.204,5.4865,0;-4.5584,6.036,0;4.4538,2.5485,0;5.3194,.0131,0;3.5469,1.022,0;2.6635,1.5469,0;3.5546,-.0001,0;-5.2204,5.2797,0;4.4381,1.5218,0;.8866,1.5462,0;1.7733,1.0273,0;-6.6226,3.3315,0;-4.1618,2.175,0;-1.7228,.72,0;2.66,-.5097,0;-8.2738,1.2907,0;-7.3644,.8548,0;-8.1401,2.2901,0;;0,1.0273,0;1.7746,0,0;-5.6147,3.3031,0;-6.669,1.5848,0;-4.0899,1.1775,0;-5.6608,1.5661,0;-3.8125,.2168,0;.8863,-1.5084,0;-4.6661,3.6198,0;5.3118,1.0353,0;-7.1484,2.4719,0;-5.1325,2.4152,0;.8866,-.5084,0;-2.3671,1.4848,0;-7.0992,4.2106,0;-3.397,2.8193,0;-2.063,-.2204,0;-5.0165,.8012,0;-6.0909,.6633,0;-6.0155,7.6609,0;-7.0122,6.5407,0;-4.5457,7.3642,0;3.5771,3.5733,0;2.2411,2.8262,0;-6.5367,5.1132,0;-4.0682,5.9375,0;4.8902,2.7925,0;5.6756,-.3378,0;.8866,2.0462,0;2.9801,-.8938,0;2.3382,-.8924,0;-8.7597,1.4084,0;-8.4416,.8197,0;-7.6265,.429,0;-6.9683,.5496,0;-8.1783,2.7886,0;-8.6399,2.3042,0;-.1701,-.4702,0;-.4925,.0863,0;-.1729,1.4965,0;2.2073,.2505,0;-5.6879,3.7977,0;-6.4089,2.0119,0;-4.2929,.078,0;-3.6738,-.2636,0;-3.3321,.3555,0;1.3863,-1.5086,0;.3863,-1.5082,0;.8861,-2.0084,0;-4.5078,3.1455,0;-4.1919,3.7782,0;5.7419,1.2903,0;-2.197,1.955,0;-5.8075,.2514,0;
Duplicates	DB00696_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00696_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00696_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00696_p0.sdf